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Number of items: 75.

2014

Merinov, Boris V. and Mueller, Jonathan E. and van Duin, Adri C. T. et al. (2014) ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell. Journal of Physical Chemistry Letters, 5 (22). pp. 4039-4043. ISSN 1948-7185 . https://resolver.caltech.edu/CaltechAUTHORS:20141110-133525281

2013

van Duin, Adri C. T. and Zou, Chenyu and Joshi, Kaushik et al. (2013) A ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water and its Applications to Heterogeneous Catalysis. In: Computational Catalysis. RSC Catalysis Series. No.14. Royal Society of Chemistry , Cambridge, pp. 223-243. ISBN 978-1-84973-451-6. https://resolver.caltech.edu/CaltechAUTHORS:20151119-123721297

2012

Liu, Yi and Zybin, Sergey V. and Guo, Jiaqi et al. (2012) Reactive Dynamics Study of Hypergolic Bipropellants: Monomethylhydrazine and Dinitrogen Tetroxide. Journal of Physical Chemistry B, 116 (48). pp. 14136-14145. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20130103-110515910

2011

Järvi, Tommi T. and van Duin, Adri C. T. and Nordlund, Kai et al. (2011) Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems. Journal of Physical Chemistry A, 115 (37). pp. 10315-10322. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20110929-140709303

Rom, Naomi and Zybin, Sergey V. and van Duin, Adri C. T. et al. (2011) Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF. Journal of Physical Chemistry A, 115 (36). pp. 10181-10202. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20110927-123103516

Han, Si-Ping and van Duin, Adri C. T. and Goddard, William A., III et al. (2011) Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics. Journal of Physical Chemistry B, 115 (20). pp. 6534-6540. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20110607-105428231

Raymand, David and van Duin, Adri C. T. and Goddard, William A., III et al. (2011) Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface. Journal of Physical Chemistry C, 115 (17). pp. 8573-8579. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20110509-110054205

Rahaman, Obaidur and van Duin, Adri C. T. and Goddard, William A., III et al. (2011) Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization. Journal of Physical Chemistry B, 115 (2). pp. 249-261. ISSN 1520-6106. PMCID PMC3042430. https://resolver.caltech.edu/CaltechAUTHORS:20110301-145945403

2010

Mueller, Jonathan E. and van Duin, Adri C. T. and Goddard, William A., III (2010) Competing, Coverage-Dependent Decomposition Pathways for C_2H_y Species on Nickel (111). Journal of Physical Chemistry C, 114 (47). pp. 20028-20041. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20101221-080727420

Goddard, William A., III and Mueller, Jonathan E. and Chenoweth, Kimberly et al. (2010) ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst. Catalysis Today, 157 (1-4). pp. 71-76. ISSN 0920-5861. https://resolver.caltech.edu/CaltechAUTHORS:20101220-111317327

van Duin, Adri C. T. and Bryantsev, Vyacheslav S. and Diallo, Mamadou S. et al. (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 (35). pp. 9507-9514. ISSN 1089-5639. PMCID PMC4224311. https://resolver.caltech.edu/CaltechAUTHORS:20100921-090126137

Raymand, David and van Duin, Adri C. T. and Spångberg, Daniel et al. (2010) Water adsorption on stepped ZnO surfaces from MD simulation. Surface Science, 604 (9-10). pp. 741-752. ISSN 0039-6028 . https://resolver.caltech.edu/CaltechAUTHORS:20100607-170058139

Mueller, Jonathan E. and van Duin, Adri C. T. and Goddard, William A., III (2010) Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition. Journal of Physical Chemistry C, 114 (12). pp. 5675-5685. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20100413-132736309

Mueller, Jonathan E. and van Duin, Adri C. T. and Goddard, William A., III (2010) Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel. Journal of Physical Chemistry C, 114 (11). pp. 4939-4949. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20100408-095811343

Han, Sang Soo and Yu, Ted H. and Merinov, Boris V. et al. (2010) Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations. Chemistry of Materials, 22 (6). pp. 2142-2154. ISSN 0897-4756. https://resolver.caltech.edu/CaltechAUTHORS:20100415-110231862

Rahaman, Obaidur and van Duin, Adri C. T. and Bryantsev, Vyacheslav S. et al. (2010) Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride. Journal of Physical Chemistry A, 114 (10). pp. 3556-3568. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20100406-094400133

Sanz-Navarro, Carlos F. and Åstrand, Per-Olof and Chen, De et al. (2010) Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers. Journal of Physical Chemistry C, 114 (8). pp. 3522-3530. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20100316-103407805

Ojwang, J. G. O. and Chaudhuri, Santanu and van Duin, Adri C. T. et al. (2010) Multiscale modeling of interaction of alane clusters on Al(111) surfaces: A reactive force field and infrared absorption spectroscopy approach. Journal of Chemical Physics, 132 (8). Art. No. 084509 . ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20100326-111508438

Zybin, Sergey V. and Goddard, William A., III and Xu, Peng et al. (2010) Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations. Applied Physics Letters, 96 (8). Art. No. 081918. ISSN 0003-6951. https://resolver.caltech.edu/CaltechAUTHORS:20100315-152951691

2009

Salmon, Elodie and van Duin, Adri C. T. and Lorant, François et al. (2009) Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures. Organic Geochemistry, 40 (12). pp. 1195-1209. ISSN 0146-6380. https://resolver.caltech.edu/CaltechAUTHORS:20100104-141621432

Mueller, Jonathan E. and van Duin, Adri C. T. and Goddard, William A., III (2009) Structures, Energetics, and Reaction Barriers for CH_x Bound to the Nickel (111) Surface. Journal of Physical Chemistry C, 113 (47). pp. 20290-20306. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20091211-113504146

Zhang, Luzheng and Zybin, Sergey V. and van Duin, Adri C. T. et al. (2009) Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations. Journal of Physical Chemistry A, 113 (40). pp. 10619-10640. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20091022-132629408

Chenoweth, Kimberly and van Duin, Adri C. T. and Goddard, William A., III (2009) The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo_3VO_x Catalyst. Angewandte Chemie International Edition, 48 (41). pp. 7630-7634. ISSN 1433-7851. https://resolver.caltech.edu/CaltechAUTHORS:20091021-075057996

Zhang, Luzheng and van Duin, Adri C. T. and Zybin, Sergey V. et al. (2009) Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field. Journal of Physical Chemistry B, 113 (31). pp. 10770-10778. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20090817-144816108

Ojwang, J. G. O. and van Santen, Rutger A. and Kramer, Gert Jan et al. (2009) Parametrization of a reactive force field for aluminum hydride. Journal of Chemical Physics, 131 (4). Art. No. 044501. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20090817-144817541

Jiang, De-en and van Duin, Adri C. T. and Goddard, William A., III et al. (2009) Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field. Journal of Physical Chemistry A, 113 (25). pp. 6891-6894. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20090828-142258437

Bryantsev, Vyacheslav S. and Diallo, Mamadou S. and van Duin, Adri C. T. et al. (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 (4). pp. 1016-1026. ISSN 1549-9626. https://resolver.caltech.edu/CaltechAUTHORS:20090520-112111336

Chenoweth, Kimberly and van Duin, Adri C. T. and Dasgupta, Siddharth et al. (2009) Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel. Journal of Physical Chemistry A, 113 (9). pp. 1740-1746. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20090415-131742057

Salmon, Elodie and van Duin, Adri C. T. and Lorant, François et al. (2009) Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2 : molecular dynamics simulations using the ReaxFF reactive force field. Organic Geochemistry, 40 (3). pp. 416-427. ISSN 0146-6380. https://resolver.caltech.edu/CaltechAUTHORS:20090413-141553749

Ning, N. and Calvo, F. and van Duin, A. C. T. et al. (2009) Spontaneous Self-Assembly of Silica Nanocages into Inorganic Framework Materials. Journal of Physical Chemistry C, 113 (2). pp. 518-523. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:NINjpcc09

2008

Ojwang', J. G. O. and van Santen, Rutger and Kramer, Gert Jan et al. (2008) Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field. Journal of Chemical Physics, 129 (24). Art. No. 244506. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:OJWjcp08b

Davis, Sergio M. and Belonoshko, Anatoly B. and Johansson, Börje et al. (2008) High-pressure melting curve of hydrogen. Journal of Chemical Physics, 129 (19). Art. No. 194508. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:DAVjcp08

van Duin, Adri C. T. and Merinov, Boris V. and Han, Sang Soo et al. (2008) ReaxFF Reactive Force Field for the Y-Doped BaZrO_3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems. Journal of Physical Chemistry A, 112 (45). pp. 11414-11422. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:DUIjpca08

Järvi, T. T. and Kuronen, A. and Hakala, M. et al. (2008) Development of a ReaxFF description for gold. European Physical Journal B, 66 (1). pp. 75-79. ISSN 1434-6028. https://resolver.caltech.edu/CaltechAUTHORS:20170408-171530622

Goddard, William A., III and Chenoweth, Kimberley and Pudar, Sanja et al. (2008) Structures, mechanisms, and kinetics of selective ammoxidation and oxidation of propane over multi-metal oxide catalysts. Topics in catalysis, 50 (1-4). pp. 2-18. ISSN 1022-5528. https://resolver.caltech.edu/CaltechAUTHORS:GODtic08

Bryantsev, Vyacheslav S. and Diallo, Mamadou S. and van Duin, Adri C. T. et al. (2008) Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model. Journal of Physical Chemistry A, 112 (38). pp. 9104-9112. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:BRYjpca08

Chenoweth, Kimberly and van Duin, Adri C. T. and Persson, Petter et al. (2008) Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts. Journal of Physical Chemistry C, 112 (37). pp. 14645-14654. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20170719-093305273

Ojwang', J. G. O. and van Santen, Rutger and Kramer, Gert Jan et al. (2008) Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH. In: Special Presentations at the International Conference on Numerical Analysis and Applied Mathematics 2007 (ICNAAM-2007), held in Corfu, Greece, 16–20 September 2007 and of the International Conference on Computational Methods in Sciences and Engineering. AIP Conference Proceedings. No.1046. American Institute of Physics , Melville, NY, pp. 23-27. ISBN 978-0-7354-0574-5. https://resolver.caltech.edu/CaltechAUTHORS:OJWaipcp08

Raymand, David and Edvinsson, Tomas and Spångberg, Daniel et al. (2008) Water adsorption beyond monolayer coverage on ZnO surfaces and nanoclusters. In: Solar Hydrogen and Nanotechnology III. Proceedings of SPIE. No.7044. Society of Photo-optical Instrumentation Engineers (SPIE) , Bellingham, WA, Art. No. 70440E. ISBN 9780819472649. https://resolver.caltech.edu/CaltechAUTHORS:20181114-084748051

Liu, Bin and Lusk, Mark T. and Ely, James F. et al. (2008) Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111). Molecular Simulation , 34 (10-15). pp. 967-972. ISSN 0892-7022. https://resolver.caltech.edu/CaltechAUTHORS:20100812-135423652

Sanz-Navarro, Carlos F. and Åstrand, Per-Olof and Chen, De et al. (2008) Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field. Journal of Physical Chemistry C, 112 (33). pp. 12663-12668. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20170719-065011758

Sanz-Navarro, Carlos F. and Åstrand, Per-Olof and Chen, De et al. (2008) Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field. Journal of Physical Chemistry C, 112 (33). pp. 12663-12668. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20161014-160235525

Ojwang, J. G. O. and van Santen, Rutger and Kramer, Gert Jan et al. (2008) Modeling the sorption dynamics of NaH using a reactive force field. Journal of Chemical Physics, 128 (16). Art. No. 164714. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:OJGjcp08

van Duin, Adri C. T. and Merinov, Boris V. and Jang, Seung Soon et al. (2008) 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 (14). pp. 3133-3140. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170512-135306422

Sanz-Navarro, Carlos F. and Åstrand, Per-Olof and Chen, De et al. (2008) Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets. Journal of Physical Chemistry A, 112 (7). pp. 1392-1402. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170616-141043397

Chenoweth, Kimberly and van Duin, Adri C. T. and Goddard, William A., III (2008) ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation. Journal of Physical Chemistry A, 112 (5). pp. 1040-1053. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170607-153823272

2007

Pudar, Sanja and Oxgaard, Jonas and Chenoweth, Kimberly et al. (2007) Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations. Journal of Physical Chemistry C, 111 (44). pp. 16405-16415. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20170614-082600265

Buehler, Markus J. and Tang, Harvey and van Duin, Adri C. T. et al. (2007) Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals. Physical Review Letters, 99 (16). Art. No. 165502. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:BUEprl07

Nomura, Ken-ichi and Kalia, Rajiv K. and Nakano, Aiichiro et al. (2007) Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation. Physical Review Letters, 99 (14). Art. No. 148303. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:NOMprl07

Cheng, Mu-Jeng and Chenoweth, Kimberly and Oxgaard, Jonas et al. (2007) Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V_4O_(10)Cluster. Journal of Physical Chemistry C, 111 (13). pp. 5115-5127. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20170712-070026084

Tang, Harvey and Rye, Janet and Buehler, Markus J. et al. (2007) Quantization of Crack Speeds in Dynamic Fracture of Silicon: Multiparadigm ReaxFF Modeling. In: Amorphous and Polycrystalline Thin-Film Silicon Science and Technology. Materials Research Society Symposia Proceedings . No.910. Materials Research Society , pp. 149-154. ISBN 978-1-55899-866-7 . https://resolver.caltech.edu/CaltechAUTHORS:20101101-080015365

2006

Persson, P. and Lundqvist, M. J. and Nilsing, M. et al. (2006) Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals. In: Physical Chemistry of Interfaces and Nanomaterials V. Proceedings of SPIE. No.6325. Society of Photo-optical Instrumentation Engineers (SPIE) , Bellingham, WA, Art. No. 63250P. ISBN 9780819464040. https://resolver.caltech.edu/CaltechAUTHORS:20181109-124602900

Oleynik, I. I. and Conroy, M. and Zybin, S. V. et al. (2006) Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 573-576. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:OLEaipcp06a

van Duin, Adri C. T. and Zybin, Sergey V. and Chenoweth, Kimberley et al. (2006) Reactive Force Fields Based on Quantum Mechanics for Applications to Materials at Extreme Conditions. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 581-584. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:DUIaipcp06

Zhang, L. and Zybin, S. V. and van Duin, A. C. T. et al. (2006) Shock Induced Decomposition and Sensitivity of Energetic Materials by ReaxFF Molecular Dynamics. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter : held in Baltimore, Maryland, 31 July-5 August 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 585-588. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:ZHAaipcp06b

Zhang, Luzheng and Zybin, Sergey V. and van Duin, Adri C. T. et al. (2006) Thermal Decomposition of Energetic Materials by ReaxFF Reactive Molecular Dynamics. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter : held in Baltimore, Maryland, 31 July-5 August 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 589-592. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:ZHAaipcp06a

Goddard, William A., III and van Duin, Adri and Chenoweth, Kimberly et al. (2006) Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO_x. Topics in Catalysis, 38 (1-3). pp. 93-103. ISSN 1022-5528. https://resolver.caltech.edu/CaltechAUTHORS:20110601-142550273

Buehler, Markus J. and van Duin, Adri C. T. and Goddard, William A., III (2006) Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field. Physical Review Letters, 96 (9). Art. No. 095505. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:BUEprl06

Ludwig, Jeffery and Vlachos, Dionisios G. and van Duin, Adri C. T. et al. (2006) Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using the ReaxFF Reactive Force Field. Journal of Physical Chemistry B, 110 (9). pp. 4274-4282. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20170711-133901699

Goddard, William A., III and Merinov, Boris and van Duin, A. et al. (2006) Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes. Molecular Simulation , 32 (3-4). pp. 251-268. ISSN 0892-7022. https://resolver.caltech.edu/CaltechAUTHORS:20110427-081423662

2005

Han, Sang Soo and Kim, Hyun Seok and Han, Kyu Sung et al. (2005) Nanopores of carbon nanotubes as practical hydrogen storage media. Applied Physics Letters, 87 (21). Art. No. 213113. ISSN 0003-6951. https://resolver.caltech.edu/CaltechAUTHORS:HANapl05

Han, Sang Soo and Kang, Jeung Ku and Lee, Hyuck Mo et al. (2005) Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption. Journal of Chemical Physics, 123 (11). Art. No. 114704. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:HANjcp05b

Han, Sang Soo and Kang, Jeung Ku and Lee, Hyuck Mo et al. (2005) The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development. Journal of Chemical Physics, 123 (11). Art. No. 114703. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:HANjcp05

van Duin, Adri C. T. and Zeiri, Yehuda and Dubnikova, Faina et al. (2005) Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide. Journal of the American Chemical Society, 127 (31). pp. 11053-11062. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20170512-133829985

Chen, Nan and Lusk, Mark T. and van Duin, Adri C. T. et al. (2005) Mechanical properties of connected carbon nanorings via molecular dynamics simulation. Physical Review B, 72 (8). Art. No. 085416. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:CHEprb05

Han, Sang Soo and van Duin, Adri C. T. and Goddard, William A., III et al. (2005) Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF. Journal of Physical Chemistry A, 109 (20). pp. 4575-4582. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170606-095653138

Chenoweth, Kimberly and Cheung, Sam and van Duin, Adri C. T. et al. (2005) Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field. Journal of the American Chemical Society, 127 (19). pp. 7192-7202. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20170421-081657383

Han, Sang Soo and Kang, Jeung Ku and Lee, Hyuck Mo et al. (2005) Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles. Applied Physics Letters, 86 (20). Art. No. 203108. ISSN 0003-6951. https://resolver.caltech.edu/CaltechAUTHORS:HANapl05a

Cheung, Sam and Deng, Wei-Qiao and van Duin, Adri C. T. et al. (2005) ReaxFF_(MgH) Reactive Force Field for Magnesium Hydride Systems. Journal of Physical Chemistry A, 109 (5). pp. 851-859. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170706-092833922

Strachan, Alejandro and Kober, Edward M. and van Duin, Adri C. T. et al. (2005) Thermal decomposition of RDX from reactive molecular dynamics. Journal of Chemical Physics, 122 (5). Art. No. 054502. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:STRAjcp05

Nielson, Kevin D. and van Duin, Adri C. T. and Oxgaard, Jonas et al. (2005) Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes. Journal of Physical Chemistry A, 109 (3). pp. 493-499. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170524-092030767

2004

Strachan, Alejandro and van Duin, Adri C. T. and Goddard, William A., III (2004) Initial Chemical Events in the Energetic Material RDX under Shock Loading: Role of Defects. In: SHOCK COMPRESSION OF CONDENSED MATTER - 2003: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, Portland, Oregon, 20-25 July 2003. American Institute of Physics Conference Proceedings. No.706. American Institute of Physics , Melville, NY, pp. 895-898. ISBN 0-7354-0181-0. https://resolver.caltech.edu/CaltechAUTHORS:STRAaipcp04

Zhang, Qing and Çağin, Tahir and van Duin, Adri et al. (2004) Adhesion and nonwetting-wetting transition in the Al/alpha-Al_2O_3 interface. Physical Review B, 69 (4). Art. No. 045423. ISSN 0163-1829. https://resolver.caltech.edu/CaltechAUTHORS:ZHAprb04

2003

van Duin, Adri C. T. and Strachan, Alejandro and Stewman, Shannon et al. (2003) ReaxFF_(SiO) Reactive Force Field for Silicon and Silicon Oxide Systems. Journal of Physical Chemistry A, 107 (19). pp. 3803-3811. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170630-130928587

2001

van Duin, Adri C. T. and Dasgupta, Siddharth and Lorant, François et al. (2001) ReaxFF: A Reactive Force Field for Hydrocarbons. Journal of Physical Chemistry A, 105 (41). pp. 9396-9409. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170516-135118078

This list was generated on Tue Oct 15 21:05:34 2019 PDT.