Fragment Molecular Orbital Nonadiabatic Molecular Dynamics for Condensed Phase Systems

Ben Nebgen; Oleg V. Prezhdo

doi:10.1021/acs.jpca.6b05607

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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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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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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Ab initioPath Integral Molecular Dynamics Based on Fragment Molecular Orbital Method

Journal of the Physical Society of Japan ◽

10.1143/jpsj.78.104723 ◽

2009 ◽

Vol 78 (10) ◽

pp. 104723 ◽

Cited By ~ 20

Author(s):

Takatoshi Fujita ◽

Hirofumi Watanabe ◽

Shigenori Tanaka

Keyword(s):

Molecular Dynamics ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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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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Solvatochromic Shifts of Uracil and Cytosine Using a Combined Multireference Configuration Interaction/Molecular Dynamics Approach and the Fragment Molecular Orbital Method†

The Journal of Physical Chemistry A ◽

10.1021/jp901601u ◽

2009 ◽

Vol 113 (45) ◽

pp. 12396-12403 ◽

Cited By ~ 47

Author(s):

Kurt A. Kistler ◽

Spiridoula Matsika

Keyword(s):

Molecular Dynamics ◽

Molecular Orbital ◽

Configuration Interaction ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Solvatochromic Shifts

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Three-Body Expansion and Generalized Dynamic Fragmentation Improve the Fragment Molecular Orbital-Based Molecular Dynamics (fMO-MD), An ab Initio MD Method

Biophysical Journal ◽

10.1016/j.bpj.2009.12.3113 ◽

2010 ◽

Vol 98 (3) ◽

pp. 573a

Author(s):

Yuto Komeiji ◽

Yuji Mochizuki ◽

Tatsuya Nakano

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Orbital ◽

Fragment Molecular Orbital ◽

Dynamic Fragmentation ◽

Ab Initio Md ◽

Three Body

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Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation

Journal of Computational Chemistry ◽

10.1002/jcc.21025 ◽

2009 ◽

Vol 30 (1) ◽

pp. 40-50 ◽

Cited By ~ 51

Author(s):

Yuto Komeiji ◽

Takeshi Ishikawa ◽

Yuji Mochizuki ◽

Hiroshi Yamataka ◽

Tatsuya Nakano

Keyword(s):

Molecular Dynamics ◽

Molecular Orbital ◽

Chemical Reactions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Explicit Solvation

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Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient

Journal of Chemical Theory and Computation ◽

10.1021/ct3007869 ◽

2012 ◽

Vol 8 (12) ◽

pp. 5008-5012 ◽

Cited By ~ 42

Author(s):

Kurt R. Brorsen ◽

Noriyuki Minezawa ◽

Feng Xu ◽

Theresa L. Windus ◽

Mark S. Gordon

Keyword(s):

Molecular Dynamics ◽

Molecular Orbital ◽

Fragment Molecular Orbital ◽

Energy Gradient

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Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1136-8 ◽

2012 ◽

Vol 131 (3) ◽

Cited By ~ 22

Author(s):

Takeshi Nagata ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Effective Potentials ◽

Fragment Molecular Orbital ◽

Dynamics Simulations

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Three-body expansion and generalized dynamic fragmentation improve the fragment molecular orbital-based molecular dynamics (FMO-MD)

Chemical Physics Letters ◽

10.1016/j.cplett.2009.11.045 ◽

2010 ◽

Vol 484 (4-6) ◽

pp. 380-386 ◽

Cited By ~ 45

Author(s):

Yuto Komeiji ◽

Yuji Mochizuki ◽

Tatsuya Nakano

Keyword(s):

Molecular Dynamics ◽

Molecular Orbital ◽

Fragment Molecular Orbital ◽

Dynamic Fragmentation ◽

Three Body

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