• Doctorandus title - comparable to BS, Chemistry, University of Amsterdam, 1991
• Ph D, Chemistry, Delft University of Technology, 1996

Journal Articles

P. S. Krstic, Somya Dwivedi, E. T. Ostrowski, S. Abe, A. Maan, Adrianus C van Duin and B. E. Koel, 2023, "Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide", Journal of Chemical Physics, 159, (24)

Leon C. Thijs, Efstratios M. Kritikos, Andrea Giusti, Marie Aline van Ende, Adrianus C van Duin and Xiao Cheng Mi, 2023, "Effect of Fe-O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics", Journal of Physical Chemistry A, 127, (48), pp. 10339-10355

Waqar Ahmad, Paramita Koley, Swarit Dwivedi, Rajan Lakshman, Yun Kyung Shin, Adrianus C van Duin, Abhijit Shrotri and Akshat Tanksale, 2023, "Aqueous phase conversion of CO2 into acetic acid over thermally transformed MIL-88B catalyst", Nature Communications, 14, (1)

Haoyue Zhu, Nadire Nayir, Tanushree H. Choudhury, Anushka Bansal, Benjamin Huet, Kunyan Zhang, Alexander A. Puretzky, Saiphaneendra Bachu, Krystal York, Thomas V. Mc Knight, Nicholas Trainor, Aaryan Oberoi, Ke Wang, Saptarshi Das, Robert A. Makin, Steven M. Durbin, Shengxi Huang, Nasim Alem, Vincent H Crespi, Adrianus C van Duin and Joan M Redwing, 2023, "Step engineering for nucleation and domain orientation control in WSe2 epitaxy on c-plane sapphire", Nature Nanotechnology, 18, (11), pp. 1295-1302

Kamyar Akbari Roshan, Mahdi Khajeh Talkhoncheh, Mert Yigit Sengul, David J Miller and Adrianus C van Duin, 2023, "Optimization of ReaxFF Reactive Force Field Parameters for Cu/Si/O Systems via Neural Network Inversion with Application to Copper Oxide Interaction with Silicon", Journal of Physical Chemistry C, 127, (41), pp. 20445-20458

Mohammad M. Afroz, Yun Kyung Shin, Adrianus C van Duin and Katie D. Li-Oakey, 2023, "ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape-memory polyurethane", Journal of Applied Polymer Science, 140, (39)

Bruno Bezerra de Souza, Shaini Aluthgun Hewage, Jitendra A. Kewalramani, Adri Ct van Duin and Jay N. Meegoda, 2023, "A ReaxFF-based molecular dynamics study of the destruction of PFAS due to ultrasound", Environmental Pollution, 333

P. S. Krstic, E. T. Ostrowski, Somya Dwivedi, S. Abe, A. Maan, Adrianus C van Duin and B. E. Koel, 2023, "Detailed studies of the processes in low energy H irradiation of Li and Li-compound surfaces", Journal of Applied Physics, 134, (10)

Ivan Gallegos, Josh Kemppainen, Jacob R. Gissinger, Malgorzata Kowalik, Adrianus C van Duin, Kristopher E. Wise, S. Gowtham and Gregory M. Odegard, 2023, "Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites", Carbon Trends, 12

Yongjian Yang, Yun Kyung Shin, Hideaki Ooe, Xinyang Yin, Xueyi Zhang, Adrianus C van Duin, Yasuhiro Murase and John Mauro, 2023, "Aqueous Stability of Metal-Organic Frameworks Using ReaxFF-Based Metadynamics Simulations", Journal of Physical Chemistry B, 127, (28), pp. 6374-6384

Liwen Zhang, Malgorzata Kowalik, Qian Mao, Behzad Damirchi, Yongyi Zhang, Philip D. Bradford, Qingwen Li, Adrianus C van Duin and Yuntian T. Zhu, 2023, "Joint Theoretical and Experimental Study of Stress Graphitization in Aligned Carbon Nanotube/Carbon Matrix Composites", ACS Applied Materials and Interfaces, 15, (27), pp. 32656-32666

Saiphaneendra Bachu, Malgorzata Kowalik, Benjamin Huet, Nadire Nayir, Swarit Dwivedi, Danielle Hickey, Chenhao Qian, David W Snyder, Slava V. Rotkin, Joan M Redwing, Adrianus C van Duin and Nasim Alem, 2023, "Role of Bilayer Graphene Microstructure on the Nucleation of WSe2 Overlayers", ACS Nano, 17, (13), pp. 12140-12150

Nadire Nayir, Qian Mao, Tao Wang, Malgorzata Kowalik, Yuwei Zhang, Mengyi Wang, Swarit Dwivedi, Ga Un Jeong, Yun Kyung Shin and Adrianus C van Duin, 2023, "Modeling and simulations for 2D materials: a ReaxFF perspective", 2D Materials, 10, (3)

Jenelle Fortunato, Yun Kyung Shin, Michael A. Spencer, Adrianus C van Duin and Veronica Augustyn, 2023, "Choice of Electrolyte Impacts the Selectivity of Proton-Coupled Electrochemical Reactions on Hydrogen Titanate", Journal of Physical Chemistry C, 127, (25), pp. 11810-11821

Karen Mohammadtabar, Enrique Guerrero, Sergio Romero Garcia, Yun Kyung Shin, Adrianus C van Duin, David A. Strubbe and Ashlie Martini, 2023, "Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS2", Journal of Physical Chemistry C, 127, (25), pp. 12171-12183

Yu Chuan Lin, Riccardo Torsi, Rehan Younas, Christopher L. Hinkle, Albert F. Rigosi, Heather M. Hill, Kunyan Zhang, Shengxi Huang, Christopher E. Shuck, Chen Chen, Yu Hsiu Lin, Daniel Maldonado-Lopez, Jose L. Mendoza-Cortes, John Ferrier, Swastik Kar, Nadire Nayir, Siavash Rajabpour, Adrianus C van Duin, Xiwen Liu, Deep Jariwala, Jie Jiang, Jian Shi, Wouter Mortelmans, Rafael Jaramillo, Joao Marcelo Lopes, Roman Engel-Herbert, Anthony Trofe, Tetyana Ignatova, Seng Huat Lee, Zhiqiang Mao, Leticia Damian, Yuanxi Wang, Megan A. Steves, Kenneth Knappenberger, Zhengtianye Wang, Stephanie Law, George Bepete, Da Zhou, Jiang Xiazi Lin, Mathias S. Scheurer, Jia Li, Pengjie Wang, Guo Yu, Sanfeng Wu, Deji Akinwande, Joan M Redwing, Mauricio Terrones Maldonado and Joshua A Robinson, 2023, "Recent Advances in 2D Material Theory, Synthesis, Properties, and Applications", ACS Nano, 17, (11), pp. 9694-9747

Jonathan R. Chin, Marshall B. Frye, Derrick Shao Liu, Maria Hilse, Ian C. Graham, Jeffrey Shallenberger, Ke Wang, Roman Engel-Herbert, Mengyi Wang, Yun Kyung Shin, Nadire Nayir, Adrianus C van Duin and Lauren M. Garten, 2023, "Self-limiting stoichiometry in SnSe thin films", Nanoscale, 15, (23), pp. 9973-9984

Wan Yu Tsai, Shelby B. Pillai, Karthik Ganeshan, Saeed Saeed, Yawei Gao, Adrianus C van Duin, Veronica Augustyn and Nina Balke, 2023, "Effect of Electrode/Electrolyte Coupling on Birnessite (d-MnO2) Mechanical Response and Degradation", ACS Applied Materials and Interfaces, 15, (21), pp. 26120-26127

Heesoo Park, Adrianus C van Duin and Alexey Y. Koposov, 2023, "Toward Atomistic Understanding of Materials with the Conversion-Alloying Mechanism in Li-Ion Batteries", Chemistry of Materials, 35, (7), pp. 2835-2845

Stéphane B. Olou’ou Guifo, Jonathan E. Mueller, Diana M van Duin, Mahdi K. Talkhoncheh, Adrianus C van Duin, David Henriques and Torsten Markus, 2023, "Development and Validation of a ReaxFF Reactive Force Field for Modeling Silicon-Carbon Composite Anode Materials in Lithium-Ion Batteries", Journal of Physical Chemistry C, 127, (6), pp. 2818-2834

Florian Fiesinger, Daniel Gaissmaier, Matthias van den Borg, Julian Beßner, Adrianus C van Duin and Timo Jacob, 2023, "Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries**", ChemSusChem, 16, (3)

Efstratios M. Kritikos, Aditya Lele, Adrianus C van Duin and Andrea Giusti, 2023, "Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics", Journal of Chemical Physics, 158, (5)

P. S. Krstic, E. T. Ostrowski, Somya Dwivedi, A. Maan, S. Abe, Adrianus C van Duin and B. E. Koel, 2023, "Processes at lithium-hydride/deuteride surfaces upon low energy impact of H/D", Frontiers in Physics, 11

Jessica A. Schulze, Dundar Yilmaz, Morgan L. Cable, Michael Malaska, Amy E. Hofmann, Robert P. Hodyss, Jonathan I. Lunine, Adrianus C van Duin and Andres Jaramillo-Botero, 2023, "Effect of Salts on the Formation and Hypervelocity-Induced Fragmentation of Icy Clusters with Embedded Amino Acids", ACS Earth and Space Chemistry, 7, (1), pp. 168-181

Anushka Bansal, Nadire Nayir, Ke Wang, Patrick Rondomanski, Shruti Subramanian, Shalini Kumari, Joshua A Robinson, Adrianus C van Duin and Joan M Redwing, 2023, "Toward a Mechanistic Understanding of the Formation of 2D-GaNx in Epitaxial Graphene", ACS Nano, 17, (1), pp. 230-239

Falk Niefind, Qian Mao, Nadire Nayir, Malgorzata Kowalik, Jung Joon Ahn, Andrew J. Winchester, Chengye Dong, Rinu A. Maniyara, Joshua A Robinson, Adrianus C van Duin and Sujitra Pookpanratana, 2023, "Watching (De)Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects", Small

Prashik S. Gaikwad, Gorakh Pawar, Yun Kyung Shin, Md Hossain and Adrianus C van Duin, 2023, "Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials", Journal of the Electrochemical Society, 170, (11)

Nadire Nayir, Stephen Bartolucci, Tao Wang, Chen Chen, Joshua Maurer, Joan M Redwing and Adrianus C van Duin, 2023, "Modulation Effect of Substrate Interactions on Nucleation and Growth of MoS2 on Silica", Journal of Physical Chemistry C

Kasra Momeni, Yanzhou Ji, Nadire Nayir, Nurruzaman Sakib, Haoyue Zhu, Shiddartha Paul, Tanushree H. Choudhury, Sara Neshani, Adrianus C van Duin, Joan M Redwing and Long-Qing Chen, 2022, "A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials", NPJ COMPUTATIONAL MATERIALS, 8, (1)

Dingyu Hou, Muye Feng, Jili Wei, Yi Wang, Adrianus C van Duin and Kai H. Luo, 2022, "A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters", CHEMICAL ENGINEERING SCIENCE, 252

Yawei Gao, Ana Paula Clares, Guha Manogharan and Adrianus C van Duin, 2022, "A reactive molecular dynamics study of bi-modal particle size distribution in binder-jetting additive manufacturing using stainless-steel powders", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, (19), pp. 11603-11615

Efstratios Kritikos, Aditya Lele, Adrianus C van Duin and Andrea Giusti, 2022, "A reactive molecular dynamics study of the effects of an electric field on n-dodecane combustion", COMBUSTION AND FLAME, 244

Chidozie Onwudinanti, Mike Pols, Geert Brocks, Vianney Koelman, Adrianus C van Duin, Thomas Morgan and Shuxia Tao, 2022, "A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium-The Role of Grain Boundaries", JOURNAL OF PHYSICAL CHEMISTRY C, 126, (13), pp. 5950-5959

Jean-Marc Leyssale, Matthieu E. Galvez, Pierre-Louis Valdenaire, Roland Pellenq and Adrianus C van Duin, 2022, "Atomic-scale mechanism of carbon nucleation from a deep crustal fluid by replica exchange reactive molecular dynamics simulation", GEOCHIMICA ET COSMOCHIMICA ACTA, 329, pp. 106-118

Nadire Nayir, Mert Y. Sengul, Anna L. Costine, Petra Reinke, Siavash Rajabpour, Anushka Bansal, Azimkhan Kozhakhmetov, Joshua A Robinson, Joan M Redwing and Adrianus C van Duin, 2022, "Atomic-scale probing of defect-assisted Ga intercalation through graphene using ReaxFF molecular dynamics simulations", CARBON, 190, pp. 276-290

Mert Y. Sengul, Arnaud Ndayishimiye, Wonho Lee, Joo-Hwan Seo, Zhongming Fan, Yun Kyung Shin, Enrique Daniel Gomez, Clive A Randall and Adrianus C van Duin, 2022, "Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+xAlxTi2-x(PO4)(3) (LATP)", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, (7), pp. 4125-4130

Yawei Gao, Wenbo Zhu, Tao Wang, Dundar Yilmaz and Adrianus C van Duin, 2022, "C/H/O/F/Al ReaxFF Force Field Development and Application to Study the Condensed-Phase Poly(vinylidene fluoride) and Reaction Mechanisms with Aluminum", JOURNAL OF PHYSICAL CHEMISTRY C, 126, (27), pp. 11058-11074

Aman Gupta, Ali Khodayari, Adrianus C van Duin, Ulrich Hirn, Van Vuure, Aart W. and David Seveno, 2022, "Cellulose Nanocrystals: Tensile Strength and Failure Mechanisms Revealed Using Reactive Molecular Dynamics", BIOMACROMOLECULES, 23, (6), pp. 2243-2254

Mert Y. Sengul, Yao Song, Linglin He, Adrianus C van Duin, Ying Hung and Tirthankar Dasgupta, 2022, "CLAIMED: A CLAssification-Incorporated Minimum Energy Design to Explore a Multivariate Response Surface With Feasibility Constraints", IEEE TRANSACTIONS ON AUTOMATION SCIENCE AND ENGINEERING, 19, (4), pp. 2862-2873

Prashik S. Gaikwad, Malgorzata Kowalik, Adrianus C van Duin and Gregory M. Odegard, 2022, "Computational study of effect of radiation induced crosslinking on the properties of flattened carbon nanotubes", RSC ADVANCES, 12, (45), pp. 28945-28953

Romain Dupuis, Seung Ho Hahn, Adrianus C van Duin, Roland J-M Pellenq and Arnaud Poulesquen, 2022, "Condensation and growth of amorphous aluminosilicate nanoparticles via an aggregation process", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, (16), pp. 9229-9235

Qian Mao, Siavash Rajabpour, Mahdi Khajeh Talkhoncheh, Jiadeng Zhu, Malgorzata Kowalik and Adrianus C van Duin, 2022, "Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations", NANOSCALE, 14, (17), pp. 6357-6372

Nabankur Dasgupta, Chen Chen and Adrianus C van Duin, 2022, "Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, (5), pp. 3322-3337

Md Hossain, Gorakh Pawar and Adrianus C van Duin, 2022, "Development and Applications of an eReaxFF Force Field for Graphitic Anodes of Lithium-Ion Batteries", JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, (11)

Michal Kanski, Sviatoslav Hrabar, Adrianus C van Duin and Zbigniew Postawa, 2022, "Development of a Charge-Implicit ReaxFF for C/H/O Systems", JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, (2), pp. 628-633

Schulze, Jessica A. ., Dundar Yilmaz, Morgan L. Cable, Michael Malaska, Amy E. Hofmann, Robert P. Hodyss, Jonathan I. Lunine, Adrianus C van Duin and Andres Jaramillo-Botero, 2022, "Effect of Salts on the Formation and Hypervelocity-Induced Fragmentation of Icy Clusters with Embedded Amino Acids", ACS EARTH AND SPACE CHEMISTRY

de Faria, Jhaison C., Ricardo Paupitz, Adrianus C van Duin and Mario A. Bernal, 2022, "Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA", JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Karthik Ganeshan, Rabi Khanal, Murali Gopal Muraleedharan, Matti Hellstrom, Kent, Paul R. C., Stephan Irle and Adrianus C van Duin, 2022, "Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes", JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Jessica A. Schulze, Malgorzata Kowalik, Mutian Hua, Shuwang Wu, Yousif Alsaid, Ximin He and Adrianus C van Duin, 2022, "Investigation of Mechanical Properties in PVA Hydrogels Due to Cation Interactions Described by Reactive Forcefield Based Molecular Dynamics Simulations", JOM, 74, (12), pp. 4632-4639

Mehmet Cagri Kaymak, Ali Rahnamoun, Kurt A. O'Hearn, Adrianus C van Duin, Merz Jr, Kenneth M. and Hasan Metin Aktulga, 2022, "JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields", JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Wenbo Zhu, Richard A Yetter, J. Eric Boyer and Adrianus C van Duin, 2022, "Mechanistic study of chemical looping reactions between solid carbon fuels and CuO", COMBUSTION AND FLAME, 244

Duong, Phuoc H. H., Yun Kyung Shin, Valerie A. Kuehl, Mohammad M. Afroz, John O. Hoberg, Bruce Parkinson, Adrianus C van Duin and Katie D. Li-Oakey, 2022, "Mechanistic study of pH effect on organic solvent nanofiltration using carboxylated covalent organic framework as a modeling and experimental platform", SEPARATION AND PURIFICATION TECHNOLOGY, 282

Chazot, Cecile A. C., Behzad Damirchi, Byeongdu Lee, Adrianus C van Duin and Andrea Hart, 2022, "Molecular Alignment of a Meta-Aramid on Carbon Nanotubes by In Situ Interfacial Polymerization", NANO LETTERS, 22, (3), pp. 998-1006

Prashik S. Gaikwad, Margaret Kowalik, Benjamin D. Jensen, Adrianus C van Duin and Gregory M. Odegard, 2022, "Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites", ACS APPLIED NANO MATERIALS, 5, (4), pp. 5915-5924

Kyle P. Kelley, Anna N. Morozovska, Eugene A. Eliseev, Vinit Sharma, Dundar Yilmaz, Adrianus C van Duin, Panchapakesan Ganesh, Albina Borisevich, Stephen Jesse, Peter Maksymovych, Nina Balke, Kalinin, Sergei, V and Rama K. Vasudevan, 2022, "Oxygen Vacancy Injection as a Pathway to Enhancing Electromechanical Response in Ferroelectrics", ADVANCED MATERIALS, 34, (2)

Aditya Lele, Predrag Krstic and Adrianus C van Duin, 2022, "ReaxFF Force Field Development for Gas-Phase hBN Nanostructure Synthesis", JOURNAL OF PHYSICAL CHEMISTRY A, 126, (4), pp. 568-582

Nuruzzaman Sakib, Shiddartha Paul, Nadire Nayir, Adrianus C van Duin, Sara Neshani and Kasra Momeni, 2022, "Role of tilt grain boundaries on the structural integrity of WSe2 monolayers", PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mike Pols, Tobias Hilpert, Filot, Ivo A. W., Adrianus C van Duin, Sofia Calero and Shuxia Tao, 2022, "What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI3", ACS APPLIED MATERIALS & INTERFACES

Nadire Nayir, Yun Kyung Shin, Yuanxi Wang, Mert Y. Sengul, Danielle Hickey, Mikhail Chubarov, Tanushree H. Choudhury, Nasim Alem, Joan M Redwing, Vincent H Crespi and Adri van Duin, 2021, "A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire", JOURNAL OF PHYSICAL CHEMISTRY C, 125, (32), pp. 17950-17961

Mike Pols, Jose Manuel Vicent-Luna, Ivo Filot, Adri van Duin and Shuxia Tao, 2021, "Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study", JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, (23), pp. 5519-5525

Laura Urquiza, M., Md Mahbubul Islam, Adri van Duin, Xavier Cartoixa and Alejandro Strachan, 2021, "Atomistic Insights on the Full Operation Cycle of a HfO2-Based Resistive Random Access Memory Cell from Molecular Dynamics", ACS NANO, 15, (8), pp. 12945-12954

Swarit Dwivedi, Malgorzata Kowalik, Nilton Rosenbach, Dalal S. Alqarni, Yun Kyung Shin, Yongjian Yang, John Mauro, Akshat Tanksale, Alan L. Chaffee and Adri van Duin, 2021, "Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C", JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, (1), pp. 177-184

Dooman Akbarian, Karthik Ganeshan, Woodward, W. H. Hunter, Jonathan Moore and Adri van Duin, 2021, "Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study", JOURNAL OF CHEMICAL PHYSICS, 154, (2)

Malgorzata Kowalik, Md Hossain, Aditya Lele, Wenbo Zhu, Riju Banerjee, Tomotaroh Granzier-Nakajima, Mauricio Terrones Maldonado, Eric W Hudson and Adri van Duin, 2021, "Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface", CATALYSTS, 11, (2)

Mert Y. Sengul, Yao Song, Linglin He, Adri van Duin, Ying Hung and Tirthankar Dasgupta, 2021, "CLAIMED: A CLAssification-Incorporated Minimum Energy Design to Explore a Multivariate Response Surface With Feasibility Constraints", IEEE TRANSACTIONS ON AUTOMATION SCIENCE AND ENGINEERING

Prashant Gupta, Swarit Dwivedi, Adri van Duin, S. Srinivas and Akshat Tanksale, 2021, "Coke resistant catalyst for hydrogen production in a versatile, multi-fuel, reformer", JOURNAL OF CATALYSIS, 402, pp. 177-193

Siavash Rajabpour, Qian Mao, Nadire Nayir, Joshua A Robinson and Adri C.T. van Duin, 2021, "Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal-Organic Chemical Vapor Deposition Synthesis", JOURNAL OF PHYSICAL CHEMISTRY C, 125, (19), pp. 10747-10758

Kamyar Akbari Roshan, Mahdi Khajeh Talkhoncheh, Jonathan E. Mueller, William A Goddard and Adri C.T. van Duin, 2021, "Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon", JOURNAL OF PHYSICAL CHEMISTRY C, 125, (35), pp. 19455-19466

Arnaud Ndayishimiye, Mert Y. Sengul, Dooman Akbarian, Zhongming Fan, Kosuke Tsuji, Sun Hwi Bang, Adri C.T. van Duin and Clive A Randall, 2021, "Dynamics of the Chemically Driven Densification of Barium Titanate Using Molten Hydroxides", NANO LETTERS, 21, (8), pp. 3451-3457

Shelby Boyd, Karthik Ganeshan, Wan-Yu Tsai, Tao Wu, Saeed Saeed, De-en Jiang, Nina Balke, Adri C.T. van Duin and Veronica Augustyn, 2021, "Effects of interlayer confinement and hydration on capacitive charge storage in birnessite", NATURE MATERIALS, 20, (12), pp. 1689-+

Song Yuan, Xiaoguang Guo, Qian Mao, Jiang Guo, Adri C.T. van Duin, Zhuji Jin, Renke Kang and Dongming Guo, 2021, "Effects of pressure and velocity on the interface friction behavior of diamond utilizing ReaxFF simulations", INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 191

Christopher M. Burger, Wenbo Zhu, Guoming Ma, Hao Zhao, Adri C.T. van Duin and Yiguang Ju, 2021, "Experimental and computational investigations of ethane and ethylene kinetics with copper oxide particles for Chemical Looping Combustion", PROCEEDINGS OF THE COMBUSTION INSTITUTE, 38, (4), pp. 5249-5257

Reifsnyder Hickey, Danielle, Dundar Yilmaz, Mikhail Chubarov, Saiphaneendra Bachu, Tanushree Choudhury, Leixin Miao, Chenhao Qian, Joan M Redwing, Adri C.T. van Duin and Nasim Alem, 2021, "Formation of metal vacancy arrays in coalesced WS2 monolayer films", 2D MATERIALS, 8, (1)

Danielle Hickey, Nadire Nayir, Mikhail Chubarov, Tanushree H. Choudhury, Saiphaneendra Bachu, Leixin Miao, Yuanxi Wang, Chenhao Qian, Vincent H Crespi, Joan M Redwing, Adri C.T. van Duin and Nasim Alem, 2021, "Illuminating Invisible Grain Boundaries in Coalesced Single-Orientation WS2 Monolayer Films", NANO LETTERS, 21, (15), pp. 6487-6495

Yun Kyung Shin, Yawei Gao, Dongwon Shin and Adri C.T. van Duin, 2021, "Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties", COMPUTATIONAL MATERIALS SCIENCE, 197

Mert Y. Sengul, Yao Song, Nadire Nayir, Yawei Gao, Ying Hung, Tirthankar Dasgupta and Adri C.T. van Duin, 2021, "INDEEDopt: a deep learning-based ReaxFF parameterization framework", NPJ COMPUTATIONAL MATERIALS, 7, (1)

Jagjeevan S. Bhamra, James P. Ewen, Carlos Ayestaran Latorre, Bomidi, John A. R., Marc W. Bird, Nabankur Dasgupta, Adri C.T. van Duin and Daniele Dini, 2021, "Interfacial Bonding Controls Friction in Diamond-Rock Contacts", JOURNAL OF PHYSICAL CHEMISTRY C, 125, (33), pp. 18395-18408

Murali Gopal Muraleedharan, Hassnain Asgar, Seung Ho Hahn, Nabankur Dasgupta, Greeshma Gadikota and Adri C.T. van Duin, 2021, "Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 degrees C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements", ACS EARTH AND SPACE CHEMISTRY, 5, (5), pp. 1006-1019

Ray A. Matsumoto, Matthew W. Thompson, Van Quan Vuong, Weiwei Zhang, Yuya Shinohara, Adri C.T. van Duin, Kent, Paul R. C., Stephan Irle, Takeshi Egami and Peter T. Cummings, 2021, "Investigating the Accuracy of Water Models through the Van Hove Correlation Function", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, (10), pp. 5992-6005

Siavash Rajabpour, Qian Mao, Zan Gao, Mahdi Khajeh Talkhoncheh, Jiadeng Zhu, Yosyp Schwab, Malgorzata Kowalik, Xiaodong Li and Adri C.T. van Duin, 2021, "Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: A combined ReaxFF molecular dynamics and experimental study", CARBON, 174, pp. 345-356

Dundar Yilmaz, William Hunter Woodward and Adri C.T. van Duin, 2021, "Machine Learning-Assisted Hybrid ReaxFF Simulations", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, (11), pp. 6705-6712

Yawei Gao, Pastrana, Ana Paula Clares, Guha Manogharan and Adri C.T. van Duin, 2021, "Molecular dynamics study of melting, diffusion, and sintering of cementite chromia core-shell particles", COMPUTATIONAL MATERIALS SCIENCE, 199

Duong, Phuoc H. H., Yun Kyung Shin, Valerie A. Kuehl, Mohammad M. Afroz, John O. Hoberg, Bruce Parkinson, Adri C.T. van Duin and Katie D. Li-Oakey, 2021, "Molecular Interactions and Layer Stacking Dictate Covalent Organic Framework Effective Pore Size", ACS APPLIED MATERIALS & INTERFACES, 13, (35), pp. 42164-42175

Tao Du, Michael Blum, Chen Chen, Murali Gopal Muraleedharan, Adri C.T. van Duin and Pania Newell, 2021, "Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica", ENGINEERING FRACTURE MECHANICS, 250

Kyle P. Kelley, Anna N. Morozovska, Eugene A. Eliseev, Vinit Sharma, Dundar Yilmaz, Adri C.T. van Duin, Panchapakesan Ganesh, Albina Borisevich, Stephen Jesse, Peter Maksymovych, Nina Balke, Kalinin, Sergei, V and Rama K. Vasudevan, 2021, "Oxygen Vacancy Injection as a Pathway to Enhancing Electromechanical Response in Ferroelectrics", ADVANCED MATERIALS

Bryan S. Matsuura, Steven Huss, Zhaoxi Zheng, Shichen Yuan, Tao Wang, Bo Chen, Badding, John, V, Dirk Trauner, Elizabeth Elacqua, Adri C.T. van Duin, Vincent H Crespi and Klaus Schmidt-Rohr, 2021, "Perfect and Defective C-13-Furan-Derived Nanothreads from ModestPressure Synthesis Analyzed by C-13 NMR", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, (25), pp. 9529-9542

Aditya Lele, Hyunguk Kwon, Karthik Ganeshan, Yuan Xuan and Adri C.T. van Duin, 2021, "ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel", FUEL, 297

Akarsh Verma, Weiwei Zhang and Adri C.T. van Duin, 2021, "ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, (18), pp. 10822-10834

Itai Leven, Hongxia Hao, Songchen Tan, Xingyi Guan, Katheryn A. Penrod, Dooman Akbarian, Benjamin Evangelisti, Md Hossain, Md Mahbubul Islam, Jason P. Koski, Stan Moore, Hasan Metin Aktulga, Adri C.T. van Duin and Teresa Head-Gordon, 2021, "Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, (6), pp. 3237-3251

Hongtu He, Zhe Chen, Yen-Ting Lin, Seung Ho Hahn, Jiaxin Yu, Adri C.T. van Duin, Tobias D. Gokus, Rotkin, Slava, V and Seong H Kim, 2021, "Subsurface structural change of silica upon nanoscale physical contact: Chemical plasticity beyond topographic elasticity", ACTA MATERIALIA, 208

Nadire Nayir, Yuanxi Wang, Yanzhou Ji, Tanushree H. Choudhury, Joan M Redwing, Long-Qing Chen, Vincent H Crespi and Adri C.T. van Duin, 2021, "Theoretical modeling of edge-controlled growth kinetics and structural engineering of 2D-MoSe2", MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 271

Siavash Rajabpour, Alexander Vera, Wen He, Benjamin N. Katz, Roland J. Koch, Margaux Lassauniere, Xuegang Chen, Cequn Li, Katharina Nisi, Hesham El-Sherif, Maxwell T. Wetherington, Chengye Dong, Aaron Bostwick, Chris Jozwiak, Adri C.T. van Duin, Nabil Bassim, Jun Zhu, Gwo-Ching Wang, Ursula Wurstbauer, Eli Rotenberg, Vincent H Crespi, Su Ying Quek and Joshua A Robinson, 2021, "Tunable 2D Group-III Metal Alloys", ADVANCED MATERIALS, 33, (44)

Dooman Akbarian, Nadire Nayir and Adri C.T. van Duin, 2021, "Understanding physical chemistry of BaxSr1-xTiO3 using ReaxFF molecular dynamics simulations", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, (44), pp. 25056-25062

Mehrnaz Mojtabavi, Armin VahidMohammadi, Karthik Ganeshan, Davoud Hejazi, Sina Shahbazmohamadi, Swastik Kar, Adri C.T. van Duin and Meni Wanunu, 2021, "Wafer-Scale Lateral Self-Assembly of Mosaic Ti3C2Tx MXene Monolayer Films", ACS NANO, 15, (1), pp. 625-636

Thi D. Ta, Ha M. Le, A. Kiet Tieu, Hongtao Zhu, Hung T.T. Ta, Nam V. Tran, Shanhong Wan and Adrianus C van Duin, 2020, "A Smart Hierarchical Tribochemical Lubricant Film at Elevated Temperature: A Reactive MD Approach", ACS Applied Nano Materials, 3, pp. 2687-2704

Natalie Briggs, Brian Bersch, Yuanxi Wang, Jue Jiang, Roland Koch, Nadire Nayir, Ke Wang, Marek Kolmer, Wonhee Ko, Duan, Ana De La Fuente, Shruti Subramanian, Chengye Dong, Jeffrey Shallenberger, Mingming Fu, Qiang Zou, Ya-Wen Chuang, Zheng Gai, An-Ping Li, Aaron Bostwick, Chris Jozwiak, Cui-Zu Chang, Eli Rotenberg, Jun Zhu, Adrianus C van Duin, Vincent H Crespi and Joshua A Robinson, 2020, "Air-Stable and Atomically Thin, Half-van der Waals Metals", Nature Materials, 19, pp. 637-643

Benjamin Evangelisti, Kristen A Fichthorn and Adrianus C van Duin, 2020, "An eReaxFF description of Ag nanoclusters", Journal of Chemical Physics, 153, pp. 104106

Mert Y. Sengul, Nadire Nayir, Yawei Gao, Ying Hung, Tirthankar Dasgupta and Adrianus C van Duin, 2020, "An Initial Design-enhanced Deep Learning-based Optimization Framework to Parameterize Multicomponent ReaxFF Force Fields", ChemRxiv, https://doi.org/10.26434/chemrxiv.12323909.v1

C. Ulisses Gonzalez-Valle, Xin Chen, Seung Ho Hahn, Murali Gopal Muraleedharan, Q.M. Zhang, Adrianus C van Duin and Bladimir Ramos-Alvarado, 2020, "Atomistic scale mechanisms responsible for the enhanced dielectric response in polymer nanocomposites with ultralow inorganic filler content", Journal of Physical Chemistry, 124, pp. 11558-11563

Seung Ho Hahn, Hongshen Liu, Seong H Kim and Adrianus C van Duin, 2020, "Atomistic Understanding of Surface Wear Process of Sodium Silicate Glass in Dry versus Humid Environments", Journal of the American Ceramic Society, 103, pp. 3060-3069

Weiwei Zhang and Adrianus C van Duin, 2020, "Atomistic-Scale Simulations of the Graphene Growth on Silicon Carbide Substrate: Thermal Decomposition and Chemical Vapor Deposition", Chemistry of Materials, 32, pp. 8306-8317

Nabankur Dasgupta, Dundar Yilmaz and Adrianus C van Duin, 2020, "Biodegradation of Citrate based polymers using accelerated reactive molecular dynamics", Journal of Physical Chemistry B, 124, pp. 5311-5322

Kasra Momeni, Dundar Yilmaz, Yun Kyung Shin, Adrianus C van Duin, Vincent H Crespi, Yuanxi Wang, Susan Sinnott and Long-Qing Chen, 2020, "Computational Synthesis of 2D Materials Beyond Graphene: A Review", Nature Computational Materials, 6

Liwen Zhang, Malgorzata Kowalik, Zan Gao, Chowdhury Ashraf, Siavash Rajabpour, Clifton Bumgardner, Yosyb Schwab, Behzad Damirchi, Jiadeng Zhu, Dooman Akbarian, James William Klett, Adrianus C van Duin and Xiaodong Li, 2020, "Converting PBO Fibers into Carbon Fibers by Ultrafast Carbonization", Carbon, 159, pp. 432-442

Wenbo Zhu, Hao Gong, You Han, Minhua Zhang and Adrianus C van Duin, 2020, "Development of a ReaxFF reactive force field for simulations on the catalytic conversion of C/H/O molecules on Cu-metal and Cu-oxide surfaces and application to Cu/CuO based Chemical Looping", Journal of Physical Chemistry, 124, pp. 12512-12520

Song Yuan, Xiaoguang Guo, Qian Mao, Jiang Guo, Adrianus C van Duin, Zhuji Jin, Renke Kang and Dongming Guo, 2020, "Effects of pressure and velocity on interface friction behavior during the chemical mechanical polishing process of diamond: An atomistic understanding from ReaxFF simulations", International Journal of Mechanical Science, 191, pp. 106096

Christopher Burger, Wenbo Zhu, Guoming Ma, Hao Zhao, Adrianus C van Duin and Yiguang Ju, 2020, "Experimental and Computational Investigations of Ethane and Ethylene Kinetics with Copper Oxide Particles for Chemical Looping Combustion", Proceedings of the Combustion Institute, accepted for publication

Hyung Sub Sim, Richard A Yetter, Sungwook Hong, Adrianus C van Duin, Daniel D. Dabbs and Illhan A. Aksay, 2020, "Experimental and Theoretical Investigation of Enhanced Fuel Decomposition in the Presence of Colloidal Functionalized Graphene Sheet-Supported Platinum", ACS Applied Energy Materials, 3, pp. 7637-7648

Hongtu He, Jiaxin Yu, Seung Ho Hahn, Qian Qiao, Adrianus C van Duin and Seong H Kim, 2020, "Friction-induced subsurface densification of glass at contact stress far below hardness", Acta Materialia, 189, pp. 166-173

Frederic A. Perras, Muralikrishna Raju, Scott L. Carnahan, Dooman Akbarian, Adrianus C van Duin, Aaron J. Rossini and Marek Pruski, 2020, "Full-Scale Ab Initio Simulation of MAS-DNP", Journal of Physical Chemistry Letters, 11, pp. 5655-5660

Hyung Sub Sim, Richard A Yetter, Sungwook Hong, Adrianus C van Duin, Daniel D. Dabbs and Illhan A. Aksay, 2020, "Functionalized Graphene Sheet as a Dispersible Fuel Additive for Catalytic Decomposition of Methylcyclohexane", Combustion and Flame, 217, pp. 212-221

Zan Gao, Jiadeng Zhu, Siavash Rajabpour, Kaushik Joshi, Malgorzata Kowalik, Brendan Croom, Yosyb Schwab, Liwen Zhang, Clifton Bumgardner, Kenneth R. Brown, Diana Burden, James William Klett, Adrianus C van Duin, Leonid Zhigilei and Xiaodong Li, 2020, "Graphene Reinforced Carbon Fibers", Science Advances, 6, pp. eaaz4191

Nisha Sheth, Seung Ho Hahn, Alexandra Howzen, Raul Bermejo, Adrianus C van Duin, John Mauro, Carlo G Pantano and Seong H Kim, 2020, "Influence of acid leaching surface treatment on indentation cracking of soda lime silicate glass", Journal of Non-Crystalline Solids, 543, pp. 120144

Md. Jamil Hossain, Gorakh Pawar, Boryann Liaw, Kevin L. Gering, Eric H. Dufek and Adrianus C van Duin, 2020, "Lithium-electrolyte solvation and reaction in the anode/electrolyte interface of a lithium ion battery: A ReaxFF reactive force field study", Journal of Chemical Physics, 152, pp. 184301

Amar Deep Pathak, Koen Heijmans, Silvia V. Nedea, Herbert Zondag, Camilo Rindt, Adrianus C van Duin and David Smeulders, 2020, "Mass diffusivity and thermal conductivity estimation of chloride based salt hydrates for thermo-chemical heat storage: A molecular dynamics study using the reactive force field.", International Journal of Heat and Mass Transfer, 149, pp. 119090

Nadire Nayir, Yuanxi Wang, Sharmin Shabnam, Danielle Hickey, Nasim Alem, Joan M Redwing, Vincent H Crespi and Adrianus C van Duin, 2020, "Modeling for Structural Engineering and Synthesis of Two Dimensional WSe2 Using a Newly Developed ReaxFF Reactive Force Field", Journal of Physical Chemistry, accepted for publication

Swarit Dwivedi, Malgorzata Kowalik, Nilton Rosenbach, Yun Kyung Shin, Alan L. Chaffee, John Mauro and Adrianus C van Duin, 2020, "Molecular insights to the thermal decomposition of a Zr-Metal Organic Framework, MIL-140c", Journal of Physical Chemistry Letters, accepted for publication

Hyunguk Kwon, Sharmin Shabnam, Adrianus C van Duin and Yuan Xuan, 2020, "Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics", Fuel, 262, pp. 116545

Kurt A. O’Hearn, Michael W. Swift, Jialin Liu, Ilias Magoulas, Piotr Piecuch, Adrianus C van Duin, H. M. Aktulga and Yue Qi, 2020, "Optimization of the Reax Force Field for Lithium Dioxide using a High Fidelity Charge Model", Journal of Chemical Physics, 153, pp. 084107

Qian Mao, Siavash Rajabpour, Malgorzata Kowalik and Adrianus C van Duin, 2020, "Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations", Carbon, 159, pp. 25-36

Mohammed Ebrahim Izadi, Ali Maghari, Weiwei Zhang and Adrianus C van Duin, 2020, "Reactive molecular dynamics simulation for isotope-exchange reactions in H/D systems: ReaxFFHD development", Journal of Chemical Physics, 152, pp. 224111

Hyunguk Kwon, Brian Etz, Matthew Montgomery, Richard Messerly, Sharmin Shabnam, Shubnam Vyas, Adrianus C van Duin, Charles Mcenally, Lisa Pfefferle, Seonah Kim and Yuan Xuan, 2020, "Reactive molecular dynamics simulations and quantum chemistry calculations to investigate soot-relevant reaction pathways for hexylamine isomers", Journal of Physical Chemistry, 124, pp. 4290-4304

Nabankur Dasgupta, Yun Kyung Shin, Mark V Fedkin and Adrianus C van Duin, 2020, "ReaxFF molecular dynamics simulations of electrolyte water systems at ambient temperature", Computational Materials Science, 172, pp. 109349

Nabankur Dasgupta, Yun Kyung Shin, Mark V Fedkin and Adrianus C van Duin, 2020, "ReaxFF molecular dynamics simulations of electrolyte water systems at supercritical temperature", Journal of Chemical Physics, 152, pp. 204502

Behzad Damirchi, Matthew Radue, Krishan Kanhaiya, Hendrik Heinz, Gregory M. Odegard and Adrianus C van Duin, 2020, "ReaxFF reactive force field study of polymerization of polymer matrix in carbon nanotube – composite system", Journal of Physical Chemistry C, 124, pp. 20488-20497

Hyunguk Kwon, Aditya Lele, Junqing Zhu, Charles Mcenally, Lisa Pfefferle, Yuan Xuan and Adrianus C van Duin, 2020, "ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels", Fuel, 118, pp. 118548

Ali Rahnamoun, Mehmet Cagri Kaymak, Madushanka Manathunga, Andreas W. Gotz, Adrianus C van Duin, K.M.Jr. Merz and Hasan Metin Aktulga, 2020, "ReaxFF/AMBER - a framework for hydbrid reactive/non-reactive force field molecular dynamics simulations", Journal of Chemical Theory and Computation, published online

Arnaud Ndayishimiye, Mert Y. Sengul, Takao Sada, Sinan Dursun, Sun Hwi Bang, Zane A. Grady, Kosuke Tsuji, Schuici Funahashi, Adrianus C van Duin and Clive A Randall, 2020, "Roadmap for densification in cold sintering: Chemical pathways", Open Ceramics, accepted for publication

Hongshen Liu, Seung Ho Hahn, Mengguo Ren, Thiruvillamalai Mahadevan, Timothy M. Gross, Jingshi Wu, Jincheng Du, Adrianus C van Duin and Seong H Kim, 2020, "Searching for correlations between vibrational spectral features and structural parameters of silicate glass network", Journal of the American Ceramic Society, 103, pp. 3575-3589

Lea Atmani, Pierre-Louis Valdenaire, Roland Pellenq, Christophe Bichara, Henri Van Damme, Adrianus C van Duin, Franz-Josef Ulm and Jean-Marc Leyssale, 2020, "Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose", Energy & Fuels, 34, pp. 1537-1547

Yue Gao, Daiwei Wang, Yun Kyung Shin, Zhuo Han, Md. Jamil Hossain, Zhifei Yan, Shuling Shen, Atif AlZharani, Adrianus C van Duin, Thomas E Mallouk and Donghai Wang, 2020, "Stable interface for metal battery anodes using conjugated and fluorine-donating organic molecules", Proceedings of the National Academy of Sciences, published online

Lu Deng, Shingo Urata, Yasuyuki Takimoto, Tatsuya Miyjima, Seung Ho Hahn, Adrianus C van Duin and Jincheng Du, 2020, "Structural Features of Sodium Silicate Glasses from Rigid Ion and ReaxFF Reactive Force Field Based Molecular Dynamics Simulations", Journal of the American Ceramic Society, 103, pp. 1600-1614

Karthik Ganeshan, Yun Kyung Shin, Naresh Osti, Yangyunli Sun, Michael Naguib, Eugene Mamontov, De-en Jiang and Adrianus C van Duin, 2020, "Structure and dynamics of bilayer water confined between 2D-TiO2 and Ti3C2(O, OH)2 MXene heterostructures", ACS Applied Materials & Interfaces, accepted for publication

K.P. Kelley, Dundar Yilmaz, Linda M Collins, Y. Sharma, Dooman Akbarian, Adrianus C van Duin, P. Ganesh and R.K. Vasudevan, 2020, "Thickness and strain dependence of piezoelectric coefficient in BaTiO3 thin films", Physical Review Materials, 4, pp. 024407

Pierre-Louis Valdenaire, Roland J. M. Pellenq, Franz-Josef Ulm, Adrianus C van Duin and Jean-Marc Leyssale, 2020, "Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: application to cellulose dehydration", Journal of Chemical Physics, 152

Yuchen Hou, Congcong Wu, Dong Yang, Tao Ye, Vasant G. Honovar, Adrianus C van Duin, Kai Wang and Shashank Priya, 2020, "Two-Dimensional Hybrid Organic-Inorganic Perovskites as Emergent Ferroelectric Materials", Journal of Applied Physics, 128, pp. 060906

Murali Gopal Muraleedharan, Ryan Herz-Thyhsen, Janet C. Dewey, John P. Kaszuba and Adrianus C van Duin, 2020, "Understanding the chemistry of cation leaching in illite/water interfacial system using reactive molecular dynamics simulations and hydrothermal experiments", Acta Materialia, 186, pp. 564-574

Chowdhury Ashraf, Sharmin Shabnam, Yuan Xuan and Adrianus C van Duin, 2019, "Pyrolysis of Fuel Mixtures at Supercritical Conditions: A ReaxFF Molecular Dynamics Study", Fuel, 235, pp. 194

Ilia Ponomarev, Adrianus C van Duin and Peter Kroll, 2019, "A Reactive Force Field for Simulations of the Pyrolysis of Polysiloxanes into Silicon Oxycarbide Ceramics", Journal of Physical Chemistry C, 123, pp. 16804-16812

Yawei Gao, Daniel Lepp, Yun Kyung Shin, Guha Manogharan and Adrianus C van Duin, 2019, "A ReaxFF Molecular Dynamics Study of Molecular-Level Interactions During Binder Jetting 3D-Printing", Phys. Chem. Chem. Phys., 21, pp. 21517-21529

Natalie Briggs, Shruti Subramanian, Lin Zhong, Xufan Li, Xiaotian Zhang, Kehao Zhang, Kai Xiao, David B. Geohegan, Rober Wallace, Long-Qing Chen, Mauricio Terrones Maldonado, Aida Ebrahimi, Saptarshi Das, Joan M Redwing, Christopher Hinkle, Kasta Momeni, Adrianus C van Duin, Vincent H Crespi, Kar Swastik and Joshua A Robinson, 2019, "A Roadmap for Electronic Grade 2-Dimensional Materials", 2D Materials, 6, pp. 022001

Qian Mao, Juan Zhou, Kai Luo and Adrianus C van Duin, 2019, "Atomistic Insight into Dynamics of Binary Collisions between Gaseous Molecules and Polycyclic Aromatic Hydrocarbon Dimers", Phys. Chem. Chem. Phys., 21, pp. 3849-3856

Dooman Akbarian, Hossein Hamedi, Dundar Yilmaz, Katheryn Penrod, Behzad Damirchi, W.H. Hunter Woodward, Jonathan Moore, Michael T Lanagan and Adrianus C van Duin, 2019, "Atomistic insight into the crosslinking of polyethylene induced by peroxides", Polymer, 183, pp. 121901

Jialin Wen, Tian-Bao Ma, Weiwei Zhang, Adrianus C van Duin, Yuan-Zhong Hu and Xinchun Lu, 2019, "Atomistic Insights into Cu Chemical Mechanical Polishing Mechanisms in Aqueous Hydrogen Peroxide and Glycine: ReaxFF Reactive Molecular Dynamics Simulation", Journal of Physical Chemistry B, accepted for publication

Gurcan Aral, Mahbub Islam and Adrianus C van Duin, 2019, "Atomistic Insights on the Influence of Pre-oxide Shell Layer and Size on the Compressive Mechanical Properties of Nickel Nanowires", Journal of Applied Physics, 125, pp. 165102

Malgorzata Kowalik, Chowdhury Ashraf, Behzad Damirchi, Dooman Akbarian, Siavash Rajabpour and Adrianus C van Duin, 2019, "Atomistic investigation of a carbonization process for C/H/O/N-based polymers with use of the ReaxFF reactive potentials", Journal of Physical Chemistry B, 123, pp. 5357-5367

Ali Rahnamoun, Daniel P. Engelhart, Sunita Humagain, Elena Plis, Joshua Kennedy, Hilmar Koerner, Russell Cooper, Steven C. Greenbaum, Ryan Hoffmann and Adrianus C van Duin, 2019, "Chemical dynamics characteristics of Kapton Polyimide damaged by electron beam irradiation", Polymer, 176, pp. 135-145

Kasra Momeni, Dundar Yilmaz, Yun Kyung Shin, Adrianus C van Duin, Vincent H Crespi, Yuanxi Wang, Susan Sinnott and Long-Qing Chen, 2019, "Computational Synthesis of 2D Materials Beyond Graphene: A Review", Nature Computational Materials, accepted for publication - minor revisions

Nadire Nayir, Adrianus C van Duin and Sakir Erkoc, 2019, "Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and application to GeO2/Ge interfaces", Journal of Physical Chemistry C, 123, pp. 1208-1218

Mark V Fedkin, Wei Zhang, Nabankur Dasgupta, Jejoon Yeon, Diana M van Duin, Adrianus C van Duin, Keno Mori, Atsushi Fujiwara, Masahiko Machida, Hiroki Nakamura and Masahiko Okumura, 2019, "Development of the ReaxFF Methodology for Electrolyte-Water Systems: Application to Silica Dissolution Reaction", Journal of Physical Chemistry A, 123, pp. 2125-2141

Nadire Nayir, Adrianus C van Duin and Sakir Erkoc, 2019, "Development of The ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica system", Journal of Physical Chemistry, 123, pp. 4303-4313

Sharmin Shabnam, Qian Mao, Kai Luo and Adrianus C van Duin, 2019, "Effect of Nickel Cluster on the Formation of Incipient Soot Particles from Polycyclic Aromatic Hydrocarbons through ReaxFF Molecular Dynamics Simulation", Phys. Chem. Chem. Phys., 21, pp. 9865-9875

Hai Mei, Yongjian Yang, Adrianus C van Duin, Susan Sinnott, John Mauro, Lisheng Liu and Zhengyi Fu, 2019, "Effects of Water on the Mechanical Properties of Silica Glass using Molecular Dynamics", Acta Materialia, 178, pp. 36-44

Murali Gopal Muraleedharan, Hassnain Asgar, Sohaib Mohammed, Greeshma Gadikota and Adrianus C van Duin, 2019, "Elucidating Thermally Induced Structural and Chemical Transformations in Kaolinite using Molecular Dynamics Simulations with ReaxFF Forcefields and X-Ray Scattering Measurements", Chemistry of Materials, accepted with minor revisions

Yongli Liu, Y. Qi, X.W. Hu and Adrianus C van Duin, 2019, "Formation of AlFx gaseous phases at high temperature: a reactive force field based molecular dynamics study", Journal of Physical Chemistry, 123, pp. 16823-16835

Ali Sharifian, Baghani Mostafa, Gregory M. Odegard, Jianyang Wu, Adrianus C van Duin and Majid Baniassadi, 2019, "How to Characterize Interfacial Mechanical Properties in Spiral Carbon-Based Nanostructures Reinforcement Nanocomposites: Is This a Geometry-Dependent Process?", Phys. Chem. Chem. Phys., accepted for publication

Yuan Xuan, Abhishek Jain, Suhaib Zafar, Roghayyeh Lotfi, Nadire Nayir, Yuanxi Wang, Tanushree H. Choudhury, Samuel Wright, John Feraca, Leonard Rosenbaum, Joan M Redwing, Vincent H Crespi and Adrianus C van Duin, 2019, "Multi-scale modeling of gas-phase reactions in metal-organic chemical vapor deposition growth of WSe2", Journal of Crystal Growth, 527, pp. 125247

Karthik Ganeshan, Md. Jamil Hossain and Adrianus C van Duin, 2019, "Multiply Accelerated ReaxFF Molecular Dynamics: Coupling Parallel Replica Dynamics with Collective Variable Hyper Dynamics", Molecular Simulation, accepted for publication

Song Liu, Jeffrey Comer, Adrianus C van Duin, Diana M van Duin, Bin Liu and James.H. Edgar, 2019, "Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations", Nanoscale, 11, pp. 5607-5616

Weiwei Zhang, Dengpan Dong, Dmitry Bedrov and Adrianus C van Duin, 2019, "Proton Transport and Degradation in Anion Exchange Membrane: A Combined APPLE&P and ReaxFF Molecular Simulation Study", Journal of Materials Chemistry A, 7, pp. 5442-5452

Chowdhury Ashraf, Aniruddh Vashisth, Charles E Bakis and Adrianus C van Duin, 2019, "Reactive Molecular Dynamics Simulations of Atomic Oxygen Impact on Epoxies with Different Chemistries", Journal of Physical Chemistry C, 123, pp. 15145-15156

Qifan Zhong, Yu Zhang, Sharmin Shabnam, Qiuyun Mao, Jin Xiao, Adrianus C van Duin and Jonathan P Mathews, 2019, "ReaxFF MD Simulations of Petroleum Coke CO2 Gasification Examining the S/N Removal Mechanisms and CO/CO2 Reactivity", Fuel, 257, pp. 116051

Nabankur Dasgupta, Yun Kyung Shin, Mark V Fedkin and Adrianus C van Duin, 2019, "ReaxFF molecular dynamics simulations of electrolyte water systems at ambient temperature", Computational Materials Science, accepted for publication

H.S. Huang, Liqiang Ai, Adrianus C van Duin, Michael C Chen and Y.J. Lu, 2019, "ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals", Journal of Chemical Physics, 151, pp. 094503

Qifan Zhong, Yu Zhang, Sharmin Shabnam, Jin Xiao, Adrianus C van Duin and Jonathan P Mathews, 2019, "Reductive Gaseous (H2/NH3) Desulfurization and Gasification of High-Sulfur Petroleum Coke via ReaxFF MD Simulations", Energy & Fuels, acceped for publication

Arash Khajeh, Xiaoli Hu, Karen Mohammadtabar, Yun Kyung Shin, Adrianus C van Duin, Stephen Berkebile and Ashlie Martini, 2019, "Statistical analysis of reactive molecular dynamics simulations of tri-cresyl phosphate on iron oxide", Journal of Physical Chemistry C, 123, pp. 12886-12893

Lu Deng, Shingo Urata, Yasuyuki Takimoto, Tatsuya Miyjima, Seung Ho Hahn, Adrianus C van Duin and Jincheng Du, 2019, "Structural Features of Sodium Silicate Glasses from Rigid Ion and ReaxFF Reactive Force Field Based Molecular Dynamics Simulations", Journal of the American Ceramic Society, published online

Seung Ho Hahn and Adrianus C van Duin, 2019, "Surface reactivity and leaching of a sodium silicate glass under aqueous environment: a ReaxFF molecular dynamics study", Journal of Physical Chemistry, 123, pp. 15606-15617

Collin J. Wilkinson, Karan Doss, Seung Ho Hahn, Nathan Keilbart, Arron R. Potter, Nicholas J. Smith, Ismaila Dabo, Adrianus C van Duin, Seong H Kim and John Mauro, 2019, "Topological Control of Water Reactivity on Glass Surfaces: Evidence of a Chemically Stable Intermediate Phase", Journal of Physical Chemistry Letters, 10, pp. 3955-3960

Dooman Akbarian, Dundar Yilmaz, Ganesh Panchapakesan, Ismaila Dabo, Jason Munro, Renee van Ginhoven and Adrianus C van Duin, 2019, "Understanding Ferroelectric Properties of BaTiO3 with the ReaxFF Reactive Force Field", Phys. Chem. Chem. Phys., 21, pp. 18240-18249

Aniruddh Vashisth, Sumit Khatri, Seung Ho Hahn, Weiwei Zhang, Adrianus C van Duin and Mohammad Naraghi, 2019, "Unprecedented Mechanical Size Effects of Amorphous Polymer Derived Ceramics: Experiments and ReaxFF Simulations", Nanoscale, 11, pp. 7447-7456

Mert Y. Sengul, Jing Guo, Clive A Randall and Adrianus C van Duin, 2019, "Water-mediated surface diffusion mechanism of the Cold Sintering Process: A combined computational and experimental study", Angewandte Chemie International Edition, 58, pp. 12420-12424

Mostafa Hasanian, Bohayra Mortazavi, Alireza Ostadhossein, Timon Rabczuk and Adrianus C van Duin, 2018, "Reactive molecular dynamics investigation of mechanical properties of hydrogenated and defective MoS2", Extreme Mechanics Letters, 22, pp. 157-164

Mert Y. Sengul, Clive A Randall and Adrianus C van Duin, 2018, "ReaxFF Molecular Dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures", Journal of Chemical Physics, 148, pp. 164506

Qifan Zhong, Qiuyun Mao, Jin Xiao, Adrianus C van Duin and Jonathan P Mathews, 2018, "ReaxFF Simulations of Petroleum Coke Sulfur Removal Mechanisms During Pyrolysis and Combustion", Combustion and Flame, 198, pp. 146-157

Qifan Zhong, Qiuyun Mao, Jin Xiao, Adrianus C van Duin and Jonathan P Mathews, 2018, "Sulfur Removal from Petroleum Coke during High-Temperature Pyrolysis. Analysis from TG-MS Data and ReaxFF Simulations", Journal of Analytical and Applied Pyrolysis, 132, pp. 134

Gaurav Kumar, Timothy Van Cleve, Jiyun Park, Adrianus C van Duin, J. Will Medlin and Michael J Janik, 2018, "Thermodynamics of alkanethiol self-assembled monolayer assembly on Pd surfaces", Langmuir, 34, pp. 6346-6357

Joseph Abrahamson, Abhishek Jain, Adrianus C van Duin and Randy L Vander Wal, 2018, "Trajectories of graphitizable anthracene coke and non-graphitizable sucrose char during the earliest stages of annealing by rapid CO2 laser heating", Journal of Carbon research, 4, pp. 36

Alin Cristian Chipara, Chandra S. Tiwary, Thierry Tsafack, Peter Owuor, Jejoon Yeon, Chad Junkermeier, Adrianus C van Duin, Robert Vajtai, Mircea Chipara and Pulickel M. Ajayan, 2018, "Underwater adhesive using solid-liquid polymer mixes", Materials Today Chemistry, 9, pp. 149

Roghayyeh Lotfi, Michael Naguib, Dundar Yilmaz, Jagjit Nanda and Adrianus C van Duin, 2018, "A Comparative Study on the Oxidation of Two-Dimensional Ti3C2 MXene Structures in Different Environments using ReaxFF Molecular Dynamics Simulations", Journal of Materials Chemistry A, 6, pp. 12733-12743

Mert Y. Sengul, Clive A Randall and Adrianus C van Duin, 2018, "A ReaxFF Molecular Dynamics Study on the Influence of Temperature on adsorption, desorption and decomposition at the Acetic Acid/Water/ZnO Interface", ACS Applied Materials & Interfaces, 10, pp. 37717-37724

Federico A. Soria, Weiwei Zhang, Patricia P. Paredes-Olivera, Adrianus C van Duin and Eduardo M. Patrito, 2018, "A Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules", Journal of Physical Chemistry C, 122, pp. 23515-23527

Aniruddh Vashisth, Chowdhury Ashraf, Weiwei Zhang, Charles E Bakis and Adrianus C van Duin, 2018, "Accelerated ReaxFF simulations for describing the reactive cross-linking of polymers", Journal of Physical Chemistry A, 122, pp. 6633-6642

Hegoi Manzano, Weiwei Zhang, Muralikrishna Raju, Jorge S. Dolado, Iñigo Lopez-Arbeloa and Adrianus C van Duin, 2018, "Benchmark of ReaxFF force field for Subcritical and Supercritical Water", Journal of Chemical Physics, 148, pp. 234503

Steven H. Overbury, Alexander I. Kolesnikov, Gilbert M. Brown, Zhiyong Zhang, Goku S. Nair, Robert L. Sacci, Roghayyeh Lotfi, Adrianus C van Duin and Michael Naguib, 2018, "Complexity of Intercalation in an Active Layered Material: Destabilization of Urea by Titanium Carbide MXene", Journal of the American Chemical Society, 140, pp. 10305-10314

Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adrianus C van Duin, Chowdhury Ashraf and Barbara J Garrison, 2018, "Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems", Journal of Physical Chemistry Letters, 9, pp. 359-363

Jejoon Yeon, Heather Adams, Chad E. Junkermeier, Adrianus C van Duin, Wilfred T. Tysoe and Ashlie Martini, 2018, "Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100)", The Journal of Physical Chemistry B, 122, (2), pp. 888-896

Yun Kyung Shin, Mert Y. Sengul, ASM Jonayat, Wonho Lee, Enrique Daniel Gomez, Clive A Randall and Adrianus C van Duin, 2018, "Development of a ReaxFF Reactive Force Field for High Lithium Ion Conducting Solid Electrolyte Li1+xAlxTi2-x(PO4)3 (LATP)", Phys. Chem. Chem. Phys., 20, pp. 22134-22147

Nadire Nayir, Adrianus C van Duin and Sakir Erkoc, 2018, "Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and application to GeO2/Ge interfaces", Journal of Physical Chemistry C, accepted for publication

ASM Jonayat, Adrianus C van Duin and Michael J Janik, 2018, "Discovery of descriptors for stable monolayer oxide coatings through machine learning", ACS Applied Energy Materials, 1, pp. 6217-6226

Alireza Ostadhossein, Kichul Yoon, Adrianus C van Duin, Jin Won Seo and David Seveno, 2018, "Do Nickel and Iron Catalyst Nanoparticles affect the Mechanical Strength of Carbon Nanotubes?", Extreme Mechanics Letters, 20, pp. 29-37

Aniruddh Vashisth, Chowdhury Ashraf, Charles E Bakis and Adrianus C van Duin, 2018, "Effect of Chemical Structure on Thermo-Mechanical Properties of Epoxy Polymers: Comparison of Accelerated ReaxFF Simulations and Experiments", Polymer, 158, pp. 354-363

Yongjian Yang, Yun Kyung Shin, Shichun Li, Thomas D. Bennett, Adrianus C van Duin and John Mauro, 2018, "Enabling high-throughput computational design of ZIFs using ReaxFF", Journal of Physical Chemistry, 122, pp. 9616-9624

Nana Wang, Yuchuan Feng, Xin Guo and Adrianus C van Duin, 2018, "Insights into the Role of H2O in the Carbonation of CaO Nanoparticle with CO2", Journal of Physical Chemistry C, 122, pp. 21401-21410

Weiwei Zhang, Xing Chen and Adrianus C van Duin, 2018, "Isotope Effect in Water: Differences of Structure, Dynamics, Spectrum and Proton Transport between Heavy and Light Water from ReaxFF Reactive Simulations", Journal of Physical Chemistry Letters, 9, pp. 5445-5452

L.G.J. van Bree, Mahbub Islam, W.I.C. Rijpstra, D. Verschuren, Adrianus C van Duin, Sinninghe Damste, J. S. S. and J.W. de Leeuw, 2018, "Origin, formation and environmental significance of des-A-arborenes in the sediments of an East African crater lake", Organic Geochemistry, 125, pp. 95-108

ASM Jonayat, Adrianus C van Duin and Michael J Janik, 2018, "Predicting Monolayer Oxide Stability over Low-index Surfaces of TiO2 Polymorphs Using ab Initio Thermodynamics", Langmuir, 34, pp. 11685-11694

Yongjian Yang, Collin J. Wilkinson, Kuo-Hao Lee, Karan Doss, Thomas D. Bennett, Yun Kyung Shin, Adrianus C van Duin and John Mauro, 2018, "Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Modelling", Journal of Physical Chemistry Letters, 9

Muralikrishna Raju, Adrianus C van Duin and Matthias Ihme, 2018, "Single-layer graphyne membranes for reverse osmosis water desalination at realistic pressures", Nanoscale, 10, pp. 3969

Alves da Cunha, J.R., Ricardo Paupitz, Kichul Yoon, Ana Laura Elias, Victor Carozzo, P. Alcantra, Kazunori Fujisawa, Nestor Perea-Lopez, Paulo T. Araujo, Adrianus C van Duin and Mauricio Terrones Maldonado, 2018, "Raman spectroscopy revealing noble gas adsorption on single-walled carbon nanotube bundles", Carbon, 127, pp. 312-319

Gurcan Aral, Mahbub Islam and Adrianus C van Duin, 2018, "Role of surface oxidation on the size dependent mechanical properties of nickel nanowires", Phys. Chem. Chem. Phys., 20, pp. 284-298

ASM Jonayat, Alan Kramer, Luca Bignardi, Paolo Lacovig, Silvano Lizzit, Adrianus C van Duin, Matthias Batzill and Michael J Janik, 2018, "A First-principles and Experimental Study of Stability of Surface-confined Mixed Metal Oxides with Corundum Structure (Fe2O3, Cr2O3, V2O3)", Phys. Chem. Chem. Phys., 20, pp. 7073

Joseph Abrahamson, Abhishek Jain, Adrianus C van Duin and Randy L Vander Wal, 2018, "Carbon structure and resulting graphitizability upon oxygen evolution", Carbon, 135, pp. 171-179

Jonnathan Medina-Ramos, Weiwei Zhang, Kichul Yoon, Peng Bai, Ashwin Chemburkar, Wenjie Tang, Abderrahman Atifii, Seng Soo Lee, Timothy Fister, Bian J. Ingram, Adrianus C van Duin, Matthew Neurock, Joel Rosenthal and Paul Fenter, 2018, "Cathodic Corrosion at the Bismuth-Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction", Chemistry of Materials, 30, pp. 2362-2373

Dundar Yilmaz, Roghayyeh Lotfi, Chowdhury Ashraf, Sungwook Hong and Adrianus C van Duin, 2018, "Defect Creation on Two Dimensional MoS2 Structures by using Graphene Layer and Potato Stamp Concept - A ReaxFF molecular dynamics study", Journal of Physical Chemistry, 122, pp. 11911-11917

Francisco Domínguez-Gutiérrez, Predrag Krstic, Jean Paul Allain, Felipe Bedoya, Mahbub Islam, Roghayyeh Lotfi and Adrianus C van Duin, 2018, "Deuterium uptake and sputtering of simultaneous lithiated, boronized and oxidized carbon surfaces irradiated by low-energy deuterium", Journal of Applied Physics, 123, pp. 195901

Dengpan Dong, Weiwei Zhang, Adrianus C van Duin and Dmitry Bedrov, 2018, "Grotthuss vs Vehicular Transport of Hydroxide in Anion-exchange Membranes. A Combined Reactive and Nonreactive Molecular Dynamics Simulation Study.", Journal of Physical Chemistry Letters, 9, pp. 825-829

Xiahan Sang, Yu Xie, Dundar E. Yilmaz, Roghayyeh Lotfi, Mohammed Alhabeb, Alireza Ostadhossein, Babak Anasori, Weiwei Sun, Xufan Li, Kai Xiao, Paul R.C. Kent, Adrianus C van Duin, Yury Gogotsi and Raymond R. Unocic, 2018, "Homoepitaxial growth of 2D titanium carbide MXenes", Nature Communications, 9, pp. 2266

Weiwei Zhang and Adrianus C van Duin, 2018, "Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase", Journal of Physical Chemistry B, 122, pp. 4083-4092

Dundar E. Yilmaz, Nebahat Bulut and Adrianus C van Duin, 2018, "Investigating Structure Property Relations of poly(p-phenylene terephthalamide) Fibers via Reactive Molecular Dynamics", Polymer, 154, pp. 172

Yiran Zhang, Adrianus C van Duin and Kai Luo, 2018, "Investigation of Ethanol Oxidation over Aluminum Nanoparticle by ReaxFF Molecular Dynamics Simulation", Fuel, 234, pp. 94-100

Roghayyeh Lotfi, Adrianus C van Duin and Mousumi M. Biswas, 2018, "Molecular Dynamics Simulations of a Perfluoropolyether Lubricant Degradation in the Presence of Oxygen, Water and Oxide Nanoparticles Using ReaxFF Reactive Force Field", Journal of Physical Chemistry C, 122, pp. 2684-2695

Gurcan Aral, Mahbub Islam, Yun Wang and Adrianus C van Duin, 2018, "Oxyhydroxide of metallic nanowires in a molecular H2O and H2O2 environment and their effects on mechanical properties", Phys. Chem. Chem. Phys., 20, pp. 17289-17303

Muralikrishna Raju, Adrianus C van Duin and Matthias Ihme, 2018, "Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes", Scientific Reports, 8, pp. 3851

Donato Fantauzzi, Sandra Krick Calderón, Jonathan E. Mueller, Mathias Grabau, Christian Papp, Hans-Peter Steinrück, Thomas P. Senftle, Adrianus C van Duin and Timo Jacob, 2017, "Growth of Stable Surface Oxides on Pt(111) at Near-Ambient Pressures", Angewandte Chemie International Edition, 56, (10), pp. 2594-2598

Chowdhury Ashraf and Adrianus C van Duin, 2017, "Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics", The Journal of Physical Chemistry A, 121, (5), pp. 1051-1068

Alireza Ostadhossein, Ali Rahnamoun, Yuanxi Wang, Peng Zhao, Sulin Zhang, Vincent H Crespi and Adrianus C van Duin, 2017, "ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2)", The Journal of Physical Chemistry Letters, 8, (3), pp. 631-640

Jialin Wen, Tianbao Ma, Weiwei Zhang, Adrianus C van Duin and Xinchun Lu, 2017, "Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field", The Journal of Physical Chemistry A, 121, (3), pp. 587-594

Nicolas Arancibia-Miranda, Mauricio Escudey, Ricardo Ramirez, Rafael I. Gonzalez, Adrianus C van Duin and Miguel Kiwi, 2017, "Advancements in the Synthesis of Building Block Materials: Experimental Evidence and Modeled Interpretations of the Effect of Na and K on Imogolite Synthesis", Journal of Physical Chemistry C, 121, pp. 12658-12668

ASM Jonayat, Adrianus C van Duin and Michael J Janik, 2017, "An ab initio Thermodynamic Investigation of Monolayer Stability of Multi-Component Metal Oxides: MxOy/ZnO (0001) and MxOy/TiO2 (110) (M=Pd, Ru, Ni, Pt, Au, Zn)", Journal of Physical Chemistry C, 121, pp. 21439-21448

Matthew W. Thompson, Boris Dyatkin, Hsiu-Wen Wang, C. Heath Turner, Xiahan Sang, Raymond R. Unocic, Christopher Iacovella, Yury Gogotsi, Adrianus C van Duin and P. T. Cummings, 2017, "An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-based Quenched Molecular Dynamics", Journal of Carbon Research, 3, pp. 32

Xiahan Sang, Dundar Yilmaz, Yu Xie, Mohamed Alhabeb, Babak Anasori, Xufan Li, Kai Xiao, Paul R. C. Kent, Adrianus C van Duin, Yury Gogotsi and Raymond R. Unocic, 2017, "Atomic Defects and Edge Structure in Single-layer Ti3C2Tx MXene", Microscopy and Microanalysis, 23, (S1), pp. 1704-1705

Song Liu, Adrianus C van Duin, Diana M van Duin, Bin Liu and James.H. Edgar, 2017, "Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Ni Substrates from First-Principles-Based Reactive Molecular Dynamics Simulations", ACS Nano, 11, pp. 3585-3596

Jialin Wen, Weiwei Zhang, Adrianus C van Duin, Tian-Bao Ma and Xinchun Lu, 2017, "Atomistic mechanisms of Si chemical mechanical polishing in aqueous H2O2: ReaxFF reactive molecular dynamics simulations", Computational Materials Science, 131, pp. 230-238

Ratan T. Mishra, Aslam Kunhi Mohamed, David Geissbuhler, Hegoi Manzano, Tariq Jamil, Rouzbeh Shahsavari, Andrey G. Kalinichev, Roland Pellenq, Lei Tao, Robert Flatt, Hendrik Heinz, Steve Parker, Adrianus C van Duin, Sandra Galmarini and Paul Bowen, 2017, "CEMFF: A force field database for cementitious materials- validations, applications and opportunities", Journal: Cement and Concrete Research, 102, pp. 68-89

Difan Zhang, Michael Ashton, Alireza Ostadhossein, Adrianus C van Duin, Richard G. Hennig and Susan Sinnott, 2017, "Computational prediction of low friction between Tin+1CnO2 Mxene flakes", ACS Applied Materials & Interfaces, 9, pp. 34467-34479

Jejoon Yeon, Heather Adams, Chad Junkermeier, Adrianus C van Duin, Wifred T. Tysoe and Ashlie Martini, 2017, "Development of a ReaxFF force field for Cu/S/C/H and reactive MD simulations of methyl thiolate decomposition on Cu (100)", Journal of Physical Chemistry, published online

Qian Mao, Yihua Ren, Kai Luo and Adrianus C van Duin, 2017, "Dynamics and Kinetics of Reversible Homo-molecular Dimerization of Polycyclic Aromatic Hydrocarbons", Journal of Chemical Physics, 147, pp. 244305

Chowdhury Ashraf and Adrianus C van Duin, 2017, "Extension of the ReaxFF Combustion Force Field Towards Syngas Combustion and Initial Oxidation Kinetics", Journal of Physical Chemistry A, 121, pp. 1051-1068

Qian Mao, Adrianus C van Duin and Kai H. Luo, 2017, "Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study", Carbon, 121, pp. 380-388

Lea Atmani, Christophe Bichara, Roland J.-M. Pellenq, Henri Van Damme, Adrianus C van Duin, Zamaan Raza, Lionel Truflandier, Amael Obliger, Paul Kralert, Franz-Josef Ulm and Jean-Marc Leyssale, 2017, "From cellulose to kerogen: molecular simulation of a geological process", Chemical Science, 8, pp. 8325-8335

Naresh Osti, Michael Naguib, Yongqiang Cheng, Luke L. Daemen, Karthik Ganeshan, Yun Kyung Shin, Alireza Ostadhossein, Adrianus C van Duin, Yury Gogotsi, Alexander I. Kolesnikov and Eugene Mamontov, 2017, "Influence of Metal Ions Intercalation on the Vibrational Dynamics of Water Confined Between MXenes Layers", Physical Review Materials, 1, pp. 065406

Seyed Pouria Motevalian, Stephen C. Aro, Hiu Y. Cheng, Todd D. Day, Adrianus C van Duin, John V Badding and Ali Borhan, 2017, "Kinetics of Silane Decomposition in High-Pressure Confined Chemical Vapor Deposition of Hydrogenated Amorphous Silicon", Industrial & Engineering Chemistry Research, 56, pp. 14995-15000

Thomas P. Senftle, Adrianus C van Duin and Michael J Janik, 2017, "Methane Activation at the Pd/CeO2 Interface", ACS Catalysis, 7, pp. 327-332

Yuanxia Zheng, Sungwook Hong, George Psofogiannakis, Suman Datta, Bruce Rayner, Adrianus C van Duin and Roman Engel-Herbert, 2017, "Modeling and In-situ Probing of Surface Reactions in Atomic Layer Deposition", ACS Applied Materials and Interfaces, 9, pp. 15848-15846

Sanjib C. Chowdhury, Robert M. Elder, Timothy W. Sirk, Adrianus C van Duin and John W. Gillespie, 2017, "Modeling of Glycidoxypropyltrimethoxy Silane Compositions using Molecular Dynamics Simulations", Computational Materials Science, 140, pp. 82-88

Hwall Min, Eugene Freeman, Weiwei Zhang, Chowdhury Ashraf, David L Allara, Adrianus C van Duin and Srinivas A Tadigadapa, 2017, "Modified Random Sequential Adsorption Model for Understanding Kinetics of Proteins Adsorption at a Liquid-Solid Interface", Langmuir, 33, pp. 7215-7224

Zhengxuan Fan, Olivier Hardouin Duparc, Maxime Sauzay, Boubakar Diawara and Adrianus C van Duin, 2017, "Molecular dynamics simulations of surface oxidation and of surface slip irreversibility under fatigue in oxygen environment", Journal of Materials Research, 32, pp. 4327-4341

Chowdhury Ashraf, Abhishek Jain, Yuan Xuan and Adrianus C van Duin, 2017, "ReaxFF Based Molecular Dynamics Simulations of Ignition Front Propagation in Hydrocarbon/Oxygen Mixtures under High Temperature and Pressure Conditions", Phys. Chem. Chem. Phys., 19, pp. 5004-5017

Weiwei Zhang and Adrianus C van Duin, 2017, "Second-generation ReaxFF water force field:Improvements in the description of water density and OH-anion diffusion", Journal of Physical Chemistry B, 121, pp. 6021-6032

Bohayra Mortazavi, Romain Quey, Nicolas Moulin, Adrianus C van Duin, Alireza Ostadhossein, Aurelein Villani and Timon Rabczuk, 2017, "Strong thermal transport along polycrystalline transition metal dichalcogenides revealed by multiscale modelling for MoS2", Applied Materials Today, 7, pp. 67-76

Federico A. Soria, Weiwei Zhang, Adrianus C van Duin and Eduardo M. Patrito, 2017, "Thermal Stability of Organic Monolayers Grafted to Si(111): Insights from ReaxFF Reactive molecular dynamics simulations", ACS Applied Materials & Interfaces, 9, pp. 30969-30981

Chi Zhang, Adrianus C van Duin, Jin Won Seo and David Seveno, 2017, "Weakening effect of nickel catalyst particles on the mechanical strength of the carbon nanotube/carbon fiber junction", Carbon, 115, pp. 589-599

Alireza Ostadhossein, Sung-Yup Kim, Yue Qi, Ekin D. Cubuk and Adrianus C van Duin, 2016, "Atomic insight into the lithium storage and diffusion mechanism of SiO2/Al2O3 electrodes of Li-ion batteries: ReaxFF reactive force field modeling", Journal of Physical Chemistry, 120, pp. 2114-2127

Kichul Yoon, Alireza Ostadhossein and Adrianus C van Duin, 2016, "Atomistic-scale simulations of the chemomechanical behavior of graphene under nanoprojectile impact", Carbon, 99, pp. 58-64

Jejoon Yeon, Adrianus C van Duin and Seong H Kim, 2016, "Effects of water on tribochemical wear of silicon oxide interface: Molecular dynamics (MD) study with reactive force field (ReaxFF)", Langmuir, 32, pp. 1018-1026

Mahbub Islam, Chenyu Zou, Adrianus C van Duin and Sumathy Raman, 2016, "Interaction of hydrogen with the iron and iron carbide interfaces: A ReaxFF molecular dynamics study", Phys. Chem. Chem. Phys., 18, pp. 761-771

Qian Mao, Adrianus C van Duin and Kai Luo, 2016, "Investigation of methane oxidation by palladium-based catalyst via ReaxFF molecular dynamics simulation", Proceedings of the Combustion Institute, published online

David Furman, Faina Dubnikova, Adrianus C van Duin, Yehuda Zeiri and Ronnie Kosloff, 2016, "Reactive force field for liquid hydrazoic acid with applications to detonation chemistry", Journal of Physical Chemistry C, 120, pp. 4744-4752

Jejoon Yeon and Adrianus C van Duin, 2016, "ReaxFF reactive force field simulations on strain/reactivity relation for silica hydrolysis reactions", Journal of Physical Chemistry C, 120, pp. 305-317

Mahdi Golkaram and Adrianus C van Duin, 2016, "Revealing graphene oxide toxicity mechanisms: A reactive molecular dynamics study", Material Discovery, 1, pp. 54-62

Sung-Yup Kim, Alireza Ostadhossein, Adrianus C van Duin, Xingcheng Xia, Huajian Gao and Yue Qi, 2016, "Self-generated concentration and modulus gradients in Al2O3 coating during lithiation protects Si nano-wire electrode", Phys. Chem. Chem. Phys., 18, pp. 3706-3715

Thomas Senftle, Sungwook Hong, Mahbub Islam, S.B. Kylasa, Yuanxia Zhang, Yun Kyung Shin, Chad Junkermeier, Roman Engel-Herbert, Michael J Janik, Hasan Metin Aktulga, Toon Verstraelen, Ananth Y. Grama and Adrianus C van Duin, 2016, "The ReaxFF reactive force-field: Development, applications, and future directions", Nature Computational Materials, 2, pp. 15011

Roghayyeh Lotfi, Adrianus C van Duin, ASM Jonayat, Mousumi M. Biswas and Robert Hempstead, 2016, "A Reactive Force Field Study on the interaction of lubricant with diamond like carbon structures", Journal of Physical Chemistry C, 120, pp. 27443-27451

Lili Gai, Yun Kyung Shin, Muralikrishna Raju, Adrianus C van Duin and Sumathy Raman, 2016, "Atomistic adsorption of oxygen and hydrogen on platinum catalysts by hybrid grand canonical Monte Carlo/reactive molecular dynamics", Journal of Physical Chemistry C, 120, pp. 9780-9793

Sungwook Hong and Adrianus C van Duin, 2016, "Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations", Journal of Physical Chemistry C, 120, pp. 9464-9474

Kichul Yoon, Ali Rahnamoun, Jacob Swett, Vighter Iberi, Ivan V. Cullen, Ivan V. Vlassiouk, Alex Belianinov, Stephen Jesse, Xiahan Sang, Olga S. Ovchinnikova, Adam J. Rondinone, Raymond R. Unocic and Adrianus C van Duin, 2016, "Atomistic-scale simulations of the defect formation in graphene under noble gas irradiation", ACS Nano, 10, pp. 8376-8384

Yun Kyung Shin, Lili Gai, Sumathy Raman and Adrianus C van Duin, 2016, "Development of a ReaxFF Reactive Force Field for the Pt-Ni Alloy Catalyst", Journal of Physical Chemistry A, 120, pp. 8044-8055

Naresh C. Osti, Michael Naguib, Alireza Ostadhossein, Yu Xie, Paul C. Kent, Boris Dyatkin, Gernot Rother, William T. Heller, Adrianus C van Duin, Yury Gogotsi, David J. Wesolowski and Eugene Mamontov, 2016, "Effect of Metal Ion Intercalation on the Structure of MXene and Wa-ter Dynamics on its Internal Surfaces", Applied Materials & Interfaces!!!, 8, pp. 8859-8863

Gurcan Aral, Yun-Jiang Wang, Ogata Shigenobu and Adrianus C van Duin, 2016, "Effect of Oxidation on Deformation of Iron Nanowires: Insights from Reactive Molecular Dynamics Simulation", Journal of Applied Physics, 120, pp. 135104

Mahbub Islam, Grigory Kolesov, Toon Verstraelen, Efthimios Kaxiras and Adrianus C van Duin, 2016, "eReaxFF: A Pseudo-Classical Treatment of Explicit Electrons in ReaxFF Reactive Force Field Simulations", Journal of Chemical Theory and Computation, 12, pp. 3463-3472

Bohayra Mortazavi, Alireza Ostadhossein, Timon Rabczuk and Adrianus C van Duin, 2016, "Mechanical response of all-MoS2 single-layer heterostructures: A ReaxFF investigation", Physical Chemistry Chemical Physics, 18, pp. 23695-23701

Thomas P. Senftle, Adrianus C van Duin and Michael J Janik, 2016, "Methane Activation at the Pd/CeO2 Interface", ACS Catalysis, published online

O. Verners, B.J. Thijsse, M. Wagemaker, Adrianus C van Duin and A. Simone, 2016, "Pressure and salt concentration effects on mechanical and electrochemical properties of LiPF6/poly(propylene glycol) diacrylate solid electrolyte: Insights from reactive molecular dynamics simulations", Electrochimica Acta, 221, pp. 115-123

Amar Deep Pathak, Silvia V. Nedea, Adrianus C van Duin, David Smeulders, Herbert Zondag and Camilo Rindt, 2016, "Reactive Force Field development for Magnesium chloride hydrates and its application", Physical Chemistry Chemical Physics, 18, pp. 15838-15847

J. M. Rimsza, Jejoon Yeon, Adrianus C van Duin and Jincheng Du, 2016, "ReaxFF and ab initio molecular dynamics simulations of water-nanoporous silica interactions", Journal of Physical Chemistry, 120, pp. 24803-24816

Mahbub Islam and Adrianus C van Duin, 2016, "Reductive Decomposition Reactions of Ethylene Carbonate via Explicit Electrons: An eReaxFF Molecular Dynamics Study", Journal of Physical Chemistry, published online

Jialin Wen, Weiwei Zhang, George Psofogiannakis, Tian-Bao Ma, Xinchun Lu and Adrianus C van Duin, 2016, "Tribochemical wear mechanism at silicon and silica interface in the aqueous environment: ReaxFF molecular dynamics simulation study", Applied Surface Science, 390, pp. 216-223

M M Islam, C Zou, Adrianus C van Duin and S Raman, 2015, "Interactions of hydrogen with the iron and iron carbide interfaces: A ReaxFF molecular dynamics study", Phys. Chem. Chem. Phys., 18, (2), pp. 761-71

A Rahnamoun and Adrianus C van Duin, 2015, "Study of thermal conductivity of ice clusters after impact deposition on the silica surfaces using the ReaxFF reactive force field", Phys. Chem. Chem. Phys.

D. Fantauzzi, J. E. Mueller, L. Sabo, T. Jacob and Adrianus C van Duin, 2015, "Surface buckling and subsurface oxygen: Atomistic insights into the surface oxidation of Pt(111)", Chemphyschem: A European journal of chemical physics and physical chemistry

J M Kroes, F Pietrucci, Adrianus C van Duin and W Andreoni, 2015, "Atom vacancies on a carbon nanotube: To what extent can we simulate their effects?", Journal of Chemical Theory and Computation, 11, (7), pp. 3393-400

M Raju, P Ganesh, P R Kent and Adrianus C van Duin, 2015, "Reactive force field study of Li/C systems for electrical energy storage", Journal of Chemical Theory and Computation, 11, (5), pp. 2156-66

J. L. Achtyl, R. R. Unocic, L. Xu, Y. Cai, M. Raju, W. Zhang, R. L. Sacci, I. V. Vlassiouk, F. F. Pasquale, P. Ganesh, D. J. Wesolowski, S. Dai, Adrianus C van Duin, M. Neurock and F. M. Geiger, 2015, "Aqueous proton transfer across single-layer graphene", Nature Communications, 6, pp. 6539-1, 6539-7

A Ostadhossein, E D Cubuk, G A Tritsaris, E Kaxiras, Sulin Zhang and Adrianus C van Duin, 2015, "Stress effects on the initial lithiation of crystalline silicon nanowires: Reactive molecular dynamics simulations using ReaxFF", Phys. Chem. Chem. Phys., 17, (5), pp. 3832-40

D. C. Yue, T. B. Ma, Y. Z. Hu, J. Yeon, Adrianus C van Duin, H. Wang and J. Luo, 2015, "Tribochemical mechanism of amorphous silica asperities in aqueous environment: A reactive molecular dynamics study.", Langmuir: the ACS journal of surfaces and colloids, 31, (4), pp. 1429-36

S G Srinivasan, Adrianus C van Duin and P Ganesh, 2015, "Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene.", The Journal of Physical Chemistry A, 119, (4), pp. 571-80

M. Ong, O. Verners, E. W. Draeger, Adrianus C van Duin, V. Lordi and J. E. Pask, 2015, "Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics", Journal of Physical Chemistry B, 119, (4), pp. 1535-45

C Zou, Y K Shin, Z K Liu, H Z Fang and Adrianus C van Duin, 2015, "Molecular dynamics simulations of the vacancy effect on the nickel self diffusion, oxygen diffusion and oxidation initiation in nickel using the ReaxFF reactive force field", Acta Materialia, 83, pp. 102-112

S. G. Srinivasan, P. Ganesh and Adrianus C van Duin, 2015, "Thermal decomposition of a large fullerene: A molecular dynamics study using the ReaxFF reactive force field", Journal of Physical Chemistry, 119, pp. 571-580

A. Ostadhossein, E. D. Cubuk, G. A. Tritsaris, E. Kaxiras, S. Zhang and Adrianus C van Duin, 2015, "On the lithium intercalation in silicon nanowires, reactive molecular dynamics simulation using ReaxFF force field", Phys. Chem. Chem. Phys., 17, pp. 3832-3840

O Verners and Adrianus C van Duin, 2015, "Comparative molecular dynamics study of FCC-Ni nanoplate stress corrosion in water", Surface Science, 633, pp. 94-101

S. Dumpala, S. R. Broderick, U. Khalilov, E. C. Neyts, Adrianus C van Duin, J. Provine, R. Howe and K. Rajan, 2015, "Integrated atomistic chemical imaging and ReaxFF simulation on silicon oxidation", Applied Physics Letters, 106, pp. 011602

M. Yusupov, E. C. Neyts, C. C. Verlackt, A. C.T. van Duin and A. Bogaerts, 2015, "Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species: A reactive molecular dynamics study", Plasma Processes and Polymers, 12, pp. 162-171

O. Verners, G. Psofogiannakis and Adrianus C van Duin, 2015, "Comparative molecular dynamics study of FCC-Al hydrogen embrittlement", Corrosion Science

F. Tavazza, T. Senftle, C. Zou, C. A. Becker and Adrianus C van Duin, 2015, "Molecular dynamics investigation of the effects of tip-substrate interactions during nanoindentation", Journal of Physical Chemistry C

M. Raju, P. Ganesh, P. R.C. Kent and Adrianus C van Duin, 2015, "A reactive force field study of Li/C systems for electrical energy storage", Journal of Computational and Theoretical Chemistry, 11, pp. 2156-2166

Peter Broqvist, Jolla Kullgren, Matthew J. Wolf, Adrianus C van Duin and Kersti Hermansson, 2015, "A ReaxFF force-field for ceria bulk, surfaces and nanoparticles", Journal of Physical Chemistry C, 119, pp. 13598-13609

Alireza Ostadhossein, Sung-Yup Kim, Yue Qi, Ekin D. Cubuk and Adrianus C van Duin, 2015, "Atomic insight into the lithium storage and diffusion mechanism of SiO2/Al2O3 electrodes of Li-ion batteries: ReaxFF reactive force field modeling", Journal of Physical Chemistry, submitted for publication

C.C. Verlackt, Erik C. Neyts, T. Jacob, D. Fantauzzi, Mahdi Golkaram, Yun Kyung Shin, Adrianus C van Duin and Annemie Bogaerts, 2015, "Atomic scale pathways in DNA oxidation by hydroxyl radicals: A reactive molecular dynamics study for plasma oncology", New Journal of Physics, 17, pp. 103005-1

Yun Kyung Shin, Hyunwook Kwak, Alex Vasenkov, Debasis Sengupta and Adrianus C van Duin, 2015, "Development of a ReaxFF reactive force field for Fe/Cr/O/S and application to oxidation of butane over a pyrite-covered Cr2O3 catalyst", ACS Catalysis, 5, pp. 7226-7236

Yun Kyung Shin, Hyunwook Kwak, Debasis Sengupta and Adrianus C van Duin, 2015, "Effect of sulfur segregation on grain boundary decohesion in Cr and Cr-oxide", Journal of Applied Physics, in preparation

Qian Mao, Adrianus C van Duin and Kai Luo, 2015, "Investigation of methane oxidation by palladium-based catalyst via ReaxFF molecular dynamics simulation", Proceedings of the Combustion Institute, submitted for publication

Mitchell Ong, Osvalds Verners, Erik W. Draeger, Adrianus C van Duin, Vincenzo Lordi and John E. Pask, 2015, "Lithium ion solvation and diffusion in bulk organic electrolytes from first principles molecular dynamics", Journal of Physical Chemistry B, 119, pp. 1535-1545

Sungwook Hong and Adrianus C van Duin, 2015, "Molecular dynamics simulations of the oxidation of aluminum nanoparticles using the ReaxFF reactive force field", Journal of Physical Chemistry C, 119, pp. 17876-17886

O. Verners, George Psofogiannakis and Adrianus C van Duin, 2015, "Molecular dynamics study of a-Al2O3 fatigue behavior", Computational Materials Science, 103, pp. 38-44

Weiwei Zhang and Adrianus C van Duin, 2015, "ReaxFF reactive molecular dynamics simulation of functionalized polyphenylene oxide anion exchange membrane", Journal of Physical Chemistry A, 119, pp. 27727-27736

George Psofogiannakis, George McCleery, Eugenio Jaramillo and Adrianus C van Duin, 2015, "ReaxFF reactive molecular dynamics simulation of the hydration of Cu-SSZ-13 zeolite and the formation of Cu dimers", Journal of Physical Chemistry C, 119, pp. 6678-6686

George Psofogiannakis and Adrianus C van Duin, 2015, "ReaxFF simulations of hydrogen atom bombardment of Si, Ge, and SiGe alloy surfaces", Surface Science, published online

Ali Rahnamoun and Adrianus C van Duin, 2015, "Study of ice cluster-amorphous silica collision in the extreme space environment using the ReaxFF reactive force field molecular dynamics simulation method", Journal of Applied Physics, submitted for publication

Ali Rahnamoun and Adrianus C van Duin, 2015, "Study of thermal conductivity of ice clusters after attachment to the silica surfaces using the ReaxFF reactive force field", Phys. Chem. Chem. Phys., accepted for publication with minor revisions

Thomas Senftle, Adrianus C van Duin and Michael J Janik, 2015, "The role of site stability in methane activation on PdxCe1-xOd surfaces", ACS Catalysis, published online

Da-Chuan Yue, Tian-Bao Ma, Yuan-Zhong Hu, Jejoon Yeon, Adrianus C van Duin, Hui Wang and Jian-Bin Luo, 2015, "Tribochemical mechanism of amorphous silica asperities in aqueous environment: A ReaxFF molecular dynamics study", Langmuir, 31, pp. 1429-1436

N Parsons, Deborah Levin, Adrianus C van Duin and T Zhu, 2014, "Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo", The Journal of Chemical Physics, 141, (23), pp. 234307

M C Hatzell, M Raju, V J Watson, A G Stack, Adrianus C van Duin and Bruce E Logan, 2014, "Effect of strong acid functional groups on electrode rise potential in capacitive mixing by double layer expansion", Environmental Science & Technology, 48, (23), pp. 14041-8

M Golkaram, Y K Shin and Adrianus C van Duin, 2014, "Reactive molecular dynamics study of the pH-dependent dynamic structure of a-helix", The Journal of Physical Chemistry B, 118, (47), pp. 13498-504

Bao Qi Zhang, Adrianus C van Duin and J K Johnson, 2014, "Development of a ReaxFF reactive force field for tetrabutylphosphonium glycinate/CO2 mixtures", The Journal of Physical Chemistry B, 118, (41), pp. 12008-16

R Addou, T P Senftle, N O'Connor, Michael J Janik, Adrianus C van Duin and M Batzill, 2014, "Influence of hydroxyls on Pd atom mobility and clustering on rutile TiO(2)(011)-2 × 1", ACS Nano, 8, (6), pp. 6321-33

F G Sen, A T Alpas, Adrianus C van Duin and Y Qi, 2014, "Oxidation-assisted ductility of aluminium nanowires", Nature Communications, 5, pp. 3959

M A Wood, Adrianus C van Duin and A Strachan, 2014, "Coupled thermal and electromagnetic induced decomposition in the molecular explosive aHMX; A reactive molecular dynamics study", The Journal of Physical Chemistry A, 118, (5), pp. 885-95

F G Sen, A T Alpas, Adrianus C van Duin and Y Qi, 2014, "Oxidation assisted ductility in aluminum nanowires", Nature Communications, 5, pp. 3959

F Castro-Marcano, M F Russo, Adrianus C van Duin and J P Mathews, 2014, "Pyrolysis of a large-scale molecular model for Illinois No. 6 coal using the ReaxFF reactive force field", Journal of Analytical and Applied Pyrolysis, 109, pp. 79-89

A Rahnamoun and Adrianus C van Duin, 2014, "Reactive molecular dynamics simulation on the disintegration of Kapton, POSS polyimide, amorphous silica and Teflon during atomic oxygen impact using the ReaxFF reactive force field method", Journal of Physical Chemistry, 118, pp. 2780-2787

M Yusupov, E C Neyts, P Simon, G R Berdiyorov, R Snoeckx, Adrianus C van Duin and A Bogaerts, 2014, "Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine", Journal of Physics D: Applied Physics, 47

K Joshi, G Psofogiannakis, S Raman and Adrianus C van Duin, 2014, "Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite", Phys. Chem. Chem. Phys., 16, pp. 18433-18441

M Islam, A Ostadhossein, O Borodin, A T Yeates, W W Tipton, R G Hennig, N Kumar and Adrianus C van Duin, 2014, "ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials", Phys. Chem. Chem. Phys.

B V Merinov, Adrianus C van Duin, J E Mueller, Q An and W A Goddard, 2014, "ReaxFF reactive force field modeling of the triple-phase boundary in a solid oxide fuel cell", Journal of Physical Chemistry Letters, 5, pp. 4039-4043

M Islam, V S Bryantsev and Adrianus C van Duin, 2014, "ReaxFF reactive force field simulations on the influence of Teflon on electrolyte decomposition during Li/SWCNT anode discharge in lithium sulfur batteries", Journal of the Electrochemical Society, 161, pp. E3009-E3014

G R Berdiyorov, M Neek-Amal, F M Peeters and Adrianus C van Duin, 2014, "Stabilized nanosilicene within bilayer graphene", Physical Review B, 89, (024107)

R Addou, T Senftle, N O'Connor, M Janik, Adrianus C van Duin and M Batzill, 2014, "The influence of hydroxyls on Pd-atom mobility and clustering on rutile TiO2(011)-2×1", ACS Nano, 8, pp. 6321-6333

M C Hatzell, M Raju, V J Watson, A G Stack, Adrianus C van Duin and B E Logan, 2014, "The role of strong acid functional groups on capacitive mixing by double layer expansion", Energy and Environmental Science, 48, pp. 14041-14048

W Somers, A Bogaerts, Adrianus C van Duin and E C Neyts, 2014, "Interactions of plasma species on nickel catalysts: A reactive molecular dynamics study on the influence of temperature and surface structure", Applied Catalysis B: Environmental, (154-155), pp. 1-8

C Zou, S Raman and Adrianus C van Duin, 2014, "Large scale reactive molecular dynamics simulation and kinetic modeling of high temperature pyrolysis of the Gloeocapsomorpha prisca microfossils", Journal of Physical Chemistry, 118, pp. 6302-6315

T Botari, E Perim, P AS Autreto, Adrianus C van Duin, R Paupitz and D Galvao, 2014, "Mechanical properties and fracture dynamics of silicene membranes", Phys. Chem. Chem. Phys, 16, pp. 19417-19423

M Raju, Adrianus C van Duin and K Fichthorn, 2014, "Mechanisms of oriented attachment of TiO2 nanocrystals in vacuum and humid environments: Reactive molecular dynamics", Nano Letters, 14, pp. 1836-1842

N Parsons, D Levin and Adrianus C van Duin, 2014, "Modeling of molecular nitrogen collisions, internal energy relaxation, and dissociation processes for DSMC", Journal of Chemical Physics, 141, pp. 234307

M Golkaram, Y K Shin and Adrianus C van Duin, 2014, "A reactive molecular dynamics study of pH dependent alpha helix to random coil transition", Journal of Physical Chemistry B, 118, pp. 13498

T Senftle, M Janik and Adrianus C van Duin, 2014, "A ReaxFF investigation of hydride formation in palladium nanoparticles via Monte Carlo and molecular dynamics simulations", Journal of Physical Chemistry C, 118, pp. 4967-4981

M A Wood, Adrianus C van Duin and A Strachan, 2014, "Coupled thermal and electromagnetic induced decomposition in the molecular explosive aHMX; A reactive molecular dynamics study", Journal of Physical Chemistry, 118, (5), pp. 885-895

T Senftle, Adrianus C van Duin and M Janik, 2014, "Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential", Catalysis Communications, 52, pp. 72-77

D Fantauzzi, J Bandlow, L Sabo, J E Mueller, T Jacob and Adrianus C van Duin, 2014, "Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formation", Phys. Chem. Chem. Phys., 16, pp. 23118-23133

T R Shan, Adrianus C van Duin and A P Thompson, 2014, "Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition", Journal of Physical Chemistry A, 118, pp. 1469-1478

S Huygh, A Bogaerts, Adrianus C van Duin and E C Neyts, 2014, "Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide", Computational Materials Science, 95, pp. 579-591

S G Srinivasan and Adrianus C van Duin, 2014, "Direction dependent etching of diamond surfaces by hyperthermal atomic oxygen: A ReaxFF based molecular dynamics study", Carbon, 82, pp. 314-326

H Z Fang, S L Shang, Z K Liu, D Alfonso, Y K Shin, C Zou, Adrianus C van Duin, Y K Lei and G F Wang, 2014, "First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques", Journal of Applied Physics, 115, (043501)

R Paupitz, C E Junkermeier, Adrianus C van Duin and P Branicio, 2014, "Fullerenes generated from porous structures", Phys. Chem. Chem. Phys., 16, pp. 25515-25522

C S Spanjers, T P Senftle, Adrianus C van Duin, A I Frenkel and R M Rioux, 2014, "Illuminating surface atoms in nanoclusters by differential X-ray absorption spectroscopy", Phys. Chem. Chem. Phys.

B. Jeon, Q. van Overmeere, Adrianus C van Duin and S. Ramanathan, 2013, "Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects", 15, pp. 1821-1830

L. Huang, T. Bandosz, K. Yoshi, Adrianus C van Duin and K. E. Gubbins, 2013, "Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation", Journal of Chemical Physics, 138, pp. 034102

F. Castro-Marcano and Adrianus C van Duin, 2013, "Comparison of thermal and catalytic cracking of hydrocarbon fuel from ReaxFF reactive molecular dynamics simulations", Combustion and Flame, 160, pp. 766-775

M. Yusupov, A. Bogaerts, R. Snoeckx, Adrianus C van Duin and E. C. Neyts, 2013, "Plasma-induced destruction of a bacterial cell wall components: A reactive molecular dynamics simulation", Journal of Physical Chemistry, 117, pp. 5993-5998

T. Yamada, D. K. Phelps and Adrianus C van Duin, 2013, "First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(001) surface", Journal of Computational Chemistry, 34, pp. 1982-1996

M. R. Weismiller, M. F. Russo, Adrianus C van Duin and R. A. Yetter, 2013, "Using molecular dynamics simulations with a ReaxFF reactive force field to develop a kinetic mechanism for ammonia borane oxidation", Proceedings of the Combustion Institute, 34, pp. 3489-3497

W. Somers, A. Bogaerts, Adrianus C van Duin, S. Huygh, K. M. Bal and E. C. Neyts, 2013, "Temperature influence on the reactivity of plasma species on a nickel catalyst surface: An atomic scale study", Catalysis Today, 211, pp. 131-136

S. K. Singh, S. G. Srinivasan, M. Neek-Amal, S. Costamagna, Adrianus C van Duin and F. M. Peeters, 2013, "Thermal properties of fluorinated graphene", Physical Review B, 87, pp. 104114

F. G. Sen, Y. Qi, Adrianus C van Duin and A. T. Alpas, 2013, "Native oxide induced softening in Al nanowires", Applied Physics Letters, 102, pp. 051912

A. D. Rygg, Adrianus C van Duin and B. A. Craven, 2013, "Calculation of seawater/mucus partition coefficients for underwater olfactory feeding stimulants", PLOS one, 8, (9), pp. e72271

N. Parsons, Adrianus C van Duin and D. A. Levin, 2013, "Molecular dynamics based chemistry models of hypervelocity collisions of O(3P) + SO2(X;1A1) in DSMC", Journal of Chemical Physics, 138, pp. 044316

E. C. Neyts, K. Ostrikov, Z. J. Han, S. Kumar, Adrianus C van Duin and A. Bogaerts, 2013, "Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment", Physical Review Letters, 110, pp. 065501

D. Newsome, D. Sengupta and Adrianus C van Duin, 2013, "High temperature oxidation of SiC based composite: Rate constant calculation from ReaxFF MD simulations: Part II", Journal of Physical Chemistry C, 117, pp. 5014-5027

T. Liang, Y. K. Shin, Y.-T. Cheng, D. E. Yilmaz, K. Vishnu, O. Verners, C. Zou, S. R. Phillpot, S. B. Sinnot and Adrianus C van Duin, 2013, "Reactive potentials for advanced atomistic simulations", Annual Review of Materials Science, 43, pp. 109-129

A. D. Kulkarni, D. G. Truhlar, S. G. Srinivasan, Adrianus C van Duin, P. Norman and T. E. Schwartzentruber, 2013, "Adsorption of oxygen on a quartz surface: Density functional investigation for the development of a new ReaxFF force field", Journal of Physical Chemistry, 117, pp. 258-269

S.-Y. Kim, N. Kumar, P. Persson, J. Sofo, Adrianus C van Duin and J. Kubicki, 2013, "Development of a ReaxFF reactive force field for titanium dioxide/water systems", Langmuir, 29, pp. 7838-7846

U. Khalilov, G. Pourtois, A. Bogaerts, Adrianus C van Duin and E. Neyts, 2013, "A new mechanism for oxidation of native silicon oxide", Journal of Physical Chemistry C, 117, pp. 9819-9825

U. Khalilov, G. Pourtois, A. Bogaerts, Adrianus C van Duin and E. C. Neyts, 2013, "Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires", Nanoscale, 5, pp. 719-725

A. L. Kaledin, Adrianus C van Duin, J. Musaev and C. Hill, 2013, "Parameterization of reactive force field: Dynamics of the [Nb6O19H x](8–x)–Lindqvist polyoxoanion in bulk water", Journal of Physical Chemistry A, 117, (32), pp. 6967-6974

I. Jacobs, Adrianus C van Duin, A. W. Klej, M. Kuil, D. M. Tooke, A. L. Spek and J. H. Reek, 2013, "Conformational studies of template-assisted self-assembled molecular capsules and the use of their rhodium complexes in hydroformylation reactions", Catalysis Science and Technology, 3, pp. 1955-1963

H. Yang, X. Huang, W. Liang, M. Raju, Adrianus C van Duin and S. Zhang, 2013, "Self-weakening in lithiated graphene electrodes", Chemical Physics Letters, 563, pp. 58-62

T. P. Senftle, R. J. Meyer, M. J. Janik and Adrianus C van Duin, 2013, "Development of a ReaxFF potential for Pd/O and application to palladium oxide formation", Journal of Chemical Physics, 139, pp. 044109-1 - 044109-15

O. Verners, Y. K. Shin and Adrianus C van Duin, 2013, "Molecular dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation", Journal of Applied Physics, 114, pp. 023501

M. F. Russo, D. Bedrov, S. Singhai and Adrianus C van Duin, 2013, "Combustion of 1, 5-dinitrobiuret (DNB) in the presence of nitric acid using Reaxff molecular dynamics simulations", Journal of Physical Chemistry A, 117, pp. 9216-9223

Adrianus C van Duin, O. Verners and Y. K. Shin, 2013, "Reactive force fields: Concepts of ReaxFF and applications to high-energy materials", International Journal of Energetic Materials and Chemical Propulsion, 12, pp. 95-118

H. Yang, X. Huang, W. Liang, M. Raju, M. Terrones, V. H. Crespi, Adrianus C van Duin and S. Zhang, 2013, "Lithiation induced fracture modes in defective carbon nanotubes", Applied Physics Letters, 103, pp. 153901

H. Larsson, B. Hartke and Adrianus C van Duin, 2013, "Global optimization of parameters in the reactive force field ReaxFF for SiOH", Journal of Computational Chemistry, 34, pp. 2178-2189

A. Gouissem, Adrianus C van Duin and P. Sharma, 2013, "A reactive force field for zirconium and hafnium di-boride", Computational Materials Science, 70, pp. 171-177

E. C. Neyts, Adrianus C van Duin and A. Bogaerts, 2013, "Formation of single layer graphene on nickel under far from equilibrium high flux conditions", Nanoscale, 5, pp. 7250-7255

K. Joshi, S. Raman and Adrianus C van Duin, 2013, "Connectivity-based parallel replica dynamics for chemically reactive systems: From femtoseconds to microseconds", Journal of Physical Chemistry Letters, 4, pp. 3792-3797

V. S. Bryantsev, V. Giordani, W. Walker, J. Uddin, Adrianus C van Duin, G. V. Chase and D. Addison, 2013, "Investigation of fluorinated amides for solid-electrolyte interphase stabilization in Li-O2", Journal of Physical Chemistry C, 117, pp. 11977-11988

S.-Y. Kim and Adrianus C van Duin, 2013, "Simulation of titanium metal/titanium dioxide etching with chlorine and hydrogen chloride gases using the ReaxFF reactive force field", Journal of Physical Chemistry A, 117, pp. 5655-5663

S. Monti, A. Corozzi, P. Fristrup, K. Joshi, Y. K. Shin, P. Oelschlager, Adrianus C van Duin and V. Barone, 2013, "Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field", Phys. Chem. Chem. Phys., 15, pp. 15062-15077

F. Fan, H. Yang, Adrianus C van Duin, M. Raju, S. Zhang and T. Zhu, 2013, "Mechanical properties of amorphous LixSi alloys: A reactive force field study", Modelling and Simulation in Materials Science and Engineering, 21, pp. 074002

D.-C. Yue, T.-B. Ma, Y.-Z. Hu, J. Yeon, Adrianus C van Duin, H. Wang and J.-B. Luo, 2013, "Tribochemistry of phosphoric acid sheared between quartz surfaces: A reactive molecular dynamics study", Journal of Physical Chemistry C, 117, pp. 25604-25614

L. Huang, M. Seredych, T. Bandosz, Adrianus C van Duin, X. Lu and K. E. Gubbins, 2013, "Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal", Journal of Chemical Physics, 139, pp. 194707

M. Yusupov, E. C. Neyts, P. Simon, G. R. Berdiyorov, R. Snoeckx, Adrianus C van Duin and A. Bogaerts, 2013, "Behavior of reactive oxygen species in a liquid layer of interest for plasma medicine", Journal of Physics D: Applied Physics, 47, pp. 025205-1 - 025205-9

K. Joshi and Adrianus C van Duin, 2013, "Molecular dynamics study on the influence of additives on the high temperature structural and acidic properties of ZSM-5 zeolite", Energy and Fuels, pp. 25

M. Raju, K. Fichthorn and Adrianus C van Duin, 2013, "Study of reactions at the water/titanium oxide interface using the ReaxFF reactive force field", Journal of Physical Chemistry C, 117, pp. 10558-10572

J. Van der Paal, S. Aernouts, Adrianus C van Duin, E. C. Neyts and A. Bogaerts, 2013, "Interaction of O and OH radicals with a simple model system for lipids in the skin barrier: A reactive molecular dynamics investigation for plasma medicine", Journal of Physics D: Applied Physics, 46, pp. pp. 395201

C. H. Lee, C. Zou, Adrianus C van Duin and X. Zheng, 2013, "Mechanism study of peel-and-stick process for fabricating flexible/transparent thin-film electronic devices", Scientific Reports, 3, (2917)

S. Poovathingal, T. E. Schwartzentruber, S. G. Srinivasan and Adrianus C van Duin, 2013, "Molecular dynamics simulation of highly oriented pyrolytic graphite oxidation by hyperthermal molecular beam", Journal of Physical Chemistry, (117), pp. 2692-2703

S.-Y. Kim, Adrianus C van Duin and J. D. Kubicki, 2012, "Simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl-, methanol and formic acid using a reactive force field", Journal of Materials Research, 28, pp. 513-520

H. Manzano, S. Meoini, Adrianus C van Duin, F. Marinelli, F.-J. Ulm and R. Pellenq, 2012, "Development of a ReaxFF reactive force field for calcium oxide and calcium ion interactions with water", Langmuir, 28, pp. 4187-4197

H. Manzano, F.-J. Ulm, Adrianus C van Duin, R. Pellenq, F. Marinelli and S. Moeni, 2012, "Water polarization and dissociation in confined nanopores: Mechanism, dipole distribution, and impact on the substrate properties", Journal of the American Chemical Society, 134, pp. 2208-2215

H. M. Aktulga, A. Y. Grama, S. A. Pandit and Adrianus C van Duin, 2012, "Reactive molecular dynamics: Numerical methods and algorithmic techniques", SIAM Journal on Scientific Computing, 34, pp. C1-C23

A. K. Bharati, A. M. Kamat and Adrianus C van Duin, 2012, "Study of effect of strain on the thermal conductivity of Zinc Oxide using the ReaxFF reactive force field", Computational and Theoretical Chemistry, 987, pp. 71-76

M. C. Pitman and Adrianus C van Duin, 2012, "Dynamics of confined reactive water in smectite clay–zeolite composites", Journal of the American Chemical Society, 134, pp. 3042-3053

X. Huang, Adrianus C van Duin and S. Zhang, 2012, "Chemomechanics origins of crack kinking in graphene", Physical Review B, 85, pp. 195453/1-195453/6

S. Keten, C.-C. Chou, Adrianus C van Duin and M. J. Buehler, 2012, "Tunable nanomechanics of protein disulphide bond begets weakening in reducing and stabilization in oxidizing chemical microenvironments", Journal of the Mechanical Behavior of Biomedical Materials, 5, pp. 32-40

F. Castro-Marcano, A. M. Kamat, M. F. Russo, Adrianus C van Duin and J. P. Mathews, 2012, "Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field", Combustion and Flame, 159, pp. 1272-1285

Y. K. Shin, T.-R. Shan, T. Liang, M. J. Noordhoek, S. B. Sinnot, Adrianus C van Duin and S. R. Phillpot, 2012, "Variable charge many-body interatomic potentials", MRS review, 37, pp. 504-512

C. Zou, Adrianus C van Duin and D. Sorescu, 2012, "Theoretical investigation of hydrogen adsorption and dissociation on iron and iron carbide surfaces using the ReaxFF reactive force field method", Topics in Catalysis, 55, pp. 391-401

L. Huang, K. Joshi, Adrianus C van Duin and K. E. Gubbins, 2012, "ReaxFF molecular dynamics simulation of thermal stability of Cu3(BTC)2 metal-organic framework", Physical Chemistry Chemical Physics, 14, pp. 11327-11332

S. Kumar, K. L. Joshi, Adrianus C van Duin and M. A. Haque, 2012, "Can amorphization take place in nanoscale interconnects?", Nanotechnology, 23, pp. 095701

B. Jeon, C. Ko, Adrianus C van Duin and S. Ramanathan, 2012, "Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations", Surface Science, 606, pp. 516-522

A. Vasenkov, D. Newsome, D. Sengupta, O. Verners, M. F. Russo, R. Zaharieva and Adrianus C van Duin, 2012, "Reactive molecular dynamics study of Mo-based alloys under high-pressure, high-temperature conditions", Journal of Applied Physics, 112, pp. 013511

E. C. Neyts, Adrianus C van Duin and A. Bogaerts, 2012, "Insights in the plasma assisted growth of carbon nanotubes through atomic scale simulations: Effect of electric field", Journal of the American Chemical Society, 134, pp. 1256-1260

Y. K. Shin, H. Kwak, C. Zou, A. Vasenkov and Adrianus C van Duin, 2012, "Development of ReaxFF force field for Fe/Al/Ni alloys and the atomistic MD simulations of diffusion and surface segregation", Journal of Physical Chemistry ASAP

W. Somers, A. Bogaerts, Adrianus C van Duin and E. C. Neyts, 2012, "Plasma species interacting with nickel surfaces: Towards an atomic scale understanding of plasma-catalysis", Journal of Physical Chemistry C, 116, pp. 21856-21863

C. Zou and Adrianus C van Duin, 2012, "ReaxFF application to iron-based Fischer Tropsch-catalysis", Journal of Materials, 64, pp. 1426-1437

M. Yusupov, U. Khalilov, E. C. Neyts, R. Snoeckx, Adrianus C van Duin and A. Bogaerts, 2012, "Atomic scale simulations of plasma species interacting with bacteria cell walls", New Journal of Physics, 14, pp. 093043

K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta and Adrianus C van Duin, 2012, "Mechanochemistry of nanobubble collapse near silica in water", Applied Physics Letters, 101, pp. 073108/1-073108/4

D. Newsome, D. Sengupta, H. Foroutan, M. F. Russo and Adrianus C van Duin, 2012, "Oxidation of silicon carbide by O2 and H2O: A ReaxFF reactive molecular dynamics study: Part I", Journal of Physical Chemistry, 116, pp. 16111-16121

S. Monti, Adrianus C van Duin, S.-Y. Kim and V. Barone, 2012, "Exploration of the conformational and reactive dynamics of glycine and diglycine on TiO2: Computational investigations in the gas phase and in solution", Journal of Physical Chemistry, 116, pp. 5141-5150

U. Khalilov, G. Pourtois, Adrianus C van Duin and E. C. Neyts, 2012, "Self-limiting oxidation in small diameter Si nanowires", Chemistry of Materials, 24, pp. 2141-2147

U. Khalilov, Adrianus C van Duin, G. Pourtois and E. C. Neyts, 2012, "On the c-Si/a-SiO2 Interface in hyperthermal Si oxidation at room temperature", Journal of Physical Chemistry C, 116, pp. 21856-21863

U. Khalilov, E. C. Neyts, G. Portois and Adrianus C van Duin, 2012, "Hyperthermal oxidation of Si(100)2x1 surfaces: Effect of growth temperature", Journal of Physical Chemistry, 116, pp. 8649-8656

B. Jeon, S. Sankaranarayanan, Adrianus C van Duin and S. Ramanathan, 2012, "Reactive molecular dynamics study of chloride ion interaction with copper oxide surfaces in aqueous media", ACS Applied Materials and Interfaces, 4, pp. 1225-1232

P. O. Hubin, D. Jacquemin, L. Leherte, J.-M. Andre, Adrianus C van Duin and D. P. Vercauteren, 2012, "Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction", Theoretical Chemistry Accounts, 131, pp. 1-11

R. dos Santos, D. Galvao, P. Autreto, S. Legoas, S. G. Srinivasan and Adrianus C van Duin, 2012, "Graphene to fluorographene and fluorographane: A theoretical study", Nanotechnology, 24, pp. 035706

D. Bedrov, G. Smith and Adrianus C van Duin, 2012, "Reactions of singly-reduced ethylene carbonate in lithium battery electrolytes: A molecular dynamics simulation study using the ReaxFF", Journal of Physical Chemistry A, 116, pp. 2978-2985

O. Assowe, O. Politano, V. Vignal, P. Arnoux, B. Diawara, O. Verners and Adrianus C van Duin, 2012, "Reactive molecular dynamics simulation of the initial oxidation stages of Ni (111) in pure water: Effect of an applied electric field", Journal of Physical Chemistry, 116, pp. 11796-11805

O. Rahaman, Adrianus C van Duin, W. A. Goddard III and D. J. Doren, 2011, "Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization", Journal of Physical Chemistry B, 115, pp. 249-261

D. Raymand, Adrianus C van Duin, W. A. Goddard, K. Hermansson and D. Spangberg, 2011, "Hydroxylation structure and proton transfer reactivity at the zinc oxide-water interface", Journal of Physical Chemistry C, 115, pp. 8573-8579

S.-P. Han, A. Strachan, Adrianus C van Duin and W. A. Goddard, 2011, "Thermal decomposition of condense-phase nitromethane from molecular dynamics using ReaxFF reactive dynamics", Journal of Physical Chemistry B, 115, pp. 6534-6540

S. Agrawalla and Adrianus C van Duin, 2011, "Development and application of a ReaxFF reactive force field for hydrogen combustion", Journal of Physical Chemistry A, 115, pp. 960-972

J. P. Mathews, Adrianus C van Duin and A. Chaffee, 2011, "The utility of coal molecular models", Fuel Processing Technology, 92, pp. 718-728

M. Russo and Adrianus C van Duin, 2011, "Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering", Nuclear Inst. and Methods in Physics Research B, 269, pp. 1549-1554

M. Russo, R. Li, M. Mench and Adrianus C van Duin, 2011, "Molecular dynamic simulation of aluminum-water reactions using the ReaxFF reactive force field", International Journal of Hydrogen Energy, 36, pp. 5828-5835

E. Goken, K. Joshi, M. Russo, Adrianus C van Duin and A. W. Castleman, 2011, "The effect of formic acid addition on water cluster stability and structure", Journal of Physical Chemistry A, 115, pp. 4657-4664

E. C. Neyts, U. Khalilov, G. Portois and Adrianus C van Duin, 2011, "Hyperthermal oxygen interacting with silicon surfaces: Adsorption, implantation and damage creation", Journal of Physical Chemistry C, 115, pp. 4818-4823

B. Jeon, S. Sankaranarayanan, Adrianus C van Duin and S. Ramanathan, 2011, "Influence of surface orientation and defects on early stage oxidation and ultrathin oxide growth on pure copper", Philosophical Magazine, 91, pp. 4073-4088

N. Rom, S. V. Zybin, Adrianus C van Duin, W. A. Goddard, Y. Zeiri, G. Katz and R. Kosloff, 2011, "Change of mechanism in the decomposition of hot dense liquid nitromethane as a function of density: MD simulations based on REAXFF", Journal of Physical Chemistry A, 115, pp. 10181-10202

T. Pan and Adrianus C van Duin, 2011, "Passivation of steel surface: An atomistic modeling approach aided with X-ray analyses", Materials Letters, 65, pp. 3223-3226

H.-J. Qian, Adrianus C van Duin, K. Morokuma and S. Irle, 2011, "Reactive molecular dynamics simulation of fullerene combustion synthesis: ReaxFF vs DFTB potentials", Journal of Chemical Theory and Computation, 7, pp. 2040-2048

S. G. Srinivasan and Adrianus C van Duin, 2011, "A molecular dynamics based study of the collisions of hyperthermal atomic oxygen with graphene using the ReaxFF reactive force field", Journal of Physical Chemistry A, 115, pp. 13269-13280

T. T. Jarvi, Adrianus C van Duin, K. Nordlund and W. A. Goddard, 2011, "Development of interatomic ReaxFF potentials for Au-S-C-H systems", Journal of Physical Chemistry A, 115, pp. 10315-22

B. Jeon, S. Sankaranarayanan, Adrianus C van Duin and S. Ramanathan, 2011, "Atomistic insights into aqueous corrosion of copper", Journal of Chemical Physics, 134, pp. 234706-1-234706-9

P. E. Kennedy, B. J. Garrison, M. F. Russo and Adrianus C van Duin, 2011, "Strategies for modeling diverse chemical reactions in molecular dynamics simulations of cluster bombardment", Surface and Interface Analysis, 43, pp. 126-128

U. Khalilov, E. C. Neyts, G. Portois and Adrianus C van Duin, 2011, "Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature?", Journal of Physical Chemistry C, 115, pp. 24839-24848

S. P. Kim, Adrianus C van Duin and V. B. Shenoy, 2011, "Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study", Journal of Power Sources, 196, pp. 8590-8597

R. Kumar, Z. Li, Adrianus C van Duin and D. Levin, 2011, "Molecular dynamics studies to understand the mechanism of heat accommodation in homogeneous condensing flow of carbon dioxide", Journal of Chemical Physics, 135, pp. 064503

E. C. Neyts, Adrianus C van Duin and A. Bogaerts, 2011, "Changing chirality during SWNT growth: A reactive molecular dynamics study", Journal of the American Chemical Society, 133, pp. 17225-17231

R. M. Abolfath, Adrianus C van Duin, P. Biswas and T. Brabec, 2011, "Reactive molecular dynamics study on the first steps of DNA-damage by free hydroxyl radicals", Journal of Physical Chemistry A

J. D. Gale, P. Ratieri and Adrianus C van Duin, 2011, "A reactive force field for aqueous-calcium carbonate systems", Phys. Chem. Chem. Phys., 13, pp. 16666-16679

S S Han, T H Yu, B V Merinov, Adrianus C van Duin, R Yazami and W A Goddard, 2010, "Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations", Chemistry of Materials, 22, pp. 2142-2154

M R LaBrosse, K J Johnson, Adrianus C van Duin and W A Goddard, 2010, "Development of Transferable Reactive Force Field for Cobalt", Journal of Physical Chemistry, 114, pp. 5855-5861

J Lahiri, A Mayernick, S Morrow, B Koel, Adrianus C van Duin, M Janik and M Batzill, 2010, "Modification of Active Sites on YSZ(111) by Yttria Segregation", Journal of Physical Chemistry C, 114, pp. 5990-5996

J E Mueller, Adrianus C van Duin and W A Goddard III, 2010, "Application of the ReaxFF Reactive Force Field to the Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition", Journal of Physical Chemistry C, 114, pp. 5675-5685

C F Sanz-Navarro, P O Åstrand, D Chen, M Rønning, Adrianus C van Duin and W A Goddard, 2010, "Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers", Journal of Physical Chemistry C, 114, pp. 3522-3530

O Rahaman, Adrianus C van Duin, V Bryantsev, J Mueller, S Solares, W A Goddard and D Doren, 2010, "Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride", Journal of Physical Chemistry A,, 114, pp. 3556-3568

H P Chen, R K Kalia, E Kaxiras, G Lu, A Nakano, K Nomura, Adrianus C van Duin and P Vashishta, 2010, "Embrittlement of metal by solute segregation-induced amorphization", Phys.Rev.Letters, 104, pp. 155502/1-155502/4

L Zhang, S V Zybin, Adrianus C van Duin and W A Goddard, 2010, "Modeling high rate impact sensitivity of perfect RDX and HMX crystals by reaxFF reactive dynamics", J. Energ. Mater., 28, pp. 92-127

S V Zybin, W A Goddard III, P Xu, Adrianus C van Duin and A P Thompson, 2010, "Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations", Appl. Phys. Lett., 96, pp. 081918/1-081918/3

Adrianus C van Duin, V S Bryantsev, M S Diallo, W A Goddard, O Rahaman, D J Doren, D Raymand and K Hermansson, 2010, "Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases", Journal of Physical Chemistry A, 114, pp. 9507-9514

J Quenneville, R S Taylor and Adrianus C van Duin, 2010, "Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces", Journal of Physical Chemistry C, 114, pp. 18894-18902

E C Neyts, Y Shibuta, Adrianus C van Duin and A Bogaerts, 2010, "Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics-Force Biased Monte Carlo Simulations", ACS Nano 4, pp. 6665-6672

J E Mueller, Adrianus C van Duin and W A Goddard, 2010, "Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111)", J. Phys. Chem. C, 114, pp. 20028-20041

A M Kamat, Adrianus C van Duin and A Yakovlev, 2010, "Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field", Journal of Physical Chemistry A, 114, pp. 12561-12572

K Joshi, Adrianus C van Duin and T Jacob, 2010, "Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces", Journal of Materials Chemistry, 20, pp. 10431-10437

S S Han, S H Choi and Adrianus C van Duin, 2010, "Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field", Chem. Commun. (Cambridge, U. K.), 46, pp. 5713-5715

W A Goddard III, J E Mueller, K Chenoweth and Adrianus C van Duin, 2010, "ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst", Catal. Today, 157, pp. 71-76

J C Fogarty, H M Aktulga, A Y Grama, Adrianus C van Duin and S A Pandit, 2010, "A reactive molecular dynamics simulation of the silica-water interface", J. Chem. Phys., 132, pp. 174704/1-174704/10

M Vedadi, A Choubey, K Nomura, R K Kalia, A Nakano, P Vashistah and Adrianus C van Duin, 2010, "Structure and Dynamics of Shock-Induced Nanobubble Collapse in Water", Physical Review Letters, 105, pp. 014503/1-014503/4

D. Raymand, Adrianus C van Duin, D. Spangberg and K. Hermansson, 2010, "Water adsorption on stepped ZnO surfaces from MD simulation", Surface Science, 604, pp. 741-752

J. Ojwang, S. Chaudhuri, Adrianus C van Duin, G.-J. Kramer, R. A. van Santen, Y. A. Chabal, J.-F. Veyan and W. A. Goddard, 2010, "Multiscale modelling of Interaction of Alane Clusters on Al(111) surfaces: A Reactive Force Field and Infrared Absorption Spectroscopy Approach", Journal of Chemistry and Physics, 132, pp. 084509/1-084509/10

A. Mayernick, Adrianus C van Duin and M. Janik, 2010, "A reactive force-field (ReaxFF) Monte Carlo study of surface enrichment and step structure on yttria-stabilized zirconia", Surface Science, 604, pp. 1438-1444

M. Weismiller, Adrianus C van Duin, J. G. Lee and R. Yetter, 2010, "ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion", Journal of Physical Chemistry A, 114, pp. 5485-5492

H.-P. Chen, R. K. Kalia, E. Kaxiras, G. Lu, A. Nakano, K. Nomura, Adrianus C van Duin and P. Vashista, 2010, "Embrittlement of metal by solute segregation-induced amorphization", Phys.Rev.Letters, 104, pp. 155502/1-155502/4

J. E. Mueller, Adrianus C van Duin and W. A. Goddard III, 2010, "Application of the ReaxFF reactive force field to reactive dynamics of hydrocarbon chemisorption and decomposition", Journal of Physical Chemistry C, 114, pp. 5675-5685

C. F. Sanz-Navarro, P. O. Astrand, D. Chen, M. Ronning, Adrianus C van Duin and W. A. Goddard, 2010, "Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers", Journal of Physical Chemistry C, 114, pp. 3522-3530

L. Zhang, S. V. Zybin, Adrianus C van Duin and W. A. Goddard, 2010, "Modeling high rate impact sensitivity of perfect RDX and HMX crystals by reaxFF reactive dynamics", J. Energ. Mater., 28, pp. 92-127

Adrianus C van Duin, V. S. Bryantsev, M. S. Diallo, W. A. Goddard, O. Rahaman, D. J. Doren, D. Raymand and K. Hermansson, 2010, "Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases", Journal of Physical Chemistry A, 114, pp. 9507-9514

J. Quenneville, R. S. Taylor and Adrianus C van Duin, 2010, "Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces.", Journal of Physical Chemistry C, 114, pp. 18894-18902

E. C. Neyts, Y. Shibuta, Adrianus C van Duin and A. Bogaerts, 2010, "Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics-Force Biased Monte Carlo Simulations", ACS Nano, 4, pp. 6665-6672

A. M. Kamat, Adrianus C van Duin and A. Yakovlev, 2010, "Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field", Journal of Physical Chemistry A, 114, pp. 12561-12572

K. Joshi, Adrianus C van Duin and T. Jacob, 2010, "Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces", Journal of Materials Chemistry, 20, pp. 10431-10437

J. C. Fogarty, H. M. Aktulga, A. Y. Grama, Adrianus C van Duin and S. A. Pandit, 2010, "A reactive molecular dynamics simulation of the silica-water interface", J. Chem. Phys., 132, pp. 174704/1-174704/10

M. Vedadi, A. Choubey, K. Nomura, R. K. Kalia, A. Nakano, P. Vashista and Adrianus C van Duin, 2010, "Structure and Dynamics of Shock-Induced Nanobubble Collapse in Water", Physical Review Letters, 105, pp. 014503/1-014503/4

D Raymand, Adrianus C van Duin, D Spangberg and K Hermansson, 2010, "Water adsorption on stepped ZnO surfaces from MD simulation", Surface Science, 604, pp. 741-752

J Ojwang, S Chaudhuri, Adrianus C van Duin, G J Kramer, R A van Santen, Y A Chabal, J F Veyan and W A Goddard, 2010, "Multiscale modelling of Interaction of Alane Clusters on Al(111) surfaces: A Reactive Force Field and Infrared Absorption Spectroscopy Approach", Journal of Chemistry and Physics, 132, pp. 084509/1-084509/10

M Weismiller, Adrianus C van Duin, J G Lee and R Yetter, 2010, "ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion", Journal of Physical Chemistry A, 114, pp. 5485-5492

L Zhang, Adrianus C van Duin, S Zybin and W A Goddard, 2009, "Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field", Journal of Physical Chemistry A, 113, pp. 10770-10778

J Kua, C Rowena, K Daly, M Tomlin, Adrianus C van Duin and A L Rheingold, 2009, "Self-Assembly of SbCl3 and 1,4-dioxane: A Cubic Structure Connected by Very Weak Forces", Journal of Physical Chemistry A, 113

L Zhang, S Zybin, Adrianus C van Duin, S Dasgupta, W A Goddard and E Kober, 2009, "Carbon Cluster Formation during Thermal Decomposition of HMX and TATB High Explosives from ReaxFF Reactive Molecular Dynamics Simulations", Journal of Physical Chemistry A, 113, pp. 10619-10640

K Chenoweth, Adrianus C van Duin and W A Goddard, 2009, "The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOx Catalyst", Angewandte Chemie, International Edition, 48, pp. 7630-7634

J GO Ojwang, R van Santen, G Kramer, Adrianus C van Duin and W A Goddard, 2009, "Parameterization of a Reactive Force Field for Aluminium Hydrides", Journal of Chemistry and Physics, 131, pp. 044501

E Salmon, Adrianus C van Duin, F Lorant, P M Marquaire and W A Goddard, 2009, "Thermal Decomposition Process in Algaenan Race L. Part 2: Molecular Dynamics Simulations using the ReaxFF Reactive Force Field", Organic Geochemistry, 04, pp. 416-427

J Mueller, Adrianus C van Duin and W A Goddard, 2009, "Structures, Energetics, and Reaction Barriers for CHx bound to the Nickel (111) Surface", Journal of Physical Chemistry C, 113, pp. 20290-20306

D Jiang, Adrianus C van Duin, W A Goddard III and S Dai, 2009, "Simulating the Initial Stage of Phenolic-resin Carbonization via the Reactive Force Field", Journal of Physical Chemistry A, 113, pp. 6891-6894

K. Chenoweth, Adrianus C van Duin, S. Dasgupta and W. A. Goddard III, 2009, "Initiation mechanisms and kinetics for pyrolysis and combustion of JP-10 hydrocarbon jet fuel", Journal of Physical Chemistry A, 113, pp. 1740-1746

N Ning, F Calvo, Adrianus C van Duin, D J Wales and H Vach, 2009, "Spontaneous Self-assembly of Silica Nanocages into Inorganic Framework Materials", Journal of Physical Chemistry C, 113, pp. 518-523

V Bryantsev, M Diallo, Adrianus C van Duin and W A Goddard, 2009, "Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters", Journal of Chemical Theory and Computation, 5, pp. 1016-1026

K Chenoweth, Adrianus C van Duin, S Dasgupta and W A Goddard III, 2009, "Initiation mechanisms and kinetics for pyrolysis and combustion of JP-10 hydrocarbon jet fuel", Journal of Physical Chemistry A, 113, pp. 1740-1746

D Raymand, T Edvinsson, D Spangberg, Adrianus C van Duin and K Hermansson, 2008, "Water adorption beyond monolayer coverage on ZnO surfaces and nanoclusters", 7044

W A Goddard, K Chenoweth, S Pudar, Adrianus C van Duin and M J Cheng, 2008, "Structures, mechanisms and kinetics of selective ammoxidation and oxidation of propane over Multi-metal oxide catalysts", Topics in Catalysis, 50, pp. 2-18

J GO Ojwang, R van Santen, G J Kramer, Adrianus C van Duin and W A Goddard III, 2008, "Predictions on Melting, Crystallization and Local Atomic Arrangements of Aluminium Clusters using a Reactive Force Field", Journal of Chemistry and Physics, 129, pp. 244506

K Chenoweth, Adrianus C van Duin and W A Goddard, 2008, "A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation", J. Phys. Chem. A, 112, pp. 1040-1053

C F Sanz-Navarro, P F Astrand, D Chen, M Ronning, Adrianus C van Duin, J E Mueller and W A Goddard, 2008, "Molecular dynamics simulations of carbon-supported Ni-clusters using the Reax reactive force field", Journal of Physical Chemistry C, 112, pp. 12663-12668

Adrianus C van Duin, B Merinov and W A Goddard, 2008, "The ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia", Journal of Physical Chemistry A, 112, pp. 3133-3140

Adrianus C van Duin, B Merinov, S S Han, C Dorso and W A Goddard, 2008, "ReaxFF Reactive Force Field Study of Grain and Grain Boundary Proton Diffusion in Y-doped BaZrO3", Journal of Physical Chemistry, 112, pp. 11414-11422

C F Sanz-Navarro, P Astrand, D Chen, M Ronning, Adrianus C van Duin, T Jacob and W A Goddard III, 2008, "Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets", Journal of Physical Chemistry A, 122, pp. 1392-1402

D Raymand, Adrianus C van Duin, M Baudin and K Hermannson, 2008, "A reactive force field (ReaxFF) for Zinc Oxide", Surface Science, 602, pp. 1020-1031

R Zhu, F Janetzko, Y Zhang, Adrianus C van Duin, W A Goddard and D R Salahub, 2008, "Characterization of the Active Site of Yeast RNA Polymerase II by DFT and ReaxFF Calculations", Theoretical Chemical Accounts, 120, pp. 479-489

J GO Ojwang, R van Santen, G J Kramer, Adrianus C van Duin and W A Goddard, 2008, "Modeling the sorption dynamics of NaH using a reactive force field", J. Chem. Phys, 128, pp. 164714

A Nakano, R K Kalia, K Nomura, A Sharma, P Vashista, F Shimojo, Adrianus C van Duin, W A Goddard, R Biswas, D Srivastava and L H Yang, 2008, "De Novo Ultrascale Atomistic Simulations on high-end parallel supercomputers", International Journal for High Performance Computing Applications, 22, pp. 113-128

V S Bryantsev, M S Diallo, Adrianus C van Duin and W A Goddard, 2008, "The hydration of copper(II): new insights from density functional theory and the COSMO solvation model", Journal of Physical Chemistry A, 112, pp. 9104-9112

K Chenoweth, Adrianus C van Duin, P Persson, M J Cheng, J Oxgaard and W A Goddard, 2008, "Development and application of a ReaxFF reactive force field for oxidative dehydrogenation on vanadium oxide catalysts", J. Phys. Chem. C, 112, pp. 14645-14654

Adrianus C van Duin, B. Merinov and W. A. Goddard, 2008, "The ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia", Journal of Physical Chemistry A, 112, pp. 3133-3140

A Mayernick, Adrianus C van Duin and M Janik, , "A ReaxFF Reactive Monte Carlo Study of Surface Enrichment and Step Structure on Yttria-Stabilized Zirconia", Surface Science, 604, pp. 1438-1444

E Salmon, Adrianus C van Duin, F Lorant, P F Marquaire and W A Goddard, , "Early Maturation Processes in Coal. Part 2: Reactive Dynamics Simulations using the ReaxFF Reactive Force Field on Morwell Brown Coal Structures", Organic Geochemistry, 40, pp. 1195-2009

M. R. Weismiller, C. Junkermeier, M. Russo, M. Salazar, D. Bedrov and Adrianus C van Duin, , "ReaxFF molecular dynamics simulations of intermediate species in dicyanamide anion and nitric acid hypergolic combustion", Modelling and Simulation in Materials Science and Engineering, 23

Conference Proceedings

A Bharati and Adrianus C van Duin, 2010, "Analysis of thermal transport in zinc oxide nanowires using molecular-dynamics simulations with the Reaxff reactive force-field"

A. Bharati and Adrianus C van Duin, 2010, "Analysis of thermal transport in zinc oxide nanowires using molecular-dynamics simulations with the Reaxff reactive force-field", Proceedings of the International Heat Transfer Conference

Other

Prashik S. Gaikwad, Kunal Mondal, Yun Kyung Shin, Adrianus C van Duin and Gorakh Pawar, 2023, "Enhancing the Faradaic efficiency of solid oxide electrolysis cells: progress and perspective", npj Computational Materials, 9, (1)

Peter Ozaveshe Oviroh, Tien Chien Jen, Jianwei Ren and Adrianus C van Duin, 2023, "Towards the realisation of high permi-selective MoS2 membrane for water desalination", npj Clean Water, 6, (1)

Qian Mao, Muye Feng, Xi Zhuo Jiang, Yihua Ren, Kai H. Luo and Adrianus C van Duin, 2023, "Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems", Progress in Energy and Combustion Science, 97

Adrianus C van Duin, 2009, "Reactive force fields: concepts of ReaxFF"

• February 2012 - January 2022, "MSME Collaborative Research Alliance," (Sponsor: Utah, University of).

• October 2017 - September 2022, "Institute for UltraStrong Composites by Computational Design (USCOMP)," (Sponsor: NASA).

• Faculty Scholar Medal, Penn State, April 2017 - April 2017

• Penn State Engineering Alumni Society Outstanding Research Award, PSEAS, April 2012

• University Research Fellowship, British Royal Society, August 2000 - August 2002

• Marie Curie Fellowship, European Union, October 1999 - October 2000

• Fellow of the American Physical Society, American Physical Society, October 2023

Service to Penn State:

• Committee Work, Co-Chairperson, Research Computing & CyberInfrastructire Advisory Council, RCCI, Research Computing & CyberInfrastructire Advisory Council, August 2017

• Participation in Development/Fundraising Activities, Director, Director of the Materials Computation Center, Materials Research Institute, August 2015

Service to External Organizations: