β-Hematin Crystal Formation: New Insights from Molecular Dynamics Simulations of Small Clusters in Condensed Phase

Condensed Phase ◽

Crystal Formation ◽

Dynamics Simulations ◽

Small Clusters

Laminar, cellular, transverse, and multiheaded pulsating detonations in condensed phase energetic materials from molecular dynamics simulations

Physical Review E ◽

10.1103/physreve.90.033312 ◽

2014 ◽

Vol 90 (3) ◽

Cited By ~ 10

Author(s):

Vasily V. Zhakhovsky ◽

Mikalai M. Budzevich ◽

Aaron C. Landerville ◽

Ivan I. Oleynik ◽

Carter T. White

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Energetic Materials ◽

A force field for acetone: the transition from small clusters to liquid phase investigated by molecular dynamics simulations

Theoretical Chemistry Accounts ◽

10.1007/s00214-016-1914-9 ◽

2016 ◽

Vol 135 (7) ◽

Cited By ~ 11

Author(s):

N. Faginas Lago ◽

M. Albertí ◽

A. Lombardi ◽

F. Pirani

Keyword(s):

Molecular Dynamics ◽

Liquid Phase ◽

Force Field ◽

Dynamics Simulations ◽

Small Clusters

Initial Decomposition of the Condensed-Phase β-HMX under Shock Waves: Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp309120t ◽

2012 ◽

Vol 116 (46) ◽

pp. 13696-13704 ◽

Cited By ~ 50

Author(s):

Ni-Na Ge ◽

Yong-Kai Wei ◽

Guang-Fu Ji ◽

Xiang-Rong Chen ◽

Feng Zhao ◽

...

Keyword(s):

Molecular Dynamics ◽

Shock Waves ◽

Condensed Phase ◽

Mixed Quantum/Classical Molecular Dynamics Simulations of the Hydrated Dielectron: The Role of Exchange in Condensed-Phase Structure, Dynamics, and Spectroscopy

The Journal of Physical Chemistry B ◽

10.1021/jp048951c ◽

2004 ◽

Vol 108 (31) ◽

pp. 11760-11773 ◽

Cited By ~ 9

Author(s):

Ross E. Larsen ◽

Benjamin J. Schwartz

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Phase Structure ◽

Structure Dynamics ◽

Classical Molecular Dynamics ◽

Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.8b00042 ◽

2018 ◽

Vol 58 (3) ◽

pp. 565-578 ◽

Cited By ~ 54

Author(s):

Sereina Riniker

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Force Fields ◽

Fixed Charge ◽

Studies of chemical reactivity in the condensed phase. IV. Density dependent molecular dynamics simulations of vibrational relaxation in simple liquids

The Journal of Chemical Physics ◽

10.1063/1.455341 ◽

1988 ◽

Vol 89 (11) ◽

pp. 6687-6696 ◽

Cited By ~ 67

Author(s):

J. K. Brown ◽

C. B. Harris ◽

John C. Tully

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Vibrational Relaxation ◽

Chemical Reactivity ◽

Simple Liquids ◽

Density Dependent ◽

Dynamics Simulations ◽

Phase Iv

Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique

Journal of Molecular Modeling ◽

10.1007/s00894-014-2350-1 ◽

2014 ◽

Vol 20 (7) ◽

Cited By ~ 12

Author(s):

Ni-Na Ge ◽

Yong-Kai Wei ◽

Feng Zhao ◽

Xiang-Rong Chen ◽

Guang-Fu Ji

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Multi Scale ◽

Molecular dynamics simulations of plasma crystal formation including wake effects

IEEE Transactions on Plasma Science ◽

10.1109/27.923702 ◽

2001 ◽

Vol 29 (2) ◽

pp. 247-255 ◽

Cited By ~ 19

Author(s):

J.E. Hammerberg ◽

D.S. Lemons ◽

M.S. Murillo ◽

D. Winske

Keyword(s):

Molecular Dynamics ◽

Crystal Formation ◽

Wake Effects ◽

Plasma Crystal ◽

Anisotropic Responses and Initial Decomposition of Condensed-Phase β-HMX under Shock Loadings via Molecular Dynamics Simulations in Conjunction with Multiscale Shock Technique

The Journal of Physical Chemistry B ◽

10.1021/jp502432g ◽

2014 ◽

Vol 118 (29) ◽

pp. 8691-8699 ◽

Cited By ~ 25

Author(s):

Ni-Na Ge ◽

Yong-Kai Wei ◽

Zhen-Fei Song ◽

Xiang-Rong Chen ◽

Guang-Fu Ji ◽

...

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01112 ◽

2021 ◽

Author(s):

Lennard Böselt ◽

Moritz Thürlemann ◽

Sereina Riniker

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Condensed Phase ◽

Phase Systems ◽