The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02186g ◽

2016 ◽

Vol 18 (32) ◽

pp. 22047-22061 ◽

Author(s):

Yoshio Nishimoto ◽

Dmitri G. Fedorov

Keyword(s):

Molecular Structure ◽

Molecular Orbital ◽

Continuum Model ◽

Density Functional ◽

Tight Binding ◽

Polarizable Continuum Model ◽

Orbital Method ◽

Molecular Orbital Method ◽

Polarizable Continuum ◽

Structure Of Proteins

The electronic gap in proteins is analyzed in detail, and it is shown that FMO-DFTB/PCM is efficient and accurate in describing the molecular structure of proteins in solution.

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The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)

Journal of Computational Chemistry ◽

10.1002/jcc.20406 ◽

2006 ◽

Vol 27 (8) ◽

pp. 976-985 ◽

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura ◽

Hui Li ◽

Jan H. Jensen ◽

Mark S. Gordon

Keyword(s):

Molecular Orbital ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Polarizable Continuum

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The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution

The Journal of Chemical Physics ◽

10.1063/1.1376127 ◽

2001 ◽

Vol 115 (1) ◽

pp. 62-72 ◽

Author(s):

Thom Vreven ◽

Benedetta Mennucci ◽

Clarissa O. da Silva ◽

Keiji Morokuma ◽

Jacopo Tomasi

Keyword(s):

Molecular Orbital ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Orbital Method ◽

Molecular Orbital Method ◽

Polarizable Continuum

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Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.4714601 ◽

2012 ◽

Vol 136 (20) ◽

pp. 204112 ◽

Author(s):

Takeshi Nagata ◽

Dmitri G. Fedorov ◽

Hui Li ◽

Kazuo Kitaura

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Second Order ◽

Orbital Method ◽

Molecular Orbital Method ◽

Moller Plesset ◽

Polarizable Continuum ◽

Plesset Perturbation Theory

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The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions

The Journal of Chemical Physics ◽

10.1063/5.0039520 ◽

2021 ◽

Vol 154 (11) ◽

pp. 111102

Author(s):

Yoshio Nishimoto ◽

Dmitri G. Fedorov

Keyword(s):

Boundary Conditions ◽

Molecular Orbital ◽

Density Functional ◽

Periodic Boundary ◽

Tight Binding ◽

Periodic Boundary Conditions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory

Journal of Computational Chemistry ◽

10.1002/jcc.21000 ◽

2008 ◽

Vol 29 (16) ◽

pp. 2667-2676 ◽

Author(s):

Mahito Chiba ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

Polarizable Continuum ◽

Dependent Density

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Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding

The Journal of Chemical Physics ◽

10.1063/1.5012935 ◽

2018 ◽

Vol 148 (6) ◽

pp. 064115 ◽

Author(s):

Yoshio Nishimoto ◽

Dmitri G. Fedorov

Keyword(s):

Molecular Orbital ◽

Density Functional ◽

Tight Binding ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b03713 ◽

2019 ◽

Vol 123 (26) ◽

pp. 5649-5659 ◽

Author(s):

Yoshio Nishimoto

Keyword(s):

Continuum Model ◽

Density Functional ◽

Tight Binding ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Tight Binding Method ◽

Polarizable Continuum

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Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.5b02490 ◽

2015 ◽

Vol 6 (24) ◽

pp. 5034-5039 ◽

Author(s):

Yoshio Nishimoto ◽

Hiroya Nakata ◽

Dmitri G. Fedorov ◽

Stephan Irle

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molecular Orbital ◽

Density Functional ◽

Large Scale ◽

Tight Binding ◽

Quantum Mechanical ◽

Orbital Method ◽

Molecular Orbital Method ◽

Dynamics Simulations

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Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

Journal of Chemical Theory and Computation ◽

10.1021/ct500489d ◽

2014 ◽

Vol 10 (11) ◽

pp. 4801-4812 ◽

Author(s):

Yoshio Nishimoto ◽

Dmitri G. Fedorov ◽

Stephan Irle

Keyword(s):

Molecular Orbital ◽

Density Functional ◽

Tight Binding ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding

Journal of Computational Chemistry ◽

10.1002/jcc.24693 ◽

2017 ◽

Vol 38 (7) ◽

pp. 406-418 ◽

Author(s):

Yoshio Nishimoto ◽

Dmitri G. Fedorov

Keyword(s):

Molecular Orbital ◽

Density Functional ◽

Tight Binding ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

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