Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems

Michele Ceotto; Gary S. Ayton; Gregory A. Voth

doi:10.1021/ct7003275

Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems

Journal of Chemical Theory and Computation ◽

10.1021/ct7003275 ◽

2008 ◽

Vol 4 (4) ◽

pp. 560-568 ◽

Cited By ~ 5

Author(s):

Michele Ceotto ◽

Gary S. Ayton ◽

Gregory A. Voth

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Superposition State ◽

Phase Systems

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Fragment Molecular Orbital Nonadiabatic Molecular Dynamics for Condensed Phase Systems

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b05607 ◽

2016 ◽

Vol 120 (36) ◽

pp. 7205-7212 ◽

Cited By ~ 15

Author(s):

Ben Nebgen ◽

Oleg V. Prezhdo

Keyword(s):

Molecular Dynamics ◽

Molecular Orbital ◽

Condensed Phase ◽

Fragment Molecular Orbital ◽

Nonadiabatic Molecular Dynamics ◽

Phase Systems

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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 ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Phase Systems ◽

Dynamics Simulations

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ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01200 ◽

2021 ◽

Vol 17 (3) ◽

pp. 1653-1661

Author(s):

Momir Mališ ◽

Sandra Luber

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Nonadiabatic Molecular Dynamics ◽

Phase Systems

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Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching

The Journal of Chemical Physics ◽

10.1063/1.1739396 ◽

2004 ◽

Vol 120 (23) ◽

pp. 10896-10913 ◽

Cited By ~ 292

Author(s):

Sergei Izvekov ◽

Michele Parrinello ◽

Christian J. Burnham ◽

Gregory A. Voth

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Condensed Phase ◽

New Method ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Force Matching ◽

Effective Force ◽

Phase Systems

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Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00372 ◽

2020 ◽

Vol 16 (7) ◽

pp. 4071-4086 ◽

Cited By ~ 1

Author(s):

Momir Mališ ◽

Sandra Luber

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Surface Hopping ◽

Nonadiabatic Molecular Dynamics ◽

Phase Systems

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CRITICAL REVIEW OF METHODS FOR REGRESSION RATE MEASUREMENTS OF CONDENSED PHASE SYSTEMS

International Journal of Energetic Materials and Chemical Propulsion ◽

10.1615/intjenergeticmaterialschemprop.v3.i1-6.590 ◽

1994 ◽

Vol 3 (1-6) ◽

pp. 600-623 ◽

Cited By ~ 3

Author(s):

Vladimir E. Zarko ◽

Kenneth K. Kuo

Keyword(s):

Condensed Phase ◽

Critical Review ◽

Regression Rate ◽

Phase Systems

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IR spectroscopy of condensed phase systems: Can the environment induce vibrational mode coupling?

Chemical Physics Letters ◽

10.1016/j.cplett.2020.138168 ◽

2021 ◽

Vol 763 ◽

pp. 138168

Author(s):

Sara Del Galdo ◽

Massimiliano Aschi ◽

Andrea Amadei

Keyword(s):

Ir Spectroscopy ◽

Condensed Phase ◽

Mode Coupling ◽

Vibrational Mode ◽

Phase Systems

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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

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Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization

Journal of Chemical Theory and Computation ◽

10.1021/ct7000123 ◽

2007 ◽

Vol 3 (4) ◽

pp. 1499-1509 ◽

Cited By ~ 45

Author(s):

Daan P. Geerke ◽

Stephan Thiel ◽

Walter Thiel ◽

Wilfred F. van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Sn2 Reaction ◽

Solvent Polarization

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Efficient real-space configuration-interaction method for the simulation of multielectron mixed quantum and classical nonadiabatic molecular dynamics in the condensed phase

The Journal of Chemical Physics ◽

10.1063/1.1610438 ◽

2003 ◽

Vol 119 (15) ◽

pp. 7672-7684 ◽

Cited By ~ 8

Author(s):

Ross E. Larsen ◽

Benjamin J. Schwartz

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Configuration Interaction ◽

Real Space ◽

Interaction Method ◽

Configuration Interaction Method ◽

Nonadiabatic Molecular Dynamics

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