ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems-Reference-Cited by-同舟云学术

ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems

Published:2003-04-23 Issue:19 Volume:107 Page:3803-3811
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

van Duin Adri C. T.¹,Strachan Alejandro¹,Stewman Shannon¹,Zhang Qingsong¹,Xu Xin¹,Goddard William A.¹

Affiliation:

1. Department of Fossil Fuels and Environmental Geochemistry, Drummond Building, University of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, and Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0276303

Reference44 articles.

1. Interatomic potentials for SiO2

2. First-Principles Interatomic Potential of Silica Applied to Molecular Dynamics

3. Interatomic force fields for silicas, aluminophosphates, and zeolites: Derivation based onab initiocalculations

4. Molecular modeling of zeolite structure. 2. Structure and dynamics of silica sodalite and silicate force field

5. A consistent molecular mechanics force field for all-silica zeolites

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