Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method

Challenges and Advances in Computational Chemistry and Physics - Applications of Topological Methods in Molecular Chemistry ◽

10.1007/978-3-319-29022-5_13 ◽

2016 ◽

pp. 337-360 ◽

Author(s):

Yannick Carissan ◽

Nicolas Goudard ◽

Denis Hagebaum-Reignier ◽

Stéphane Humbel

Keyword(s):

Valence Bond ◽

Localized Structures ◽

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Excitation energies from time-dependent generalized valence bond method

Theoretical Chemistry Accounts ◽

10.1007/s00214-015-1718-3 ◽

2015 ◽

Vol 134 (10) ◽

Author(s):

Koushik Chatterjee ◽

Katarzyna Pernal

Keyword(s):

Valence Bond ◽

Time Dependent ◽

Excitation Energies ◽

Generalized Valence Bond ◽

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Excitation energies from time-dependent generalized valence bond method

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_26 ◽

2015 ◽

pp. 219-227

Author(s):

Koushik Chatterjee ◽

Katarzyna Pernal

Keyword(s):

Valence Bond ◽

Time Dependent ◽

Excitation Energies ◽

Generalized Valence Bond ◽

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Orbital‐based direct inversion in the iterative subspace for the generalized valence bond method

The Journal of Chemical Physics ◽

10.1063/1.468912 ◽

1995 ◽

Vol 102 (3) ◽

pp. 1251-1256 ◽

Author(s):

Irina V. Ionova ◽

Emily A. Carter

Keyword(s):

Valence Bond ◽

Direct Inversion ◽

Generalized Valence Bond ◽

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VBPCM: A Valence Bond Method that Incorporates a Polarizable Continuum Model

The Journal of Physical Chemistry A ◽

10.1021/jp049467c ◽

2004 ◽

Vol 108 (28) ◽

pp. 6017-6024 ◽

Author(s):

Lingchun Song ◽

Wei Wu ◽

Qianer Zhang ◽

Sason Shaik

Keyword(s):

Continuum Model ◽

Valence Bond ◽

Polarizable Continuum Model ◽

Polarizable Continuum ◽

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Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c05461 ◽

2020 ◽

Vol 124 (37) ◽

pp. 7585-7597

Author(s):

Ivan Scivetti ◽

Kakali Sen ◽

Alin M. Elena ◽

Ilian Todorov

Keyword(s):

Molecular Dynamics ◽

Constant Pressure ◽

Force Fields ◽

Valence Bond ◽

Reactive Molecular Dynamics ◽

Empirical Valence Bond ◽

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Non-Empirical Calculation of the π-Electronic Structure of Cyclobutadiene Molecule by Valence Bond Method

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.34.1686 ◽

1961 ◽

Vol 34 (11) ◽

pp. 1686-1688 ◽

Author(s):

Shozaburo Takekiyo

Keyword(s):

Electronic Structure ◽

Valence Bond ◽

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Density functional based parametrization of a valence bond method and its applications in quantum-classical molecular dynamics simulations of enzymatic reactions

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)60:6<1143::aid-qua4>3.0.co;2-# ◽

1996 ◽

Vol 60 (6) ◽

pp. 1143-1164 ◽

Author(s):

P. Grochowski ◽

B. Lesyng ◽

P. Ba?a ◽

J. A. McCammon

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Valence Bond ◽

Enzymatic Reactions ◽

Classical Molecular Dynamics ◽

Dynamics Simulations ◽

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A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems

The Journal of Chemical Physics ◽

10.1063/1.1881092 ◽

2005 ◽

Vol 122 (14) ◽

pp. 144105 ◽

Author(s):

Feng Wang ◽

Gregory A. Voth

Keyword(s):

Valence Bond ◽

Linear Scaling ◽

Aqueous Systems ◽

Empirical Valence Bond ◽

Self Consistent ◽

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Molecular mechanics-valence bond method for planar conjugated hydrocarbon cations

The Journal of Chemical Physics ◽

10.1063/1.2770719 ◽

2007 ◽

Vol 127 (13) ◽

pp. 134111 ◽

Author(s):

Katherine F. Hall ◽

Andrei M. Tokmachev ◽

Michael J. Bearpark ◽

Martial Boggio-Pasqua ◽

Michael A. Robb

Keyword(s):

Molecular Mechanics ◽

Valence Bond ◽

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Valence Bond Configuration Interaction: A Practical ab Initio Valence Bond Method That Incorporates Dynamic Correlation

The Journal of Physical Chemistry A ◽

10.1021/jp0141272 ◽

2002 ◽

Vol 106 (11) ◽

pp. 2721-2726 ◽

Author(s):

Wei Wu ◽

Lingchun Song ◽

Zexing Cao ◽

Qianer Zhang ◽

Sason Shaik

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Valence Bond ◽

Dynamic Correlation ◽

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