Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton

Condensed Phase ◽

Force Fields ◽

Reactive Force ◽

Reactive Force Fields ◽

Understanding the phase separation of N2/H2O and CO2/H2O binary systems through reactive force fields-based molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.5066585 ◽

2018 ◽

Vol 124 (23) ◽

pp. 235901 ◽

Cited By ~ 1

Author(s):

Li Lv ◽

Li Zhang ◽

Mingli Yang

Keyword(s):

Molecular Dynamics ◽

Phase Separation ◽

Binary Systems ◽

Force Fields ◽

Reactive Force ◽

Reactive Force Fields ◽

Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

The Journal of Chemical Physics ◽

10.1063/1.4985903 ◽

2017 ◽

Vol 147 (16) ◽

pp. 161719 ◽

Cited By ~ 9

Author(s):

Chen Chen ◽

Christopher Arntsen ◽

Gregory A. Voth

Keyword(s):

Experimental Data ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Force Fields ◽

Dynamics Simulation ◽

Reactive Force ◽

Reactive Force Fields

Molecular dynamics simulations based on reactive force-fields for surface chemical reactions

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.03.012 ◽

2012 ◽

Vol 990 ◽

pp. 152-158 ◽

Cited By ~ 7

Author(s):

X.J. Shen ◽

Y. Xiao ◽

W. Dong ◽

X.H. Yan ◽

H.F. Busnengo

Keyword(s):

Molecular Dynamics ◽

Chemical Reactions ◽

Force Fields ◽

Surface Chemical ◽

Reactive Force ◽

Reactive Force Fields ◽

Surface Chemical Reactions ◽

Bond-order reactive force fields for molecular dynamics simulations of crystalline silica

Computational Materials Science ◽

10.1016/j.commatsci.2015.09.042 ◽

2016 ◽

Vol 111 ◽

pp. 269-276 ◽

Cited By ~ 10

Author(s):

Benjamin J. Cowen ◽

Mohamed S. El-Genk

Keyword(s):

Molecular Dynamics ◽

Bond Order ◽

Force Fields ◽

Crystalline Silica ◽

Reactive Force ◽

Reactive Force Fields ◽

Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10441 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1698-1704 ◽

Cited By ~ 1

Author(s):

Peng Gao ◽

Zhenguo Huang ◽

Haibo Yu

Keyword(s):

Molecular Dynamics ◽

Force Fields ◽

Reactive Force ◽

Reactive Force Fields ◽

ChemInform Abstract: Molecular Dynamics Simulations Based on Reactive Force-Fields for Surface Chemical Reactions

ChemInform ◽

10.1002/chin.201230279 ◽

2012 ◽

Vol 43 (30) ◽

pp. no-no

Author(s):

X. J. Shen ◽

Y. Xiao ◽

W. Dong ◽

X. H. Yan ◽

H. F. Busnengo

Keyword(s):

Molecular Dynamics ◽

Chemical Reactions ◽

Force Fields ◽

Surface Chemical ◽

Reactive Force ◽

Reactive Force Fields ◽

Surface Chemical Reactions ◽

Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields

Journal of the American Ceramic Society ◽

10.1111/jace.17059 ◽

2020 ◽

Vol 103 (6) ◽

pp. 3676-3690 ◽

Cited By ~ 2

Author(s):

Thiruvilla S. Mahadevan ◽

Jincheng Du

Keyword(s):

Molecular Dynamics ◽

Sodium Silicate ◽

Silicate Glass ◽

Reaction Mechanisms ◽

Force Fields ◽

Reactive Force ◽

Reactive Force Fields ◽

Dynamics Simulations ◽

Glass Surfaces

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 3

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Thermodynamic Stability ◽

Dynamics Simulations ◽

Magnetic States

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Cited By ~ 25

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Active Species ◽