Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations

Benjamin J. Schwartz; Eric R. Bittner; Oleg V. Prezhdo; Peter J. Rossky

doi:10.1063/1.471326

Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.471326 ◽

1996 ◽

Vol 104 (15) ◽

pp. 5942-5955 ◽

Cited By ~ 238

Author(s):

Benjamin J. Schwartz ◽

Eric R. Bittner ◽

Oleg V. Prezhdo ◽

Peter J. Rossky

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Isotope Effect ◽

Condensed Phase ◽

Quantum Decoherence ◽

Nonadiabatic Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

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

Crystal Growth & Design ◽

10.1021/acs.cgd.6b00052 ◽

2016 ◽

Vol 16 (4) ◽

pp. 2249-2259

Author(s):

Jean-Paul Becker ◽

Fan Wang ◽

Pascal Sonnet ◽

François-Yves Dupradeau

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Crystal Formation ◽

Dynamics Simulations ◽

Small Clusters

Download Full-text

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 ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Energetic Materials ◽

Dynamics Simulations

Download Full-text

Ring Polymer Surface Hopping: Incorporating Nuclear Quantum Effects into Nonadiabatic Molecular Dynamics Simulations

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.7b01343 ◽

2017 ◽

Vol 8 (13) ◽

pp. 3073-3080 ◽

Cited By ~ 23

Author(s):

Farnaz A. Shakib ◽

Pengfei Huo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Polymer Surface ◽

Quantum Effects ◽

Surface Hopping ◽

Nonadiabatic Molecular Dynamics ◽

Ring Polymer ◽

Dynamics Simulations ◽

Nuclear Quantum Effects

Download Full-text

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 ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Dynamics Simulations

Download Full-text

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 ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Phase Structure ◽

Structure Dynamics ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Nonadiabatic Molecular Dynamics Simulations of Correlated Electrons in Solution. 1. Full Configuration Interaction (CI) Excited-State Relaxation Dynamics of Hydrated Dielectrons

The Journal of Physical Chemistry B ◽

10.1021/jp055322+ ◽

2006 ◽

Vol 110 (19) ◽

pp. 9681-9691 ◽

Cited By ~ 4

Author(s):

Ross E. Larsen ◽

Benjamin J. Schwartz

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Molecular Dynamics Simulations ◽

Configuration Interaction ◽

Correlated Electrons ◽

Relaxation Dynamics ◽

Full Configuration Interaction ◽

Nonadiabatic Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

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 ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Force Fields ◽

Fixed Charge ◽

Dynamics Simulations

Download Full-text

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 ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Vibrational Relaxation ◽

Chemical Reactivity ◽

Simple Liquids ◽

Density Dependent ◽

Dynamics Simulations ◽

Phase Iv

Download Full-text

Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

Accounts of Chemical Research ◽

10.1021/ar500357y ◽

2015 ◽

Vol 48 (3) ◽

pp. 792-800 ◽

Cited By ~ 68

Author(s):

Ivano Tavernelli

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonadiabatic Molecular Dynamics ◽

Dynamics Simulations ◽

Theory And Experiments

Download Full-text

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 ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Multi Scale ◽

Dynamics Simulations

Download Full-text