Journal Articles
- Miao Song, Jianming Cui, Colin Ophus, Jaewon Lee, Tianyu Yan, Kristen A Fichthorn and Dongsheng Li, 2024, "Tensile Strain Induces Consecutive Dislocation Slipping, Plane Gliding, and Subsequent De-twinning of Penta-Twinned Nanoparticles", Nano Letters, 24, (4), pp. 1153–1159
- Tianyu Yan, Huaizhong Zhang and Kristen A Fichthorn, 2023, "Minimum Free-Energy Shapes of Ag Nanocrystals: Vacuum vs Solution", ACS Nano, 17, (19), pp. 19288-19304
- Jianming Cui, Saksham Phul and Kristen A Fichthorn, 2023, "Diffusion Growth Mechanism of Penta-Twinned Ag Nanocrystals from Decahedral Seeds", Journal of Chemical Physics, 158, (16), pp. 164707 (10 pages)
- Dongsheng Li, Qian Chen, Jaehun Chun, Kristen A Fichthorn, James De Yoreo and Haimei Zheng, 2023, "Nanoparticle Assembly and Oriented Attachment: Correlating Controlling Factors to the Resulting Structures", Chemical Reviews, 123, (6), pp. 3127-3159
- Heng Zhu, Zihao Chen, Spencer Hao, Kristen A Fichthorn and Ben Wiley, 2023, "Chloride enables the growth of Ag nanocubes and nanowires by making PVP binding facet-selective", Nanoscale, pp. 5219-5229
- Ruel Cedeno, Aurora J Cruz-Cabeza, Rik Drummond-Brydson, Marta K Dudek, Katharina Edkins and Kristen A Fichthorn, 2022, "Controlling polymorphism: general discussion", Faraday Discussions, 235, pp. 508-535
- Michael Anderson, Matthew Bennet, Ruel Cedeno, Marta K Dudek and Kristen A Fichthorn, 2022, "Growing crystals by design: general discussion", Faraday Discussions, 235, pp. 383-405
- Michael Anderson, Matthew Bennet, Ruel Cedeno, Helmut Coelfen, Stephen J Cox, Aurora J Cruz-Cabeza, James J De Yoreo, Rik Drummond-Brydson, Marta K Dudek and Kristen A Fichthorn, 2022, "Understanding crystal nucleation mechanisms: where do we stand?", Faraday Discussions, 235, pp. 219-272
- Valentina Mastronardi, Junseok Kim, Marina Veronesi, Tania Pomili, Francesco Berti, Gayatri Udayan, Rosaria Brescia, Justus S Diercks, Juan Herranz, Tiziano Bandiera, Kristen A Fichthorn, Pier Paolo Pompa and Mauro Moglianetti, 2022, "State Green chemistry and first-principles theory enhance catalysis: synthesis and 6-fold catalytic activity increase of sub-5 nm Pd and Pt@ Pd nanocubes", Nanoscale, 14, (28), pp. 10155-10168
- Jianming Cui and Kristen A Fichthorn, 2022, "OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics", Journal of Chemical Physics, 156, (20), pp. 204107
- Junseok Kim and Kristen A Fichthorn, 2021, "The Influence of Iodide on the Solution-Phase Growth of Cu Microplates: A Multi-Scale Theoretical Analysis from First Principles", Faraday Discussions, 235 (2022)., pp. 273-288
- Junseok Kim, Jianming Cui and Kristen A Fichthorn, 2021, "Solution-Phase Growth of Cu Nanowires with Aspect Ratios Greater Than 1000: Multiscale Theory", ACS Nano, 15, (11), pp. 18279-18288
- Zihao Chen and Kristen A Fichthorn, 2021, "Adsorption of alkylamines on Cu surfaces: identifying ideal capping molecules using first-principles calculations", Nanoscale, 13, (44), pp. 18536-18545
- Zihao Chen and Kristen A Fichthorn, 2021, "Adsorption of ethylenediamine on Cu surfaces: attributes of a successful capping molecule using first-principles calculations", Nanoscale, 13, (31), pp. 13529-13537
- Kristen A Fichthorn, Zihao Chen, Zhifeng Chen, Robert M Rioux, Myung Jun Kim and Benjamin J Wiley, 2021, "Understanding the Solution-Phase Growth of Cu and Ag Nanowires and Nanocubes from First Principles", Langmuir, 37, (15), pp. 4419-4431
- Tianyu Yan and Kristen A Fichthorn, 2021, "Self-Assembly of a Linear Alkylamine Bilayer around a Cu Nanocrystal: Molecular Dynamics", Journal of Physical Chemistry B, 125, (16), pp. 4178-4186
- Kristen A Fichthorn and Tianyu Yan, 2021, "Shapes and Shape Transformations of Solution-Phase Metal Particles in the Sub-nanometer to Nanometer Size Range: Progress and Challenges", Journal of Physical Chemistry C
- Valentina Mastronardi, Gayatri Udayan, Giulia Cibecchini, Rosaria Brescia, Kristen A Fichthorn, Pier Paolo Pompa and Mauro Moglianetti, 2020, "Synthesis of Citrate-Coated Penta-twinned Palladium Nanorods and Ultrathin Nanowires with a Tunable Aspect Ratio", ACS Applied Materials and Interfaces, 12, (44), pp. 49935–49944
- Benjamin Evangelisti, Kristen A Fichthorn and Adrianus C van Duin, 2020, "Development and initial applications of an e-ReaxFF description of Ag nanoclusters", The Journal of Chemical Physics, 153, (10), pp. 104106
- Hao Li, Tianyu Yan and Kristen A Fichthorn, 2020, "Influence of gravity on the sliding angle of water drops on nanopillared superhydrophobic surfaces", Langmuir, 36, (33), pp. 9916-9925
- Omid Jahanmahin, David Kirby, Benjamin D Smith, Christopher A Albright, Zachary A Gobert, Christine D Keating and Kristen A Fichthorn, 2020, "Assembly of Gold Nanowires on Gold Nanostripe Arrays: Simulation and Experiment", Journal of Physical Chemistry C, 124, (17), pp. 9559-9571
- Kristen A Fichthorn, Tonnam Balankura, Tianyu Yan, Omid Jahanmahin, Jenwarin Narukatpichai and Alan Ng, 2020, "Oriented Attachment Mechanism of Ag Nanoplates: A Molecular Dynamics Study", Nanoscale Advances, 2, (6), pp. 2265-2270
- Kristen A Fichthorn and Zihao Chen, 2020, "Surface science of shape-selective metal nanocrystal synthesis from first-principles: Growth of Cu nanowires and nanocubes", 38, pp. 8
- Kristen A Fichthorn, 2019, "A Pathway from 3D to 2D", Nature Materials, 18, pp. 911-912
- Kristen A Fichthorn, Xin Qi, Zihao Chen and Tianyu Yan, 2019, "Growth Mechanism of Fivefold-Twinned Ag Nanowires from Multiscale Theory and Simulations", ACS Nano, 13, (4), pp. 4647–4656
- Zhifeng Chen, Tonnam Balankura, Kristen A Fichthorn and Robert M Rioux, 2019, "Revisiting the Polyol Synthesis of Silver Nanostructures: Role of Chloride in Nanocube Formation", ACS Nano, 13, pp. 1849-1860
- Hao Li, Tianyu Yan, Kristen A Fichthorn and Sirong Yu, 2018, "Dynamic Contact Angles and Mechanisms of Motion of Water Droplets Moving on Nanopillared Superhydrophobic Surfaces: A Molecular Dynamics Simulation Study", Langmuir, 34, (34), pp. 9917-9926
- Myung Jun Kim, Samuel Alvarez, Zihao Chen, Kristen A Fichthorn and Benjamin J. Wiley, 2018, "Single-Crystal Electrochemistry Reveals Why Metal Nanowires Grow", Journal of the American Chemical Society, 140, (44), pp. 14740-14746
- Myung Jun Kim, Samuel Alvarez, Tianyu Yan, Vaibhav Tadepalli, Kristen A Fichthorn and Benjamin J. Wiley, 2018, "Modulating the Growth Rate, Aspect Ratio, and Yield of Copper Nanowires with Alkylamines", Chemistry of Materials, 30, (8), pp. 2809-2818
- Tonnam Balankura, Xin Qi and Kristen A Fichthorn, 2018, "Solvent Effects on Molecular Adsorption on Ag Surfaces: Polyvinylpyrrolidone Oligomers", The Journal of Physical Chemistry C, 122, (26), pp. 14566-14573
- Kristen A Fichthorn, Shih-Hsien andiu, , 2017, "Interaction of Alkylamines with Cu Surfaces: A Metal-Organic Many-Body Force Field", Journal of Physical Chemistry C, 121, (40), pp. 22531-22541
- Shih-Hsien Liu, Tonnam Balankura and Kristen A Fichthorn, 2016, "Self-assembled monolayer structures of hexadecylamine on Cu surfaces: density-functional theory", Physical Chemistry Chemical Physics, 18, (48), pp. 32753-32761
- Xin Qi, Ya Zhou and Kristen A Fichthorn, 2016, "Obtaining the solid-liquid interfacial free energy via multi-scheme thermodynamic integration: Ag-ethylene glycol interfaces", Journal of Chemical Physics, 145, (19), pp. 194108
- Tonnam Balankura, Xin Qi, Ya Zhou and Kristen A Fichthorn, 2016, "Predicting kinetic nanocrystal shapes through multi-scale theory and simulation: Polyvinylpyrrolidone-mediated growth of Ag nanocrystals", Journal of Chemical Physics, 145, (14), pp. 144016
- Zifeng Li, Kristen A Fichthorn and Scott T Milner, 2016, "Surfactant Binding to Polymer–Water Interfaces in Atomistic Simulations", Langmuir, 32, (30), pp. 7519-7529
- Kristen A Fichthorn, Tonnam Balankura and Xin Qi, 2016, "Multi-Scale Theory and Simulation of Shape-Selective Nanocrystal Growth", CrystEngComm, 18, pp. 5410-5417
- Michael S Bell, Kristen A Fichthorn and Ali Borhan, 2016, "Effects of Gravity on the Contact Angles of Droplets on Two-Dimensional Physically Patterned Surfaces", Langmuir, 32, pp. 3858-3866
- Zifeng Li, Antony K Van Dyk, Susan J Fitzwater, Kristen A Fichthorn and Scott T Milner, 2016, "Atomistic Molecular Dynamics Simulations of Charged Latex Particle Surfaces in Aqueous Solution", Langmuir, 32, (2), pp. 428-441
- Xin Qi, Tonnam Balankura, Ya Zhou and Kristen A Fichthorn, 2015, "How Structure-Directing Agents Control Nanocrystal Shape: Polyvinylpyrrolidone-Mediated Growth of Ag Nanocubes", Nano Letters, 15, (11), pp. 7711–7717
- Michael S Bell, Azar Shahraz, Kristen A Fichthorn and Ali Borhan, 2015, "Effects of Hierarchical Surface Roughness on Droplet Contact Angle", Langmuir, 31, (24), pp. 6752–6762
- Shih-Hsien Liu, Wissam A Saidi, Ya Zhou and Kristen A Fichthorn, 2015, "Synthesis of {111}-faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics", J. Phys. Chem. C, 119, (21), pp. 11982–11990
- Kristen A Fichthorn and Shafat Mubin, 2015, "Hyperdynamics made simple: Accelerated molecular dynamics with the Bond-Boost method", Computational Materials Science, 100, (0), pp. 104-110
- Kristen A Fichthorn, 2015, "Atomic-scale aspects of oriented attachment", Chemical Engineering Science, 121, (0), pp. 10 - 15
- Azar Shahraz, Ali Borhan and Kristen A Fichthorn, 2014, "Kinetics of Droplet Wetting Mode Transitions on Grooved Surfaces: Forward Flux Sampling", Langmuir, 30, (51), pp. 15442-15450
- Kristen A Fichthorn, 2014, "Atomic-Scale Theory and Simulations for Colloidal Metal Nanocrystal Growth", Journal of Chemical & Engineering Data, 59, (10), pp. 3113-3119
- I. Gonzalo-Juan, A. J. Krejci, Y. Zhou, Kristen A Fichthorn and J. H. Dickerson, 2014, "Dipole moment-tuned packing of TiO2 nanocrystals into monolayer films by electrophoretic deposition", Applied Physics Letters, 105, (11), pp. 113108
- Zifeng Li, Fang Yuan, Kristen A Fichthorn, Scott T Milner and Ronald G. Larson, 2014, "Molecular View of Polymer/Water Interfaces in Latex Paint", Macromolecules, 47, (18), pp. 6441-6452
- Ya Zhou and Kristen A Fichthorn, 2014, "Internal Stress-Induced Orthorhombic Phase in 5-Fold-Twinned Noble Metal Nanowires", The Journal of Physical Chemistry C, 118, (32), pp. 18746-18755
- Kristen A Fichthorn, 2014, "Molecular phenomena in colloidal nanostructure synthesis", Molecular Simulation, 40, (1-3), pp. 134–140
- Muralikrishna Raju, Adrianus C van Duin and Kristen A Fichthorn, 2014, "Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics", Nano Letters, 14, (4), pp. 1836-1842
- H.F. Wu, Kristen A Fichthorn and Ali Borhan, 2014, "An atomistic–continuum hybrid scheme for numerical simulation of droplet spreading on a solid surface", Heat and Mass Transfer, 50, (3), pp. 351-361
- Ya Zhou, Wissam A. Saidi and Kristen A Fichthorn, 2014, "A Force Field for Describing the Polyvinylpyrrolidone-Mediated Solution-Phase Synthesis of Shape-Selective Ag Nanoparticles", The Journal of Physical Chemistry C, 118, (6), pp. 3366-3374
- Benjamin D. Smith, Kristen A Fichthorn, David J. Kirby, Lisa M. Quimby, Derek A. Triplett, Pedro González, Darimar Hernández and Christine D Keating, 2014, "Asymmetric van der Waals Forces Drive Orientation of Compositionally Anisotropic Nanocylinders within Smectic Arrays: Experiment and Simulation", ACS Nano, 8, (1), pp. 657-670
- W. Al-Saidi, H. Feng and Kristen A Fichthorn, 2013, "The binding of PVP to Ag surfaces: Insight into a structure-directing agent from dispersion-corrected density-functional theory", J. Phys. Chem. C, 117, pp. 1163-1171
- Kristen A Fichthorn and Y. Lin, 2013, "A local superbasin kinetic Monte Carlo method", J. Chem. Phys., 138
- M. Raju, S.-Y. Kim, A. C. T. van Duin and Kristen A Fichthorn, 2013, "ReaxFF reactive force field study of the dissociation of water on anatase and rutile surfaces of TiO2", J. Phys. Chem. C, 117
- Kristen A Fichthorn, Y. Zhou and W. A. Saidi, 2013, "Comparison of the binding of PVP and PEO to Ag surfaces: Elements of a successful structure-directing agent", J. Phys. Chem. C, 117, pp. 11444-11448
- A. Shahraz, A. Borhan and Kristen A Fichthorn, 2013, "Wetting on physically patterned solid surfaces: The relevance of molecular-dynamics simulations to macroscopic systems", Langmuir, 29, pp. 11632-11639
- W. Al-Saidi, H. Feng* and Kristen A Fichthorn, 2012, "Adsorption of polyvinylpyrrolidone on Ag surfaces: Insight into a structure-directing agent", Nano Letters, 12, (2), pp. 997-1001
- Y. Zhou and Kristen A Fichthorn, 2012, "An atomic-scale view of nucleation in the anatase-to-rutile transition", J. Phys. Chem. C, 116, pp. 8314-8321
- H. Feng*, K. E. Becker*, J. Zhou and Kristen A Fichthorn, 2012, "Molecular thin films on solid surfaces: Mechanisms of melting", Langmuir, 28, pp. 7382-7392
- Y. Lin and Kristen A Fichthorn, 2012, "An accelerated molecular dynamics study of the GaAs(001) beta2(2x4)/c(2x8) surface", Phys. Rev. B, 86, pp. 165303
- A. Shahraz*, A. Borhan and Kristen A Fichthorn, 2012, "A theory for the morphological dependence of wetting on a physically-patterned solid surface", Langmuir, 28, pp. 14227-14237
- Y. Tiwary and Kristen A Fichthorn, 2011, "A first-principles study of oxygen adsorption and interaction with Al adatoms on Al(110)", Surface Science, 605, pp. 1391-1396
- Kristen A Fichthorn, Y. Tiwary, T. Hammerschmidt, P. Kratzer and M. Scheffler, 2011, "An analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties", Phys. Rev. B, 83, pp. 195328-195338
- R. Sathiyanarayanan, M. Ali-Mohammadi, Y. Zhou and Kristen A Fichthorn, 2011, "Role of solvent in the shape-controlled synthesis of anisotropic colloidal nanostructures", J. Phys. Chem. C, 115, pp. 18983-18990
- M. Alimohammadi and Kristen A Fichthorn, 2011, "A force-field for the interaction of water with TiO2 surfaces", J. Phys. Chem. C, 115, pp. 24206-24214
- D. A. Triplett, L. M. Dillenback, B. D. Smith, D. Hernandez Rodriguez, S. K. St. Angelo, P. Gonzalez, C. D. Keating and Kristen A Fichthorn, 2010, "Assembly of gold nanowires by sedimentation from suspension: Experiment and simulation", J. Phys. Chem. C, 114, pp. 7346-7355
- Y. Tiwary and Kristen A Fichthorn, 2010, "Mechanisms of atomic diffusion on the flat, stepped, and facetted surfaces of Al(110)", Phys. Rev. B, 81, pp. 195421
- H. Wu, A. Borhan and Kristen A Fichthorn, 2010, "Coarse-Grained Interaction of Fluids with Physically Patterned Solid Surfaces", J. Chem. Phys., 133, pp. 054704
- J. D. Howe, P. Bhopale, Y. Tiwary and Kristen A Fichthorn, 2010, "Patterns in strained-layer heteroepitaxy: Beyond the Frenkel-Kontorova model", Phys. Rev. B, 81, pp. 121410(R)
- H. Feng, J. Zhou, X. Lu and Kristen A Fichthorn, 2010, "Molecular dynamics simulations of the interfacial structure of alkali metal fluoride solutions", J. Chem. Phys., 133, pp. 061103
- D. A. Triplett and Kristen A Fichthorn, 2010, "Entropic forces and directed alignment of hard squares in suspensions of rods and disks", J. Chem. Phys., 133, pp. 144910
- K. E. Becker, M. H. Mignogna and Kristen A Fichthorn, 2009, "Accelerated molecular dynamics of temperature-programmed desorption", Phys. Rev. Lett., 102, pp. 046101
- Kristen A Fichthorn, R. A. Miron, Y. Wang and Y. Tiwary, 2009, "Accelerated molecular dynamics of thin-film growth with the Bond-Boost method", J. Phys. Cond. Matt., 21, pp. 084212
- H. Wu, A. Borhan and Kristen A Fichthorn, 2009, "Coarse-Grained Interaction of a Fluid with a Physically Patterned Solid Surface: Application to Nanodroplet Wetting", J. Low Temperature Phys., 157, pp. 277-295
- M. Alimohammadi and Kristen A Fichthorn, 2009, "Molecular Dynamics Simulation of the Aggregation of Titanium Dioxide Nanocrystals: Preferential Alignment", Nano Letters, 9, pp. 4198-4203
- Kristen A Fichthorn and Y. Qin, 2008, "Molecular dynamics simulation of the forces between colloidal nanoparticles in Lennard-Jones and n-decane solvent", Granular Matter, 10, pp. 105-111
- D. A. Triplett and Kristen A Fichthorn, 2008, "Monte Carlo simulation of two-dimensional hard rectangles: confinement effects", Phys. Rev. E, 77, pp. 011707
- Y. Tiwary and Kristen A Fichthorn, 2008, "Connector model for many-body interactions at surfaces from first principles", Physical Review B, 78, pp. 205418
- M. L. Merrick and Kristen A Fichthorn, 2007, "A synchronous relaxation algorithm for parallel kinetic Monte Carlo simulations of thin film growth", Phys. Rev. E, 75, pp. 011606
- Kristen A Fichthorn, K. E. Becker and R. A. Miron, 2007, "Molecular simulation of temperature-programmed desorption", Catalysis Today, 123, pp. 71-76
- Y. Tiwary and Kristen A Fichthorn, 2007, "A first-principles study of the interactions between Al atoms on Al(110)", Phys. Rev. B, 75, pp. 235451
- Y. Qin and Kristen A Fichthorn, 2007, "Molecular dynamics simulation of the forces between colloidal nanoparticles in n-decane solvent", J. Chem. Phys., 127, pp. 144911
- Y. Qin and Kristen A Fichthorn, 2007, "Molecular dynamics simulation of the forces between colloidal nanoparticles in n-decane solvent", Virtual Journal of Nanoscience and Technology, 16, (18)
- Y. Qin and Kristen A Fichthorn, 2006, "Solvation forces between colloidal nanoparticles: directed alignment", Physical Review E, 73, pp. 020401
- Kristen A Fichthorn and Y. Qin, 2006, "Molecular dynamics simulation of colloidal nanoparticle forces", Ind. Eng. Chem. Res., 45, pp. 5477-5481
- Y. Qin and Kristen A Fichthorn, 2006, "Solvophobicity at large and intermediate length scales: size, shape, and solvent effects", Physical Review E, 74, pp. 020401
- H.-Y. Kim and Kristen A Fichthorn, 2006, "Molecular dynamics simulation of nanodroplet spreading enhanced by linear surfactants", Journal of Chemical Physics, 125, pp. 174708
- K. E. Becker and Kristen A Fichthorn, 2006, "Accelerated molecular dynamics simulation of the thermal desorption of n-alkanes from the basal plane of graphite", Journal of Chemical Physics, 125, pp. 184706
- H.-Y. Kim and Kristen A Fichthorn, 2005, "Molecular-dynamics simulation of amphiphilic dimers at a liquid-vapor interface", Journal of Chemical Physics, 122, pp. 034704
- R. A. Miron and Kristen A Fichthorn, 2005, "Heteroepitaxial growth of Co/Cu(001): An accelerated molecular dynamics simulation study", Physical Review B, 72, pp. 035415
- W. Luo and Kristen A Fichthorn, 2005, "A first-principles study of substrate-mediated interactions on a compressed Ag(111) surface", Physical Review B, 72, pp. 115433
- M. L. Merrick and Kristen A Fichthorn, 2004, "Nanostructures in thin-film epitaxy: Exploring and exploiting substrate-mediated interactions", Molecular Simulation, 30, pp. 273-279
- Kristen A Fichthorn and M. Scheffler, 2004, "Nanophysics - A step up to self-assembly", Nature, 429, pp. 617-618
- R. A. Miron and Kristen A Fichthorn, 2004, "Multiple-time scale accelerated molecular dynamics: Addressing the small-barrier problem", Physical Review Letters, 93, pp. 138201
- B. D. Smith, Kristen A Fichthorn, D. J. Kirby, L. M. Quimby, D. A. Triplett, P. González, D. Hernández and C. D. Keating, , "van der Waals Forces Drive Orientation of Two-Component Metallic Nanowires within Smectic Arrays: Experiment and Simulation", ACS Nano, 8, pp. 657-670
- Kristen A Fichthorn and Yang-Zheng Lin, , "The diffusion Ga adatom surface diffusion on GaAs(001)beta2(2x4): Local Superbasin Kinetic Monte Carlo", Journal of Chemical Physics, 147, (15), pp. 152711
- Xin Qi and Kristen A Fichthorn, , "The thermodynamic influence of solution-phase additives in shape-controlled nanocrystal synthesis", Nanoscale, 9, (40), pp. 15635-15642
- Myung Jun Kim, Mutya A Cruz, Zihao Chen, Heng Xu, Micah Brown, Kristen A Fichthorn and Ben J Wiley, , "Isotropic Iodide Adsorption Causes Anisotropic Growth of Copper Microplates", Chemistry of Materials, 33, (3), pp. 881–891
Conference Proceedings
- Kristen A Fichthorn and R. A. Miron, 2009, "Accelerated molecular-dynamics simulation of thin-film growth", Springer Proceedings in Physics, 123, pp. 7-16
- Kristen A Fichthorn and Y. Qin, 2005, "Molecular-Dynamics Simulations of Forces Between Colloidal Nanoparticles", Nanotechnology and the Environment - Applications and Implications, 890, pp. p. 128