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There are 6106 results for: content related to: Parameterization of a reactive force field using a Monte Carlo algorithm

  1. Neural network and ReaxFF comparison for Au properties

    International Journal of Quantum Chemistry

    Volume 116, Issue 13, July 5, 2016, Pages: 979–987, Jacob R. Boes, Mitchell C. Groenenboom, John A. Keith and John R. Kitchin

    Version of Record online : 2 MAR 2016, DOI: 10.1002/qua.25115

  2. Reactive Molecular Dynamics Simulations of Sodium Silicate Glasses — Toward an Improved Understanding of the Structure

    International Journal of Applied Glass Science

    Volume 8, Issue 3, September 2017, Pages: 276–284, Yingtian Yu, Bu Wang, Mengyi Wang, Gaurav Sant and Mathieu Bauchy

    Version of Record online : 10 NOV 2016, DOI: 10.1111/ijag.12248

  3. Global optimization of parameters in the reactive force field ReaxFF for SiOH

    Journal of Computational Chemistry

    Volume 34, Issue 25, 30 September 2013, Pages: 2178–2189, Henrik R. Larsson, Adri C. T. van Duin and Bernd Hartke

    Version of Record online : 15 JUL 2013, DOI: 10.1002/jcc.23382

  4. Classical Reactive Molecular Dynamics Implementations: State of the Art

    ChemPhysChem

    Volume 13, Issue 5, April 10, 2012, Pages: 1127–1151, Dr. Karim Farah, Prof. Dr. Florian Müller-Plathe and Prof. Dr. Michael C. Böhm

    Version of Record online : 27 JAN 2012, DOI: 10.1002/cphc.201100681

  5. The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube

    Journal of Computational Chemistry

    Volume 36, Issue 21, August 5, 2015, Pages: 1587–1596, Benjamin D. Jensen, Kristopher E. Wise and Gregory M. Odegard

    Version of Record online : 12 JUN 2015, DOI: 10.1002/jcc.23970

  6. Calculation of Decomposition Products from Components of Gunpowder by using ReaxFF Reactive Force Field Molecular Dynamics and Thermodynamic Calculations of Equilibrium Composition

    Propellants, Explosives, Pyrotechnics

    Volume 39, Issue 6, December 2014, Pages: 830–837, Tomas L. Jensen, John F. Moxnes, Erik Unneberg and Ove Dullum

    Version of Record online : 13 AUG 2014, DOI: 10.1002/prep.201300198

  7. Strategies for modeling diverse chemical reactions in molecular dynamics simulations of cluster bombardment

    Surface and Interface Analysis

    Volume 43, Issue 1-2, January - February 2011, Pages: 126–128, Paul E. Kennedy, Barbara J. Garrison, Michael F. Russo and Adri C. T. van Duin

    Version of Record online : 27 MAY 2010, DOI: 10.1002/sia.3485

  8. Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction

    Journal of Computational Chemistry

    Volume 37, Issue 29, November 5, 2016, Pages: 2564–2572, Pierre O. Hubin, Denis Jacquemin, Laurence Leherte and Daniel P. Vercauteren

    Version of Record online : 4 SEP 2016, DOI: 10.1002/jcc.24481

  9. Efficient global optimization of reactive force-field parameters

    Journal of Computational Chemistry

    Volume 36, Issue 20, July 30, 2015, Pages: 1550–1561, Mark Dittner, Julian Müller, Hasan Metin Aktulga and Bernd Hartke

    Version of Record online : 17 JUN 2015, DOI: 10.1002/jcc.23966

  10. First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface

    Journal of Computational Chemistry

    Volume 34, Issue 23, 5 September 2013, Pages: 1982–1996, Takahiro Yamada, Donald K. Phelps and Adri C. T. van Duin

    Version of Record online : 26 JUN 2013, DOI: 10.1002/jcc.23320

  11. Carbon adsorption on and diffusion through the Fe(110) surface and in bulk: Developing a new strategy for the use of empirical potentials in complex material set-ups

    physica status solidi (b)

    Volume 254, Issue 2, February 2017, Iwan Halim Sahputra, Aurab Chakrabarty, Oscar Restrepo, Othmane Bouhali, Normand Mousseau, Charlotte S. Becquart and Fedwa El-Mellouhi

    Version of Record online : 9 DEC 2016, DOI: 10.1002/pssb.201600408

  12. An analytical bond-order potential for carbon

    Journal of Computational Chemistry

    Volume 36, Issue 23, September 5, 2015, Pages: 1719–1735, X. W. Zhou, D. K. Ward and M. E. Foster

    Version of Record online : 27 MAY 2015, DOI: 10.1002/jcc.23949

  13. Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111)

    ChemPhysChem

    Volume 16, Issue 13, September 14, 2015, Pages: 2797–2802, Donato Fantauzzi, Dr. Jonathan E. Mueller, Lehel Sabo, Prof. Dr. Adri C. T. van Duin and Prof. Dr. Timo Jacob

    Version of Record online : 6 AUG 2015, DOI: 10.1002/cphc.201500527

  14. The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOx Catalyst

    Angewandte Chemie

    Volume 121, Issue 41, September 28, 2009, Pages: 7766–7770, Kimberly Chenoweth, Adri C. T. van Duin and William A. Goddard III

    Version of Record online : 8 SEP 2009, DOI: 10.1002/ange.200902574

  15. The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOx Catalyst

    Angewandte Chemie International Edition

    Volume 48, Issue 41, September 28, 2009, Pages: 7630–7634, Kimberly Chenoweth, Adri C. T. van Duin and William A. Goddard III

    Version of Record online : 8 SEP 2009, DOI: 10.1002/anie.200902574

  16. Chemical Stability of Carbon Nanotube Containers Loaded with Nitromethane: Reactive Molecular Dynamic Simulation

    Bulletin of the Korean Chemical Society

    Volume 38, Issue 1, January 2017, Pages: 116–119, Soo Gyeong Cho

    Version of Record online : 28 DEC 2016, DOI: 10.1002/bkcs.11034

  17. Comparing the mechanical response of di-, tri-, and tetra-functional resin epoxies with reactive molecular dynamics

    Journal of Polymer Science Part B: Polymer Physics

    Volume 56, Issue 3, February 1, 2018, Pages: 255–264, Matthew S. Radue, Benjamin D. Jensen, S. Gowtham, Danielle R. Klimek-McDonald, Julia A. King and Gregory M. Odegard

    Version of Record online : 4 NOV 2017, DOI: 10.1002/polb.24539

  18. Defined Host–Guest Chemistry on Nanocarbon for Sustained Inhibition of Cancer

    Small

    Volume 12, Issue 42, November 9, 2016, Pages: 5845–5861, Fatemeh Ostadhossein, Santosh K. Misra, Prabuddha Mukherjee, Alireza Ostadhossein, Enrique Daza, Saumya Tiwari, Shachi Mittal, Mark C. Gryka, Rohit Bhargava and Dipanjan Pan

    Version of Record online : 22 AUG 2016, DOI: 10.1002/smll.201601161

  19. Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Akarsh Verma, Avinash Parashar and M. Packirisamy

    Version of Record online : 13 NOV 2017, DOI: 10.1002/wcms.1346

  20. Recent developments of first-principles force fields

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 7, Issue 1, January/February 2017, Lei Sun and Wei-Qiao Deng

    Version of Record online : 7 SEP 2016, DOI: 10.1002/wcms.1282