Journal Articles

Shankar C.V. Ram, Shyam Deo, Pengfei Zhan, Michael J Janik and Janna K Maranas, 2024, "High molecular weight crystalline PEO6-based polymer electrolytes for lithium-ion conduction—Effect of cellulose nanowhiskers", Journal of Polymer Science, 62, (11), pp. 2288-2300

Vishal Jindal, Mohammed K.R. Aldahdooh, Enrique Daniel Gomez, Michael J Janik and Scott T Milner, 2024, "Tight-binding model predicts exciton energetics and structure for photovoltaic molecules", Physical Chemistry Chemical Physics, 26, (21), pp. 15472-15483

Naveen Agrawal, Andrew Jark Wong, Sharad Maheshwari and Michael J Janik, 2024, "An efficient approach to compartmentalize double layer effects on kinetics of interfacial proton-electron transfer reactions", Journal of Catalysis, 430

Shankar C.V. Ram, Shyam Deo, Pengfei Zhan, Michael J Janik and Janna K Maranas, 2024, "High molecular weight crystalline PEO6-based polymer electrolytes for lithium-ion conduction—Effect of cellulose nanowhiskers", Journal of Polymer Science

Vishal Jindal, Michael J Janik and Scott T Milner, 2024, "Tight-binding model describes frontier orbitals of non-fullerene acceptors", Molecular Systems Design and Engineering

Bolton Tran, Yuxing Zhou, Michael J Janik and Scott T Milner, 2023, "Negative Dielectric Constant of Water at a Metal Interface", Physical Review Letters, 131, (24)

Karthik Arunagiri, Andrew Jark Wong, Luis Briceno-Mena, Hania Mohamed Elsayed, José A. Romagnoli, Michael J Janik and Christopher Arges, 2023, "Deconvoluting charge-transfer, mass transfer, and ohmic resistances in phosphonic acid-sulfonic acid ionomer binders used in electrochemical hydrogen pumps", Energy and Environmental Science, 16, (12), pp. 5916-5932

Lars Ostervold, Adam Smerigan, Matthew J. Liu, Leah R. Filardi, Fernando D. Vila, Jorge E. Perez-Aguilar, Jiyun Hong, William A. Tarpeh, Adam S. Hoffman, Lauren Greenlee, Ezra Clark, Michael J Janik and Simon R. Bare, 2023, "Cation Incorporation into Copper Oxide Lattice at Highly Oxidizing Potentials", ACS Applied Materials and Interfaces, 15, (40), pp. 47025-47036

Nathanael C. Ramos, Marc Manyé Ibáñez, Rupali Mittal, Michael J Janik and Adam Holewinski, 2023, "Combining Renewable Electricity and Renewable Carbon: Understanding Reaction Mechanisms of Biomass-Derived Furanic Compounds for Design of Catalytic Nanomaterials", Accounts of Chemical Research, 56, (19), pp. 2631-2641

Haoran He, Griffin A. Canning, Angela Nguyen, Anish Dasgupta, Randall J. Meyer, Robert M Rioux and Michael J Janik, 2023, "Active-site isolation in intermetallics enables precise identification of elementary reaction kinetics during olefin hydrogenation", Nature Catalysis, 6, (7), pp. 596-605

Lars Ostervold, Raheleh Daneshpour, Madelyn Facchinei, Bolton Tran, Maxwell Wetherington, Konstantinos Alexopoulos, Lauren Greenlee and Michael J Janik, 2023, "Identifying the Local Atomic Environment of the “Cu³⁺” State in Alkaline Electrochemical Systems", ACS Applied Materials and Interfaces, 15, (23), pp. 27878-27892

Andrew Jark Wong, Joshua Lee Miller, Brandon Perdue and Michael J Janik, 2023, "Investigating the electrocatalytic reduction of 2,4,6-tri-nitro-toluene (TNT) using density functional theory methods", Green Chemistry, 25, (13), pp. 5097-5112

Ritesh Uppuluri, Sooyeon Hwang, Sharad Maheshwari, Pengwei Zhao, Jennifer Gray, Alyssa S. Rosas, Hemant P Yennawar, Xiaobin Fan, Michael J Janik and Thomas E Mallouk, 2023, "Stabilization of Dinuclear Rhodium and Iridium Clusters on Layered Titanate and Niobate Supports", Inorganic Chemistry

Sharad Maheshwari, Yawei Li and Michael J Janik, 2022, "The Fe2O3 (0001) Surface Under Electroreduction Conditions: A DFT Study of L-Cysteine Adsorption", JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, (6)

Rushi Gong, Shun-Li Shang, Hui Sun, Michael J Janik and Zi-Kui Liu, 2022, "Thermodynamic modeling of the Pd-Zn system with uncertainty quantification and its implication to tailor catalysts", CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 79

Hengzhou Liu, Naveen Agrawal, Arna Ganguly, Yifu Chen, Jungkuk Lee, Jiaqi Yu, Wenyu Huang, Mark Mba Wright, Michael J Janik and Wenzhen Li, 2022, "Ultra-low voltage bipolar hydrogen production from biomass-derived aldehydes and water in membrane-less electrolyzers", ENERGY & ENVIRONMENTAL SCIENCE, 15, (10), pp. 4175-4189

Kairui Liu, Bolortuya Badamdorj, Fan Yang, Michael J Janik and Markus Antonietti, 2022, "Water acting as a catalytic promoter for electron-proton transfer in the Pt single atom catalyzed environmental reduction reactions", APPLIED CATALYSIS B-ENVIRONMENTAL, 316

Anish Dasgupta, Haoran He, Rushi Gong, Shun-Li Shang, Eric K. Zimmerer, Randall J. Meyer, Zi-Kui Liu, Michael J Janik and Robert M Rioux, 2022, "Atomic control of active-site ensembles in ordered alloys to enhance hydrogenation selectivity", NATURE CHEMISTRY

Cuiting Yang, Guang Miao, Eric Sarbacker, Haoran He, Lei Dong, Bowen Wu, Guoqing Li, Michael J Janik and Jing Xiao, 2022, "Ultra-deep desulfurization of mercaptan by cyclic selective adsorption-reactive regeneration at room temperature", AICHE JOURNAL

Joseph C. Hasse, Naveen Agrawal, Michael J Janik and Adam Holewinski, 2022, "ATR-SEIRAS Investigation of the Electro-oxidation Mechanism of Biomass-Derived C(5)Furanics on Platinum Electrodes", JOURNAL OF PHYSICAL CHEMISTRY C, 126, (16), pp. 7054-7065

Cuiting Yang, Bowen Wu, Zewei Liu, Guang Miao, Qibin Xia, Zhong Li, Michael J Janik, Guoqing Li and Jing Xiao, 2022, "Catalytic adsorptive desulfurization of mercaptan, sulfide and disulfide using bifunctional Ti-based adsorbent for ultra-clean oil", CHINESE JOURNAL OF CHEMICAL ENGINEERING, 42, pp. 25-34

Vincent J. Ovalle, Yu-Shen Hsu, Naveen Agrawal, Michael J Janik and Matthias M. Waegele, 2022, "Correlating hydration free energy and specific adsorption of alkali metal cations during CO2 electroreduction on Au", NATURE CATALYSIS, 5, (7), pp. 624-632

Andrew Jark-Wah Wong, Joshua Lee Miller and Michael J Janik, 2022, "Elementary mechanism for the electrocatalytic reduction of nitrobenzene on late-transition-metal surfaces from density functional theory", CHEM CATALYSIS, 2, (6), pp. 1362-1379

Linxi Wang, Shyam Deo, Ahana Mukhopadhyay, Pantelis, Nicholas A., II, Michael J Janik and Robert M Rioux, 2022, "Emergent Behavior in Oxidation Catalysis over Single-Atom Pd on a Reducible CeO2 Support via Mixed Redox Cycles", ACS CATALYSIS, 12, (20), pp. 12927-12941

Kairui Liu, Guangjin Hou, Pan Gao, Xuezhong Nie, Shi Bai, Michael J Janik and Zhihua Zhang, 2022, "Evolution of multiple spillover hydrogen species on anatase titanium dioxide", CELL REPORTS PHYSICAL SCIENCE, 3, (12)

Jeremy Hu, Eun Mi Kim, Michael J Janik and Konstantinos Alexopoulos, 2022, "Hydrogen Activation and Spillover on Anatase TiO2-Supported Ag Single-Atom Catalysts", JOURNAL OF PHYSICAL CHEMISTRY C, 126, (17), pp. 7482-7491

Bolton Tran, Yusheng Cai, Michael J Janik and Scott T Milner, 2022, "Hydrogen Bond Thermodynamics in Aqueous Acid Solutions: A Combined DFT and Classical Force-Field Approach", JOURNAL OF PHYSICAL CHEMISTRY A

Bolton Tran, Scott T Milner and Michael J Janik, 2022, "Kinetics of Acid-Catalyzed Dehydration of Alcohols in Mixed Solvent Modeled by Multiscale DFT/MD", ACS CATALYSIS

Haozhi Wang, Xiaowa Nie, Yuan Liu, Michael J Janik, Xiaopeng Han, Yida Deng, Wenbin Hu, Chunshan Song and Xinwen Guo, 2022, "Mechanistic Insight into Hydrocarbon Synthesis via CO2 Hydrogenation on chi-Fe5C2 Catalysts", ACS APPLIED MATERIALS & INTERFACES, 14, (33)

Jay Thakkar, Winters Kexi Guo, Michael J Janik and Xueyi Zhang, 2022, "Selective adsorption of butenes over butanes on isoreticular Ni-IRMOF-74-I and Ni-IRMOF-74-II", RSC ADVANCES, 12, (32), pp. 20599-20602

Yang Guo, Haoran He, Xu Liu, Zhifeng Chen, Robert M Rioux, Michael J Janik and Phillip Savage, 2021, "Ring-opening and hydrodenitrogenation of indole under hydrothermal conditions over Ni, Pt, Ru, and Ni-Ru bimetallic catalysts", CHEMICAL ENGINEERING JOURNAL, 406

Kairui Liu, Bolortuya Badamdorj, Fan Yang, Michael J Janik and Markus Antonietti, 2021, "Accelerated Anti-Markovnikov Alkene Hydrosilylation with Humic-Acid-Supported Electron-Deficient Platinum Single Atoms", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60, (45), pp. 24220-24226

Spencer W. Wallace, Ian T. McCrum and Michael J Janik, 2021, "Ammonia electro-oxidation mechanism on the platinum (100) surface", CATALYSIS TODAY, 371, pp. 50-57

Haoran He, Randall J. Meyer, Robert M Rioux and Michael J Janik, 2021, "Catalyst Design for Selective Hydrogenation of Benzene to Cyclohexene through Density Functional Theory and Microkinetic Modeling", ACS CATALYSIS, 11, (19), pp. 11831-11842

Lin Li, Xiaowa Nie, Yonggang Chen, Michael J Janik, Chunshan Song and Xinwen Guo, 2021, "Computational Insights into the Hydrodeoxygenation of Phenolic Compounds over Pt-Fe Catalysts", JOURNAL OF PHYSICAL CHEMISTRY C, 125, (26), pp. 14239-14252

Xiaowa Nie, Wenjia Wan, Zeshi Zhang, Yonggang Chen, Michael J Janik, Chunshan Song and Xinwen Guo, 2021, "Mechanistic Insight into the Hydrodeoxygenation of Hydroquinone over Au/a-TiO2 Catalyst", JOURNAL OF PHYSICAL CHEMISTRY C, 125, (12), pp. 6660-6672

Shyam Deo and Michael J Janik, 2021, "Predicting an optimal oxide/metal catalytic interface for hydrodeoxygenation chemistry of biomass derivatives", CATALYSIS SCIENCE & TECHNOLOGY, 11, (16), pp. 5606-5618

Kishore Ramineni, Kairui Liu, Cheng Zhang, Xuke Chen, Guangjin Hou, Pan Gao, Ravi Balaga, Mahender Reddy Marri, Peifang Yan, Xian Guan, Zhi Xia, Michael J Janik and Zhihua Zhang, 2021, "Synchronized C-H Activations at Proximate Dinuclear Pd2+ Sites on Silicotungstate for Oxidative C-C Coupling", ACS CATALYSIS, 11, (6), pp. 3455-3465

A G Oshchepkov, G Braesch, G Rostamikia, A Bonnefont, Michael J Janik, M Chatenet and E R Savinova, 2021, "Insights into the Borohydride Electrooxidation Reaction on Metallic Nickel from operando FTIRS, on-line DEMS and DFT", Electrochimica Acta, 389

Yuzong Liu, Ying Wu, Wanwen Liang, Junjie Peng, Zhong Li, Haihui Wang, Michael J Janik and Jing Xiao, 2020, "Bimetallic ions regulate pore size and chemistry of zeolites for selective adsorption of ethylene from ethane", CHEMICAL ENGINEERING SCIENCE, 220

Jing Zhang, Shyam Deo, Michael J Janik and J. Will Medlin, 2020, "Control of Molecular Bonding Strength on Metal Catalysts with Organic Monolayers for CO2 Reduction", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, (11), pp. 5184-5193

Alex M. Roman, Naveen Agrawal, Joseph C. Hasse, Michael J Janik, J. Will Medlin and Adam Holewinski, 2020, "Electro-oxidation of furfural on gold is limited by furoate self-assembly", JOURNAL OF CATALYSIS, 391, pp. 327-335

Zhenshu Wang, Aaron Garg, Linxi Wang, Haoran He, Anish Dasgupta, Daniela Zanchet, Michael J Janik, Robert M Rioux and Yuriy Roman-Leshkov, 2020, "Enhancement of Alkyne Semi-Hydrogenation Selectivity by Electronic Modification of Platinum", ACS CATALYSIS, 10, (12), pp. 6763-6770

Xiang Li, Charuni M. Gunathunge, Naveen Agrawal, Hansel Montalvo-Castro, Jing Jin, Michael J Janik and Matthias M. Waegele, 2020, "Impact of Alkali Metal Cations and Iron Impurities on the Evolution of Hydrogen on Cu Electrodes in Alkaline Electrolytes", JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, (10)

Huahua Fan, Xiaowa Nie, Haozhi Wang, Michael J Janik, Chunshan Song and Xinwen Guo, 2020, "Mechanistic understanding of ethane dehydrogenation and aromatization over Zn/ZSM-5: effects of Zn modification and CO2 co-reactant", CATALYSIS SCIENCE & TECHNOLOGY, 10, (24), pp. 8359-8373

Joel H. Bombile, Shreya Shetty, Michael J Janik and Scott T Milner, 2020, "Polaron hopping barriers and rates in semiconducting polymers", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, (7), pp. 4032-4042

Prithvi Tipirneni, Vishal Jindal, Michael J Janik and Scott T Milner, 2020, "Tight binding models accurately predict band structures for copolymer semiconductors", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, (35), pp. 19659-19671

Xiaowa Nie, Haozhi Wang, Zhiming Liang, Zhenzi Yu, Jiajin Zhang, Michael J Janik, Xinwen Guo and Chunshan Song, 2019, "Comparative computational study of CO2 dissociation and hydrogenation over Fe-M (M = Pd, Ni, Co) bimetallic catalysts: The effect of surface metal content", JOURNAL OF CO2 UTILIZATION, 29, pp. 179-195

Haoran He, Anish Dasgupta, Robert M Rioux, Randall J. Meyer and Michael J Janik, 2019, "Competitive Hydrogenation between Linear Alkenes and Aromatics on Close-Packed Late Transition Metal Surfaces", JOURNAL OF PHYSICAL CHEMISTRY C, 123, (13), pp. 8370-8378

Yifan Sun, Albert J. Darling, Yawei Li, Kazunori Fujisawa, Cameron F. Holder, He Liu, Michael J Janik, Mauricio Terrones Maldonado and Raymond Schaak, 2019, "Defect-mediated selective hydrogenation of nitroarenes on nanostructured WS2", CHEMICAL SCIENCE, 10, (44), pp. 10310-10317

Li Gong, Naveen Agrawal, Alex Roman, Adam Holewinski and Michael J Janik, 2019, "Density functional theory study of furfural electrochemical oxidation on the Pt (111) surface", JOURNAL OF CATALYSIS, 373, pp. 322-335

Gholamreza Rostamikia, Sharad Maheshwari and Michael J Janik, 2019, "Elementary kinetics of nitrogen electroreduction to ammonia on late transition metals", CATALYSIS SCIENCE & TECHNOLOGY, 9, (1), pp. 174-181

Joel H. Bombile, Michael J Janik and Scott T Milner, 2019, "Energetics of exciton binding and dissociation in polythiophenes: a tight binding approach", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, (22), pp. 11999-12011

Lesli O. Mark, Naveen Agrawal, Alex M. Roman, Adam Holewinski, Michael J Janik and J. Will Medlin, 2019, "Insight into the Oxidation Mechanism of Furanic Compounds on Pt(111)", ACS CATALYSIS, 9, (12), pp. 11360-11370

Xiaowa Nie, Xianxuan Ren, Xiaojing Ji, Yonggang Chen, Michael J Janik, Xinwen Guo and Chunshan Song, 2019, "Mechanistic Insight into Propylene Epoxidation with H2O2 over Titanium Silicalite-1: Effects of Zeolite Confinement and Solvent", JOURNAL OF PHYSICAL CHEMISTRY B, 123, (34), pp. 7410-7423

Alexandr G. Oshchepkov, Guillaume Braesch, Salem Ould-Amara, Gholamreza Rostamikia, Gael Maranzana, Antoine Bonnefont, Vasiliki Papaefthimiou, Michael J Janik, Marian Chatenet and Elena R. Savinova, 2019, "Nickel Metal Nanoparticles as Anode Electrocatalysts for Highly Efficient Direct Borohydride Fuel Cells", ACS CATALYSIS, 9, (9), pp. 8520-8528

Changyi Jiang, Monica Roy Akkullu, Bo Li, Jose C. Davila, Michael J Janik and Kerry M. Dooley, 2019, "Rapid screening of ternary rare-earth - Transition metal catalysts for dry reforming of methane and characterization of final structures", JOURNAL OF CATALYSIS, 377, pp. 332-342

Shyam Deo, Will Medlin, Eranda Nikolla and Michael J Janik, 2019, "Reaction paths for hydrodeoxygenation of furfuryl alcohol at TiO2/Pd interfaces", JOURNAL OF CATALYSIS, 377, pp. 28-40

Yuanyuan Cong, Ian T. McCrum, Xueqiang Gao, Yang Lv, Shu Miao, Zhigang Shao, Baolian Yi, Hongmei Yu, Michael J Janik and Yujiang Song, 2019, "Uniform Pd0.33Ir0.67 nanoparticles supported on nitrogen-doped carbon with remarkable activity toward the alkaline hydrogen oxidation reaction", JOURNAL OF MATERIALS CHEMISTRY A, 7, (7), pp. 3161-3169

W Zhang, Joel Bombile, A Weisen, R Xie, Ralph Colby, Michael J Janik, Scott T Milner and Enrique Daniel Gomez, 2019, "Thermal fluctuations lead to cumulative disorder and enhance charge transport in conjugated polymers", Macromolecular Rapid Communications, 40, pp. 1900134

Sharad Maheshwari, Gholamreza Rostamikia and Michael J Janik, 2018, "Elementary kinetics of nitrogen electroreduction on Fe surfaces", Journal of Chemical Physics, 150, pp. 041708

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

Ian McCrum, Michael A Hickner and Michael J Janik, 2018, "Quaternary ammonium cation specific adsorption on platinum electrodes: a combined experimental and density functional theory study", Journal of the Electrochemical Society, 165, pp. F114-F121

Jonayat, A. S. M., Alan Kramer, Luca Bignardi, Paolo Lacovig, Silvano Lizzit, van Duin, Adri C. T., Matthias Batzill and Michael J Janik, 2018, "A first-principles study of stability of surface confined mixed metal oxides with corundum structure (Fe2O3, Cr2O3, V2O3)", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, (10), pp. 7073-7081

Dunfeng Gao, Ian T. McCrum, Shyam Deo, Yong-Wook Choi, Fabian Scholten, Weiming Wan, Jingguang G. Chen, Michael J Janik and Beatriz Roldan Cuenya, 2018, "Activity and Selectivity Control in CO2 Electroreduction to Multicarbon Products over CuOx Catalysts via Electrolyte Design", ACS CATALYSIS, 8, (11), pp. 10012-10020

Wenjia Wan, Xiaowa Nie, Michael J Janik, Chunshan Song and Xinwen Guo, 2018, "Adsorption, Dissociation, and Spillover of Hydrogen over Au/TiO2 Catalysts: The Effects of Cluster Size and Metal-Support Interaction from DFT", JOURNAL OF PHYSICAL CHEMISTRY C, 122, (31), pp. 17895-17916

Tao Liang, Andrew C. Antony, Sneha A. Akhade, Michael J Janik and Susan Sinnott, 2018, "Applied Potentials in Variable-Charge Reactive Force Fields for Electrochemical Systems", JOURNAL OF PHYSICAL CHEMISTRY A, 122, (2), pp. 631-638

Yang Qiu, Le Xin, Yawei Li, Ian T. McCrum, Fangmin Guo, Tao Ma, Yang Ren, Qi Liu, Lin Zhou, Shuang Gu, Michael J Janik and Wenzhen Li, 2018, "BCC-Phased PdCu Alloy as a Highly Active Electrocatalyst for Hydrogen Oxidation in Alkaline Electrolytes", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, (48), pp. 16580-16588

Ian T. McCrum, Xiaoting Chen, Kathleen A. Schwarz, Michael J Janik, Koper and Marc T. M., 2018, "Effect of Step Density and Orientation on the Apparent pH Dependence of Hydrogen and Hydroxide Adsorption on Stepped Platinum Surfaces", JOURNAL OF PHYSICAL CHEMISTRY C, 122, (29), pp. 16756-16764

Gaurav Kumar, Luke Tibbitts, Jaclyn Newell, Basu Panthi, Ahana Mukhopadhyay, Robert M Rioux, Christopher J. Pursell, Michael J Janik and Bert D. Chandler, 2018, "Evaluating differences in the active-site electronics of supported Au nanoparticle catalysts using Hammett and DFT studies", NATURE CHEMISTRY, 10, (3), pp. 268-274

Charuni M. Gunathunge, Vincent J. Ovalle, Yawei Li, Michael J Janik and Matthias M. Waegele, 2018, "Existence of an Electrochemically Inert CO Population on Cu Electrodes in Alkaline pH", ACS CATALYSIS, 8, (8), pp. 7507-7516

Nolan J. O'Connor, Jonayat, A. S. M., Michael J Janik and Thomas P. Senftle, 2018, "Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning", NATURE CATALYSIS, 1, (7), pp. 531-539

Li Gong, Yang Mu and Michael J Janik, 2018, "Mechanistic roles of catalyst surface coating in nitrobenzene selective reduction: A first-principles study", APPLIED CATALYSIS B-ENVIRONMENTAL, 236, pp. 509-517

Xiaowa Nie, Xiao Jiang, Haozhi Wang, Wenjia Luo, Michael J Janik, Yonggang Chen, Xinwen Guo and Chunshan Song, 2018, "Mechanistic Understanding of Alloy Effect and Water Promotion for Pd-Cu Bimetallic Catalysts in CO2 Hydrogenation to Methanol", ACS CATALYSIS, 8, (6), pp. 4873-4892

Gaurav Kumar, Eranda Nikolla, Suljo Linic, J. Will Medlin and Michael J Janik, 2018, "Multicomponent Catalysts: Limitations and Prospects", ACS CATALYSIS, 8, (4), pp. 3202-3208

Michael J Janik, Ian T. McCrum, Koper and Marc T. M., 2018, "On the presence of surface bound hydroxyl species on polycrystalline Pt electrodes in the "hydrogen potential region" (0-0.4 V-RHE)", JOURNAL OF CATALYSIS, 367, pp. 332-337

Joel H. Bombile, Michael J Janik and Scott T Milner, 2018, "Polaron formation mechanisms in conjugated polymers", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, (1), pp. 317-331

Jonayat, A. S. M., Siqi Chen, van Duin, Adri C. T. and Michael J Janik, 2018, "Predicting Monolayer Oxide Stability over Low-Index Surfaces of TiO2 Polymorphs Using ab Initio Thermodynamics", LANGMUIR, 34, (39), pp. 11685-11694

Jaren Lee, Rui Li, Michael J Janik and Kerry M. Dooley, 2018, "Rare Earth/Transition Metal Oxides for Syngas Tar Reforming: A Model Compound Study", INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 57, (18), pp. 6131-6140

Wenhui Li, Anfeng Zhang, Xiao Jiang, Michael J Janik, Jieshan Qiu, Zhongmin Liu, Xinwen Guo and Chunshan Song, 2018, "The anti-sintering catalysts: Fe-Co-Zr polymetallic fibers for CO2 hydrogenation to C-2 = -C-4 = -rich hydrocarbons", JOURNAL OF CO2 UTILIZATION, 23, pp. 219-225

Gaurav Kumar, Van Cleve, Timothy, Jiyun Park, van Duin, Adri, J. Will Medlin and Michael J Janik, 2018, "Thermodynamics of Alkanethiol Self-Assembled Monolayer Assembly on Pd Surfaces", LANGMUIR, 34, (22), pp. 6346-6357

Sneha A. Akhade, Robert M. Nidzyn, Gholamreza Rostamikia and Michael J Janik, 2018, "Using Bronsted-Evans-Polanyi relations to predict electrode potential-dependent activation energies", CATALYSIS TODAY, 312, pp. 82-91

Sneha A. Akhade, Nicole J. Bernstein, Monica R. Esopi, Michael J. Regula and Michael J Janik, 2017, "A simple method to approximate electrode potential-dependent activation energies using density functional theory", CATALYSIS TODAY, 288, pp. 63-73

Jonayat, A. S. M., van Duin, Adri C. T. and Michael J Janik, 2017, "Ab initio Thermodynamic Investigation of Monolayer Stability of Multicomponent Metal Oxides: MxOy/ZnO(0001) and MxOy/TiO2(110) (M = Pd, Ru, Ni, Pt, Au, Zn)", JOURNAL OF PHYSICAL CHEMISTRY C, 121, (39), pp. 21439-21448

Xiaoting Chen, Ian T. McCrum, Kathleen A. Schwarz, Michael J Janik, Koper and Marc T. M., 2017, "Co-adsorption of Cations as the Cause of the Apparent pH Dependence of Hydrogen Adsorption on a Stepped Platinum Single-Crystal Electrode", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 56, (47), pp. 15025-15029

Ian T. McCrum and Michael J Janik, 2017, "Deconvoluting Cyclic Voltammograms To Accurately Calculate Pt Electrochemically Active Surface Area", JOURNAL OF PHYSICAL CHEMISTRY C, 121, (11), pp. 6237-6245

Charles S. Spanjers, Anish Dasgupta, Melanie Kirkham, Blake A. Burger, Gaurav Kumar, Michael J Janik and Robert M Rioux, 2017, "Determination of Bulk and Surface Atomic Arrangement in Ni-Zn gamma-Brass Phase at Different Ni to Zn Ratios", CHEMISTRY OF MATERIALS, 29, (2), pp. 504-512

Gholamreza Rostamikia, Romesh J. Patel, Irene Merino-Jimenez, Michael A Hickner and Michael J Janik, 2017, "Electrocatalyst Design for Direct Borohydride Oxidation Guided by First Principles", JOURNAL OF PHYSICAL CHEMISTRY C, 121, (5), pp. 2872-2881

Lei Luo, Anfeng Zhang, Michael J Janik, Keyan Li, Chunshan Song and Xinwen Guo, 2017, "Facile fabrication of ordered mesoporous graphitic carbon nitride for RhB photocatalytic degradation", APPLIED SURFACE SCIENCE, 396, pp. 78-84

Keyan Li, Yongqin Zhao, Michael J Janik, Chunshan Song and Xinwen Guo, 2017, "Facile preparation of magnetic mesoporous Fe3O4/C/Cu composites as high performance Fenton-like catalysts", APPLIED SURFACE SCIENCE, 396, pp. 1383-1392

Ian T. McCrum, Michael A Hickner and Michael J Janik, 2017, "First-Principles Calculation of Pt Surface Energies in an Electrochemical Environment: Thermodynamic Driving Forces for Surface Faceting and Nanoparticle Reconstruction", LANGMUIR, 33, (28), pp. 7043-7052

Charles S. Spanjers, Pascal Guillo, T. Don Tilley, Michael J Janik and Robert M Rioux, 2017, "Identification of Second Shell Coordination in Transition Metal Species Using Theoretical XANES: Example of Ti -O-(C, Si, Ge) Complexes", JOURNAL OF PHYSICAL CHEMISTRY A, 121, (1), pp. 162-167

Lei Luo, Anfeng Zhang, Michael J Janik, Keyan Li, Chunshan Song and Xinwen Guo, 2017, "Inorganic salt-assisted fabrication of graphitic carbon nitride with enhanced photocatalytic degradation of Rhodamine B", MATERIALS LETTERS, 188, pp. 130-133

Xiaowa Nie, Haozhi Wang, Michael J Janik, Yonggang Chen, Xinwen Guo and Chunshan Song, 2017, "Mechanistic Insight into C-C Coupling over Fe-Cu Bimetallic Catalysts in CO2 Hydrogenation", JOURNAL OF PHYSICAL CHEMISTRY C, 121, (24), pp. 13164-13174

Thomas P. Senftle, van Duin, Adri C. T. and Michael J Janik, 2017, "Methane Activation at the Pd/CeO2 Interface", ACS CATALYSIS, 7, (1), pp. 327-332

Robert Parette, Robert McCrindle, Katherine S. McMahon, Valerie J. Watson, Michael J Janik, Darrell Velegol, Frank Dorman and Wendy N. Pearson, 2017, "Modeling the formation of 2,3,7,8-tetrachlorodibenzo-p-dioxin in the historical manufacture of 2,4,5-trichlorophenol", ENVIRONMENTAL FORENSICS, 18, (4), pp. 307-317

A. C. Antony, S. A. Akhade, Zhaohua Lu, T. Liang, Michael J Janik, S. R. Phillpot and Susan Sinnott, 2017, "Charge optimized many body (COMB) potentials for Pt and Au", JOURNAL OF PHYSICS-CONDENSED MATTER, 29, (22)

A C Antony, Tao Liang, A Akhade, Michael J Janik, R Phillpot and S B Sinnott, 2016, "Effect of surface chemistry on water interaction with Cu(111)", 32, pp. 8061-8070

I T McCrum and Michael J Janik, 2016, "First principles simulations of cyclic voltammograms on stepped Pt(553) and Pt(533) electrode surfaces", 3, pp. 1609-1617

G Kumar, C H Lien, Michael J Janik and W Medlin, 2016, "Catalyst Site Selection via Control over Non-Covalent Interactions in Self-Assembled Monolayers", 6, pp. 5086-5094

J H Bombile, Michael J Janik and Scott T Milner, 2016, "Tight Binding Model of Conformational Disorder Effects on the Optical Absorption Spectrum of Polythiophenes", 18, pp. 12521-12533

S A Akhade, I T McCrum and Michael J Janik, 2016, "The impact of specifically adsorbed ions on the copper-catalyzed electroreduction of CO2", 163, pp. F477-F484

G Kumar, S L J. Lau, M D Krcha and Michael J Janik, 2016, "Correlation of methane activation and oxide catalyst reducibility and its implications for oxidative coupling", 6, pp. 1812-1821

T P Senftle, S Hong, M Islam, Y Zhang, Y K Shin, C Junkermeier, R Engel-Herbert, Michael J Janik, M Aktulga, T Verstaelen, A Grama and Adrianus C van Duin, 2016, "The ReaxFF Reactive Force-field: Development, Applications, and Future Directions", 2, pp. 15011

L Luo, A Zhang, Michael J Janik, C Song and X Guo, 2016, "Mesoporous graphitic carbon nitride functionalized iron oxides for promoting phenol oxidation activity", 6, pp. 91960-91967

L Luo, A Zhang, Michael J Janik, C Song and X Guo, 2016, "Facile fabrication of metal-free urchin-like g-C3N4 with superior photocatalytic activity", 6, pp. 94496-94501

X Nie, H Wang, Michael J Janik, X Guo and C Song, 2016, "Computational investigation of Fe-Cu bimetallic catalysts for CO2 hydrogenation", 120, pp. 9364-9373

S. A. Akhade, W. Luo, X. Nie, A. Asthagiri and Michael J Janik, 2016, "Theoretical insight on reactivity trends in CO2 electroreduction across transition metals", 6, pp. 1042-1053

W. Luo, X. Nie, Michael J Janik and A. Asthagiri, 2016, "Facet Dependence of CO2 Reduction Paths on Cu Electrodes", 6, pp. 219-229

I. T. McCrum and Michael J Janik, 2016, "pH and Alkali Cation Effects on the Pt Cyclic Voltammogram Explained Using Density Functional Theory", 120, pp. 457-471

M. E. Strayer, T. P. Senftle, J. P. Winterstein, N. M. Vargas-Barbosa, R. Sharma, Robert M Rioux, Michael J Janik and Thomas E Mallouk, 2015, "Charge transfer stabilization of late transition metal oxide nanoparticles on a layered niobate support", Journal of the American Chemical Society, 137, pp. 16216-16224

T. P. Senftle, Adrianus C van Duin and Michael J Janik, 2015, "The Role of Site Stability in Methane Activation on PdxCe1-xOd Surfaces", ACS Catalysis, 5, pp. 6187-6199

D. J. Chadderdon, L. Xin, J. Qi, B, Brady, J. A. Miller, K. Sun, Michael J Janik and W Li, 2015, "Selective Electrocatalytic Oxidation of 1,2-Propanediol in Continuous-Flow Alkaline Anion-Exchange Membrane Reactors: Combined Electrokinetic and DFT studies", ACS Catalysis, 5, pp. 6926-6936

S. Sitamraju, J. Xiao, Michael J Janik and Chunshan Song, 2015, "Active Sites on Ti-Ce Mixed Metal Oxides for Reactive Adsorption of Thiophene and Its Derivatives: A DFT Study", Journal of Physical Chemistry C, 119, pp. 5903-5913

Matthew D Krcha and Michael J Janik, 2015, "Catalytic Propane Reforming Mechanism over Mn-Doped CeO2 (111)", Surface Science, 640, pp. 119-126

L. Li, Michael J Janik, X. Nie, Chunshan Song and X. Guo, 2015, "Mechanism of 4-MBP Methylation with Methanol over H-ZSM-5 Zeolite", Acta Physico-Chimica Sinica, 31, pp. 56-66

I. T. McCrum, S. Akhade and Michael J Janik, 2015, "Electrochemical specific adsorption of halides on Cu 111, 100, and 211: A Density Functional Theory study", Electrochimica Acta, 173, pp. 302-309

Hao Kuang, Michael J Janik and Enrique Daniel Gomez, 2015, "Sharp interfaces in conjugated block copolymers can suppress intermolecular charge recombination", Journal of Polymer Science, Part B: Polymer Physics, 53, pp. 1224-1230

M. D. Krcha, K. M. Dooley and Michael J Janik, 2015, "Alkane Reforming on Partially Sulfided CeO¬2 (1 1 1) Surfaces", Journal of Catalysis, 330, pp. 167-176

J. Xiao, S. Sitamraju, Y. Chen, S. Wantanabe, M Fujii, Michael J Janik and C. Song, 2015, "Air-promoted Adsorptive Desulfurization of Diesel Fuel over Ti-Ce Mixed Metal Oxides", AIChE Journal, 61, pp. 631-639

R. Addou, T. P. Senftle, N. O'Connor, Michael J 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

T. P. Senftle, Michael J Janik and A. C. T. van Duin, 2014, "A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations", Journal of Physical Chemistry C, 118, (9), pp. 4967-4981

M. D. Krcha and Michael J Janik, 2014, "Catalytic propane reforming mechanism over Zr-doped CeO2 (111)", Catalysis Science & Technology, 4, (9), pp. 3278-3289

M. D. Krcha and Michael J Janik, 2014, "Challenges in the Use of Density Functional Theory to Examine Catalysis by M-Doped Ceria Surfaces", International Journal of Quantum Chemistry, 114, (1), pp. 8-13

Jing Xiao, S. Sitamraju and Michael J Janik, 2014, "CO2 Adsorption Thermodynamics over N-Substituted/Grafted Graphanes: A DFT Study", Langmuir, 30, (7), pp. 1837-1844

N. J. Bernstein, S. A. Akhade and Michael J Janik, 2014, "Density functional theory study of carbon dioxide electrochemical reduction on the Fe(100) surface", Physical Chemistry Chemical Physics, 16, (27), pp. 13708-13717

K. Lee, E. Lee, Chunshan Song and Michael J Janik, 2014, "Density functional theory study of propane steam reforming on Rh-Ni bimetallic surface: Sulfur tolerance and scaling/Bronsted-Evans-Polanyi relations", Journal of Catalysis, 309, pp. 248-259

T. P. Senftle, Adrianus C van Duin and Michael J 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

L. M. Wu, S. Sitamraju, Jing Xiao, B. Liu, Z. Li, Michael J Janik and Chunshan Song, 2014, "Effect of liquid-phase O-3 oxidation of activated carbon on the adsorption of thiophene", Chemical Engineering Journal, 242, pp. 211-219

C. S. Spanjers, T. P. Senftle, Adrianus C van Duin, Michael J Janik, A. I. Frenkel and Robert M Rioux, 2014, "Illuminating surface atoms in nanoclusters by differential X-ray absorption spectroscopy", Physical Chemistry Chemical Physics, 16, (48), pp. 26528-26538

T. Liang, Y. T. Cheng, X. W. Nie, W. J. Luo, A. Asthagiri, Michael J Janik, E. Andrews, J. Flake and S. B. Sinnott, 2014, "Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 (1)over-bar 0) using charge optimized many body potentials", Catalysis Communications, 52, pp. 84-87

I. Merino-Jimenez, Michael J Janik, C. P. de Leon and F. C. Walsh, 2014, "Pd-Ir alloy as an anode material for borohydride oxidation", Journal of Power Sources, 269, pp. 498-508

S. A. Akhade, W. J. Luo, X. W. Nie, N. J. Bernstein, A. Asthagiri and Michael J Janik, 2014, "Poisoning effect of adsorbed CO during CO2 electroreduction on late transition metals", Physical Chemistry Chemical Physics, 16, (38), pp. 20429-20435

X. W. Nie, W. J. Luo, Michael J Janik and A. Asthagiri, 2014, "Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory", Journal of Catalysis, 312, pp. 108-122

X. W. Nie, G. L. Griffin, Michael J Janik and A. Asthagiri, 2014, "Surface phases of Cu2O(111) under CO2 electrochemical reduction conditions", Catalysis Communications, 52, pp. 88-91

J. J. Spivey, K. S. Krishna, Cssr Kumar, K. M. Dooley, J. C. Flake, L. H. Haber, Y. Xu, Michael J Janik, S. B. Sinnott, Y. T. Cheng, T. Liang, D. S. Sholl, T. A. Manz, U. Diebold, G. S. Parkinson, D. A. Bruce and P. de Jongh, 2014, "Synthesis, Characterization, and Computation of Catalysts at the Center for Atomic-Level Catalyst Design", Journal of Physical Chemistry C, 118, (35), pp. 20043-20069

C. S. Spanjers, J. T. Held, M. J. Jones, D. D. Stanley, R. S. Sim, Michael J Janik and Robert M Rioux, 2014, "Zinc inclusion to heterogeneous nickel catalysts reduces oligomerization during the semi-hydrogenation of acetylene", Journal of Catalysis, 316, pp. 164-173

J N Mills, I T McCrum and Michael J Janik, 2014, "Alkali cation specific adsorption onto fcc (111) transition metal electrodes", Physical Chemistry Chemical Physics, 16, pp. 13699-13707

L Li, M J Janik, X Nie, C Song and X Guo, 2013, "An ONIOM Study of Toluene Methylation with Dimethyl Carbonate and Methanol over H-ZSM-5 zeolite", Acta Physico-Chimica Sinica, 29, pp. 1467-1478

T P Senftle, R J Meyer, M J Janik and A CT van Duin, 2013, "Development of a ReaxFF Potential for Pd/O and Application to Palladium Oxide Formation", Journal of Chemical Physics, 139, pp. 44109

M D Krcha and M J Janik, 2013, "Examination of Oxygen Vacancy Formation in Mn-Doped CeO₂ (111) using DFT+U and the Hybrid Functional HSE06", Langmuir, 29, pp. 10120-10131

K Y Yeh, M J Janik and J K Maranas, 2013, "Molecular dynamics simulations of an electrified water/Pt(111) interface using point charge dissociative water", Electrochimica Acta, 101, pp. 308-325

M J Grisewood, N P Gifford, R J Pantazes, P C Cirino, M J Janik and Costas D Maranas, 2013, "OptZyme: Computational Enzyme Redesign Using Transition State Analogues", PLOS One, 8, pp. e75358

X Nie, M R Esopi, M J Janik and A Asthagiri, 2013, "Selectivity of CO₂ reduction on copper electrodes: The role of the kinetics of elementary steps", Angewandte Chemie International Edition, 52, pp. 2459-2462

K Y Yeh, N A Restaino, M R Esopi, J K Maranas and M J Janik, 2013, "The adsorption of bisulfate and sulfate anions over a Pt(111) electrode: A first principle study of adsorption configurations, vibrational frequencies and linear sweep voltammogram simulations", Catalysis Today, 202, pp. 20-35

H. S. Shiau, W. J. Liu, Ralph Colby and Michael J Janik, 2013, "Cluster-continuum quantum mechanical models to guide the choice of anions for Li+-conducting ionomers", Journal of Chemical Physics, 139, (20)

T. P. Senftle, R. J. Meyer, Michael J Janik, van Duin and A. C. T., 2013, "Development of a ReaxFF potential for Pd/O and application to palladium oxide formation", Journal of Chemical Physics, 139, (4)

M. D. Krcha and Michael J Janik, 2013, "Examination of Oxygen Vacancy Formation in Mn-Doped CeO2 (111) Using DFT plus U and the Hybrid Functional HSE06", Langmuir, 29, (32), pp. 10120-10131

H. W. Gao, S. Pishney and Michael J Janik, 2013, "First principles study on the adsorption of CO2 and H2O on the K2CO3 (001) surface", Surface Science, 609, pp. 140-146

K. Y. Yeh, Michael J Janik and Janna K Maranas, 2013, "Molecular dynamics simulations of an electrified water/Pt(111) interface using point charge dissociative water", Electrochimica Acta, 101, pp. 308-325

M. J. Grisewood, N. P. Gifford, R. J. Pantazes, Y. Li, Patrick C Cirino, Michael J Janik and Costas D Maranas, 2013, "OptZyme: Computational Enzyme Redesign Using Transition State Analogues", Plos One, 8, (10)

X. W. Nie, M. R. Esopi, Michael J Janik and A. Asthagiri, 2013, "Selectivity of CO2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps", Angewandte Chemie-International Edition, 52, (9), pp. 2459-2462

K. Y. Yeh, N. A. Restaino, M. R. Esopi, Janna K Maranas and Michael J Janik, 2013, "The adsorption of bisulfate and sulfate anions over a Pt(111) electrode: A first principle study of adsorption configurations, vibrational frequencies and linear sweep voltammogram simulations", Catalysis Today, 202, pp. 20-35

X. W. Nie, Michael J Janik, X. W. Guo and Chunshan Song, 2012, "A computational investigation of ring-shift isomerization of sym-octahydrophenanthrene to sym-octahydroanthracene catalyzed by acidic zeolites", Physical Chemistry Chemical Physics, 14, (48), pp. 16644-16653

Y. H. Duan, D. R. Luebke, H. W. Pennline, B. Y. Li, Michael J Janik and J. W. Halley, 2012, "Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium Carbonate Sesquihydrate, K2CO3 center dot 1.5H(2)O", Journal of Physical Chemistry C, 116, (27), pp. 14461-14470

K. Lee, Chunshan Song and Michael J Janik, 2012, "Ab Initio Thermodynamics Examination of Sulfur Species Present on Rh, Ni, and Binary Rh-Ni Surfaces under Steam Reforming Reaction Conditions", Langmuir, 28, (13), pp. 5660-5668

R. Li, M. D. Krcha, Michael J Janik, A. D. Roy and K. M. Dooley, 2012, "Ce-Mn Oxides for High-Temperature Gasifier Effluent Desulfurization", Energy & Fuels, 26, (11), pp. 6765-6776

J. H. Guo, Michael J Janik and Chunshan Song, 2012, "Density Functional Theory Study on the Role of Ceria Addition in TixCe1-xO2 Adsorbents for Thiophene Adsorption", Journal of Physical Chemistry C, 116, (5), pp. 3457-3466

M. D. Krcha, A. D. Mayernick and Michael J Janik, 2012, "Periodic trends of oxygen vacancy formation and C-H bond activation over transition metal-doped CeO2 (111) surfaces", Journal of Catalysis, 293, pp. 103-115

S. Sitamraju, Michael J Janik and Chunshan Song, 2012, "Selectivity of Adsorption of Thiophene and its Derivatives on Titania Anatase Surfaces: A Density Functional Theory Study", Topics in Catalysis, 55, (5-6), pp. 229-242

X. W. Nie, Michael J Janik, X. W. Guo and Chunshan Song, 2012, "Shape-Selective Methylation of 2-Methylnaphthalene with Methanol over H-ZSM-5 Zeolite: A Computational Study", Journal of Physical Chemistry C, 116, (6), pp. 4071-4082

X Nie, M J Janik, X Gu and, C Song , 2012, "A Computational Investigation of Ring-Shift Isomerization of sym-Octahydrophenanthrene into sym-Octahydroanthracene Catalyzed by Acidic Zeolites", Physical Chemistry Chemical Physics, 14, pp. 16644-16653

Y Duan, D R Luebke, H W Pennline, B Li, M J Janik and J W Halley, 2012, "Ab initio thermodynamic study of the CO₂ capture properties of potassium carbonate sesquihydrate K₂CO₃·1.5H₂O", Journal of Physical Chemistry C, 116, pp. 14461-14470

K Lee, C Song and M J Janik, 2012, "Ab Initio Thermodynamics Examination of Sulfur Species Present on Rh, Ni, and Binary Rh-Ni Surfaces under Steam Reforming Reaction Conditions", Langmuir, 28, pp. 5660-5668

R Li, M D Krcha, M J Janik, A D Roy and K M Dooley, 2012, "Ce-Mn Oxides for High-Temperature Gasifier Effluent Desulfurization", Energy & Fuels, 26, pp. 6765-6776

J Guo, C Song and M J Janik, 2012, "Density Functional Theory Study on the Role of Ceria Addition in Ti_xCe_1-xO₂ Adsorbents for Thiophene Adsorption", Journal of Physical Chemistry C, 116, pp. 3457-3466

W Liu, M J Janik and R H Colby, 2012, "First Principles Design of Ionomers for Facile Ion Transport", ACS Symposium Book Series, Polymers for Energy Storage and Delivery, Polyelectrolytes for Batteries and Fuel Cells, 1096, pp. 19-44

M D Krcha, A D Mayernick and M J Janik, 2012, "Periodic Trends of Oxygen Vacancy Formation and C-H Bond Activation over Transition Metal-Doped CeO₂ (111) Surfaces", Journal of Catalysis, 293, pp. 103-115

S Sitamraju, M J Janik and C Song, 2012, "Selectivity of Adsorption of Thiophene and its Derivatives on Titania Anatase Surfaces: A Density Functional Theory Study", Topics in Catalysis, 55, (5-6), pp. 229-242

X Nie, M J Janik, X Guo and C Song, 2012, "Shape-selective Methylation of 2-Methylnaphthalene with Methanol over H-ZSM-5 Zeolite: A Computational Study", Journal of Physical Chemistry C, 116, (6), pp. 4071-4082

G M Mullen and M J Janik, 2011, "A Density Functional Theory Study of Alkane-Alkoxide Hydride Transfer in Zeolites", ACS Catalysis, 1, pp. 105-115

I Shahidi Pour Savizi and M J Janik, 2011, "Acetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theory", Electrochimica Acta, 56, pp. 3996-4006

K Y Yeh and M J Janik, 2011, "Density Functional Theory-based Electrochemical Models for the Oxygen Reduction Reaction: Comparison of Modeling Approaches for Electric Field and Solvent Effects", Journal of Computational Chemistry, 32, pp. 3399-3408

A D Mayernick, R Li, K M Dooley and M J Janik, 2011, "Energetics and Mechanism for H₂S Adsorption by Ceria-Lanthanide Mixed Oxides: Implications for the Desulfurization of Biomass Gasifier Effluents", Journal of Physical Chemistry C, 115, pp. 24178-24188

G Rostamikia, A J Mendoza, M A Hickner and M J Janik, 2011, "First-principles based microkinetic modeling of borohydride oxidation on a Au(111) electrode", Journal of Power Sources, 196, pp. 9228-9237

J Guo, C Xie, K Lee, J T Miller, N Guo, M J Janik and C Song, 2011, "Improving the Carbon Resistance of Ni-Based Steam Reforming Catalyst by Alloying with Rh. A Computational Study Coupled with Reforming Experiments and EXAFS Characterization", ACS Catalysis, 1, pp. 574-582

A D Mayernick and M J Janik, 2011, "Methane Oxidation on Pd-Ceria: A DFT Study of the Mechanism over Pd_xCe_1-xO₂, Pd, and PdO", Journal of Catalysis, 278, pp. 16-25

X Nie, M J Janik, C Song, X Liu and X Guo, 2011, "Reaction Mechanism of tert-Butylation of Phenol with tert-Butyl Alcohol over H-Beta Zeolite: An ONIOM Study", Catalysis Today, 165, pp. 120-128

I. S. P. Savizi and Michael J Janik, 2011, "Acetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theory", Electrochimica Acta, 56, (11), pp. 3996-4006

G. M. Mullen and Michael J Janik, 2011, "Density Functional Theory Study of Alkane-Alkoxide Hydride Transfer in Zeolites", Acs Catalysis, 1, (2), pp. 105-115

K. Y. Yeh and Michael J Janik, 2011, "Density Functional Theory-Based Electrochemical Models for the Oxygen Reduction Reaction: Comparison of Modeling Approaches for Electric Field and Solvent Effects", Journal of Computational Chemistry, 32, (16), pp. 3399-3408

A. D. Mayernick, R. Li, K. M. Dooley and Michael J Janik, 2011, "Energetics and Mechanism for H2S Adsorption by Ceria-Lanthanide Mixed Oxides: Implications for the Desulfurization of Biomass Gasifier Effluents", Journal of Physical Chemistry C, 115, (49), pp. 24178-24188

G. Rostamikia, A. J. Mendoza, Michael A Hickner and Michael J Janik, 2011, "First-principles based microkinetic modeling of borohydride oxidation on a Au(111) electrode", Journal of Power Sources, 196, (22), pp. 9228-9237

J. H. Guo, C. Xie, K. T. Lee, N. Guo, J. T. Miller, Michael J Janik and Chunshan Song, 2011, "Improving the Carbon Resistance of Ni-Based Steam Reforming Catalyst by Alloying with Rh: A Computational Study Coupled with Reforming Experiments and EXAFS Characterization", Acs Catalysis, 1, (6), pp. 574-582

A. D. Mayernick and Michael J Janik, 2011, "Methane oxidation on Pd-Ceria: A DFT study of the mechanism over PdxCe1-xO2, Pd, and PdO", Journal of Catalysis, 278, (1), pp. 16-25

X. W. Nie, Michael J Janik, X. W. Guo, X. Liu and Chunshan Song, 2011, "Reaction mechanism of tert-butylation of phenol with tert-butyl alcohol over H-beta zeolite: An ONIOM study", Catalysis Today, 165, (1), pp. 120-128

A. D. Mayernick, M. Batzill, van Duin, A. C. T. and Michael J Janik, 2010, "A reactive force-field (ReaxFF) Monte Carlo study of surface enrichment and step structure on yttria-stabilized zirconia", Surface Science, 604, (17-18), pp. 1438-1444

K. Lee, Chunshan Song and Michael J Janik, 2010, "Density functional theory study of sulfur tolerance of CO adsorption and dissociation on Rh-Ni binary metals", Applied Catalysis a-General, 389, (1-2), pp. 122-130

J. H. Guo, S. Watanabe, Michael J Janik, Xiaoliang Ma and Chunshan Song, 2010, "Density functional theory study on adsorption of thiophene on TiO2 anatase (001) surfaces", Catalysis Today, 149, (1-2), pp. 218-223

G. Rostamikia and Michael J Janik, 2010, "Direct borohydride oxidation: mechanism determination and design of alloy catalysts guided by density functional theory", Energy & Environmental Science, 3, (9), pp. 1262-1274

G. Rostamikia and Michael J Janik, 2010, "First principles mechanistic study of borohydride oxidation over the Pt(111) surface", Electrochimica Acta, 55, (3), pp. 1175-1183

S. Liu, W. J. Liu, Y. Liu, J. H. Lin, X. Zhou, Michael J Janik, Ralph Colby and Qiming Zhang, 2010, "Influence of imidazolium-based ionic liquids on the performance of ionic polymer conductor network composite actuators", Polymer International, 59, (3), pp. 321-328

J. Lahiri, A. Mayernick, S. L. Morrow, B. E. Koel, van Duin, A. C. T., Michael J Janik and M. Batzill, 2010, "Modification of Active Sites on YSZ(111) by Yttria Segregation", Journal of Physical Chemistry C, 114, (13), pp. 5990-5996

H. E. Hoster, Michael J Janik, M. Neurock and R. J. Behm, 2010, "Pt promotion and spill-over processes during deposition and desorption of upd-H-ad and OHad on PtxRu1-x/Ru(0001) surface alloys", Physical Chemistry Chemical Physics, 12, (35), pp. 10388-10397

A D Mayernick, M Batzill, A van Duin and M J Janik, 2010, "A ReaxFF Reactive Monte Carlo Study of Surface Enrichment and Step Structure on Yttria-Stabilized Zirconia", Surface Science, 504, pp. 1438-1444

K Lee, C Song and M J Janik, 2010, "Density Functional Theory Study of Sulfur Tolerance of CO Adsorption and Dissociation on Rh-Ni Binary Metals", Applied Catalysis A: General, 389, pp. 122-130

J Guo, S Watanabe, M J Janik, X Ma and C Song, 2010, "Density Functional Theory Study on Adsorption of Thiophene on TiO₂ Anatase (001) Surfaces", Catalysis Today, 149, pp. 218-223

G Rostamikia and M J Janik, 2010, "Direct borohydride oxidation: mechanism determination and design of alloy catalysts guided by density functional theory", Energy & Environmental Science, 3, pp. 1262-1274

G Rostamikia and M J Janik, 2010, "First Principles Mechanistic Study of Borohydride Oxidation over the Pt(111) Surface", Electrochimica Acta, 55, pp. 1175-1183

S Liu, W Liu, Y Liu, J H Lin, X Zhou, M J Janik, R H Colby and Q Zhang, 2010, "Influence of imidazolium-based ionic liquids on the performance of ionic polymer conductor network composite actuators", Polymer International, 59, pp. 321-328

J Lahiri, A D Mayernick, S L Morrow, B E Koel, A CT van Duin, M J Janik and M Batzill, 2010, "Modification of active sites on YSZ(111) by yttria segregation", Journal of Physical Chemistry C, 114, pp. 5990-5996

A. D. Mayernick and Michael J Janik, 2009, "Ab initio thermodynamic evaluation of Pd atom interaction with CeO2 surfaces", Journal of Chemical Physics, 131, (8)

A. L. Barnette, D. B. Asay, Michael J Janik and Seong H Kim, 2009, "Adsorption Isotherm and Orientation of Alcohols on Hydrophilic SiO2 under Ambient Conditions", Journal of Physical Chemistry C, 113, (24), pp. 10632-10641

G. Rostamikia and Michael J Janik, 2009, "Borohydride Oxidation over Au(111): A First-Principles Mechanistic Study Relevant to Direct Borohydride Fuel Cells", Journal of the Electrochemical Society, 156, (1), pp. B86-B92

Michael J Janik, J. Macht, E. Iglesia and M. Neurock, 2009, "Correlating Acid Properties and Catalytic Function: A First-Principles Analysis of Alcohol Dehydration Pathways on Polyoxometalates", Journal of Physical Chemistry C, 113, (5), pp. 1872-1885

K. Y. Yeh, S. A. Wasileski and Michael J Janik, 2009, "Electronic structure models of oxygen adsorption at the solvated, electrified Pt(111) interface", Physical Chemistry Chemical Physics, 11, (43), pp. 10108-10117

A. L. Barnette, D. B. Asay, D. Kim, B. D. Guyer, H. Lim, Michael J Janik and Seong H Kim, 2009, "Experimental and Density Functional Theory Study of the Tribochemical Wear Behavior of SiO2 in Humid and Alcohol Vapor Environments", Langmuir, 25, (22), pp. 13052-13061

Michael J Janik, C. D. Taylor and M. Neurock, 2009, "First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)", Journal of the Electrochemical Society, 156, (1), pp. B126-B135

M J Janik, C D Taylor and M Neurock, 2009, "A First Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)", The Journal of the Electrochemical Society, 156, pp. B126-B135

M Neurock, M J Janik and A Wieckowski, 2009, "A first principles comparison of the mechanism and site requirements for the electrocatalytic oxidation of methanol and formic acid over Pt", Faraday Discussions, 140, pp. 363-378

A D Mayernick and M J Janik, 2009, "Ab initio thermodynamic evaluation of Pd atom interaction with CeO₂ surfaces", Journal of Chemical Physics, 131, pp. 084701-084712

G Rostamikia and M J Janik, 2009, "Borohydride Oxidation over Au(111): A First-Principles Mechanistic Study Relevant to Direct Borohydride Fuel Cells", Journal of the Electrochemical Society, 156, pp. B86-B92

M J Janik, J Macht, E Iglesia and M Neurock, 2009, "Correlation of Acid Properties and Catalytic Activity: A First Principles Study of Alcohol Dehydration over Polyoxometalates", Journal of Physical Chemistry C, 113, pp. 1872-1885

K Y Yeh, S A Wasileski and M J Janik, 2009, "Electronic structure models of oxygen adsorption at the solvated, electrified Pt(111) interface", Physical Chemistry Chemical Physics, 11, pp. 10108-10117

A L Barnette, D B Asay, D Kim, B D Guyer, H Lim, M J Janik and S H Kim, 2009, "Experimental and Density Functional Theory Study of the Tribochemical Wear Behavior of SiO₂ in Humid and Alcohol Vapor Environments", Langmuir, 25, pp. 13052-13061

S. A. Wasileski and Michael J Janik, 2008, "A first-principles study of molecular oxygen dissociation at an electrode surface: a comparison of potential variation and coadsorption effects", Physical Chemistry Chemical Physics, 10, (25), pp. 3613-3627

J. Macht, Michael J Janik, M. Neurock and E. Iglesia, 2008, "Mechanistic consequences of composition in acid catalysis by polyoxometalate Keggin clusters", Journal of the American Chemical Society, 130, (31), pp. 10369-10379

A. D. Mayernick and Michael J Janik, 2008, "Methane activation and oxygen vacancy formation over CeO2 and Zr, Pd substituted CeO2 surfaces", Journal of Physical Chemistry C, 112, (38), pp. 14955-14964

M J Janik and Sally A Wasileski, 2008, "A first-principles study of molecular oxygen dissociation at an electrode surface: a comparison of potential variation and coadsorption effects", Physical Chemistry Chemical Physics, 10, pp. 3613-3627

M Macht, M J Janik, M Neurock and E Iglesia, 2008, "Mechanistic Consequences of Composition in Acid Catalysis by Polyoxometalate Keggin Clusters", The Journal of the American Chemical Society, 130, pp. 12292-12300

A D Mayernick and M J Janik, 2008, "Methane activation and oxygen vacancy formation over CeO₂ and Zr, Pd doped CeO₂ surfaces", The Journal of Physical Chemistry C, 112, pp. 14955-14964

Michael J Janik and M. Neurock, 2007, "A first principles analysis of the electro-oxidation of CO over Pt(111)", Electrochimica Acta, 52, (18), pp. 5517-5528

C. D. Taylor, Michael J Janik, M. Neurock and R. G. Kelly, 2007, "Ab initio simulations of the electrochemical activation of water", Molecular Simulation, 33, (4-5), pp. 429-436

J. Macht, Michael J Janik, M. Neurock and E. Iglesia, 2007, "Catalytic consequences of composition in polyoxometalate clusters with keggin structure", Angewandte Chemie-International Edition, 46, (41), pp. 7864-7868

Michael J Janik, C. D. Taylor and M. Neurock, 2007, "First principles analysis of the electrocatalytic oxidation of methanol and carbon monoxide", Topics in Catalysis, 46, (3-4), pp. 306-319

M J Janik and M Neurock, 2007, "A First Principles Analysis of the Electro-oxidation of CO over Pt (111)", Electrochimica Acta, 52, pp. 5517-5528

C D Taylor, M J Janik, M Neurock and R G Kelly, 2007, "Ab Initio Simulations of the Electrochemical Activation of Water", Molecular Simulation, 33, pp. 429-436

J Macht, M J Janik, M Neurock and E Iglesia, 2007, "Catalytic Consequences of Composition in Polyoxometalate Clusters with Keggin Structure", Angewandte Chemie International Edition, 46, pp. 7864-7868

M J Janik, C D Taylor and M Neurock, 2007, "First Principles Analysis of the Electrocatalytic Oxidation of Methanol and Carbon Monoxide", Topics in Catalysis, 46, pp. 306-319

Michael J Janik, R. J. Davis and M. Neurock, 2006, "A density functional theory study of the alkylation of isobutane with butene over phosphotungstic acid", Journal of Catalysis, 244, (1), pp. 65-77

Michael J Janik, R. J. Davis and M. Neurock, 2006, "A quantum chemical study of tertiary carbenium ions in acid catalyzed hydrocarbon conversions over phosphotungstic acid", Catalysis Today, 116, (2), pp. 90-98

J. Rossmeisl, J. K. Norskov, C. D. Taylor, Michael J Janik and M. Neurock, 2006, "Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111)", Journal of Physical Chemistry B, 110, (43), pp. 21833-21839

Michael J Janik, B. B. Bardin, R. J. Davis and M. Neurock, 2006, "A Quantum Chemical Study of the Decomposition of Keggin-Structured Heteropolyacids", Journal of Physical Chemistry B, 110, pp. 4170-4178

K. A. Campbell, Michael J Janik, M. Neurock and R. J. Davis, 2005, "Ab Initio and Microcalorimetric Investigations of Alkene Adsorption on Phosphotungstic Acid", Langmuir, 21, pp. 4738-4745

Michael J Janik, R. J. Davis and M. Neurock, 2005, "Anhydrous and Water-Assisted Proton Mobility in Phosphotungstic Acid", Journal of the American Chemical Society, 127, pp. 5238-5245

Michael J Janik, R. J. Davis and M. Neurock, 2005, "The Relationship Between Adsorption and Solid Acidity of Heteropolyacids", Catalysis Today, 105, pp. 134-143

J. Yang, Michael J Janik, Z. Zheng, M. Zhang, M. Neurock, R. J. Davis, C. Ye and F. Deng, 2005, "Location and Acid Strength of the Protons in Anhydrous 12-H3PW12O40: A Combined Solid-State NMR Spectroscopy and DFT Quantum Chemical Calculation Study", Journal of the American Chemical Society, 127, pp. 18274-18280

Michael J Janik, R. J. Davis and M. Neurock, 2004, "A First Principles Analysis of the Location and Affinity of Protons in the Secondary Structure of Phosphotungstic Acid", Journal of Physical Chemistry B, 108, pp. 12292-12300

Michael J Janik, K. A. Campbell, B. B. Bardin, R. J. Davis and M. Neurock, 2003, "A computational and experimental study of anhydrous phosphotungstic acid and its interaction with water molecules", Applied Catalysis A: General, 256, pp. 51-68

Conference Proceedings

G. Rostamikia and Michael J Janik, 2008, "A First Principles Study of Direct Oxidation of Aqueous Borohydride on Au and Pt Surfaces", 16, pp. 1869-1876

Other

Victor Fung, Michael J Janik, Steven Crossley, Ya Huei Chin and Aditya Savara, 2023, "Toward Understanding and Controlling Organic Reactions on Metal Oxide Catalysts", Journal of Physical Chemistry C, 127, (28), pp. 13451-13465

Charles N. Loney, Sharad Maheshwari, Nuttanit Pramounmat, Michael J Janik and Julie N. Renner, 2020, "Effects of Peptide-Functionalized Surfaces on the Electrochemical Hydrogen Evolution Reaction", JOURNAL OF ELECTROCHEMICAL ENERGY CONVERSION AND STORAGE, 17, (4)

Linxi Wang, Shyam Deo, Kerry Dooley, Michael J Janik and Robert M Rioux, 2020, "Influence of metal nuclearity and physicochemical properties of ceria on the oxidation of carbon monoxide", CHINESE JOURNAL OF CATALYSIS, 41, (6), pp. 951-962

Sharad Maheshwari and Michael J Janik, 2019, "Kinetics of Li-Mediated N-2 Electroreduction", JOULE, 3, (4), pp. 915-916

Yawei Li and Michael J Janik, 2019, "Recent progress on first-principles simulations of voltammograms", CURRENT OPINION IN ELECTROCHEMISTRY, 14, pp. 124-132

Carrie Farberow, Rachel Getman, Michael J Janik, Jean-Sabin McEwen and Randall J. Meyer, 2018, "Computational Catalysis at NAM25", CATALYSIS TODAY, 312, pp. 1-1

Jingguang G. Chen, Richard M. Crooks, Lance C. Seefeldt, Kara L. Bren, R. Morris Bullock, Marcetta Y. Darensbourg, Patrick L. Holland, Brian Hoffman, Michael J Janik, Anne K. Jones, Mercouri G. Kanatzidis, Paul King, Kyle M. Lancaster, Sergei V. Lymar, Peter Pfromm, William F. Schneider and Richard R. Schrock, 2018, "Beyond fossil fuel-driven nitrogen transformations", SCIENCE, 360, (6391)

Shelby L. Foster, Bakovic, Sergio I. Perez, Royce D. Duda, Sharad Maheshwari, Ross D. Milton, Shelley D. Minteer, Michael J Janik, Julie N. Renner and Lauren F. Greenlee, 2018, "Catalysts for nitrogen reduction to ammonia", NATURE CATALYSIS, 1, (7), pp. 490-500

Sharad Maheshwari, Yawei Li, Naveen Agrawal and Michael J Janik, 2018, "Density functional theory models for electrocatalytic reactions", ADVANCES IN CATALYSIS, VOL 63, 63, pp. 117-167

K.-Y. Yeh and Michael J Janik, 2013, "Density Functional Theory Methods for Electrocatalysis"

T. P. Senftle, A. C.T. van Duin and Michael J Janik, 2013, "Application of Computational Methods to Supported Metal-Oxide Catalysis", Computational Catalysis, Royal Society of Chemistry

• R. A. Glenn Award, American Chemical Society, August 2021

• Outstanding Advising Award, Penn State Engineering Alumni Society, April 2021

Service to Penn State:

• Participation in Recruitment and Retention Activities, Co-Chairperson, Faculty Search in Area of Catalysis, Faculty Search Committee, October 2020 - March 2021

Service to External Organizations: