An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides

Pradeep R. Varadwaj; Arpita Varadwaj; Gilles H. Peslherbe

doi:10.1002/jcc.23043

An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides

Journal of Computational Chemistry ◽

10.1002/jcc.23043 ◽

2012 ◽

Vol 33 (26) ◽

pp. 2073-2082 ◽

Cited By ~ 10

Author(s):

Pradeep R. Varadwaj ◽

Arpita Varadwaj ◽

Gilles H. Peslherbe

Keyword(s):

Physical Chemistry ◽

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Hydrogen Halides ◽

Intermolecular Complexes

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Advanced Series in Physical Chemistry, Volume 2: Modern Electronic Structure Theory, Parts I and II Edited by David R. Yarkony (Johns Hopkins University). World Scientific: London, 1995. Part I: xiii + 721 pp. $89.00. ISBN 981-02-2987-9. Part II: xiii + 741 pp. $89.00. ISBN 981-02-2988-7.

Journal of the American Chemical Society ◽

10.1021/ja9655754 ◽

1996 ◽

Vol 118 (50) ◽

pp. 12870-12871

Author(s):

Leland C. Allen

Keyword(s):

Physical Chemistry ◽

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

World Scientific ◽

Johns Hopkins University

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Berry Phases in Electronic Structure Theory

10.1017/9781316662205 ◽

2018 ◽

Cited By ~ 81

Author(s):

David Vanderbilt

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Berry Phases

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ChemInform Abstract: Direct Chemical Dynamics Simulations: Coupling of Classical and Quasiclassical Trajectories with Electronic Structure Theory

ChemInform ◽

10.1002/chin.201348274 ◽

2013 ◽

Vol 44 (48) ◽

pp. no-no

Author(s):

Manikandan Paranjothy ◽

Rui Sun ◽

Yu Zhuang ◽

William L. Hase

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Chemical Dynamics ◽

Quasiclassical Trajectories ◽

Dynamics Simulations

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A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory

Journal of Computational Chemistry ◽

10.1002/jcc.23935 ◽

2015 ◽

Vol 36 (18) ◽

pp. 1390-1398 ◽

Cited By ~ 5

Author(s):

Alexander K. H. Weiss ◽

Christian Ochsenfeld

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Boys Function

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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

Chemical Reviews ◽

10.1021/acs.chemrev.5b00648 ◽

2016 ◽

Vol 116 (9) ◽

pp. 5567-5613 ◽

Cited By ~ 172

Author(s):

Gregory J. O. Beran

Keyword(s):

Electronic Structure ◽

Molecular Crystals ◽

Electronic Structure Theory ◽

Structure Theory

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Occupation probabilities as variables in electronic structure theory: cooper pairing, OP-NSOFT-Cs,t, and the homogeneous electron liquid

The European Physical Journal B ◽

10.1140/epjb/e2018-90242-2 ◽

2018 ◽

Vol 91 (10) ◽

Cited By ~ 1

Author(s):

Ralph Gebauer ◽

Morrel H. Cohen ◽

Roberto Car

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Cooper Pairing

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Electronic structure theory for small metallic particles

Heterogeneous Atmospheric Chemistry - Geophysical Monograph Series ◽

10.1029/gm026p0077 ◽

1982 ◽

pp. 77-86

Author(s):

R. P. Messmer

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Metallic Particles

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The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Computer Physics Communications ◽

10.1016/j.cpc.2013.11.011 ◽

2014 ◽

Vol 185 (3) ◽

pp. 1074-1080 ◽

Cited By ~ 59

Author(s):

Upakarasamy Lourderaj ◽

Rui Sun ◽

Swapnil C. Kohale ◽

George L. Barnes ◽

Wibe A. de Jong ◽

...

Keyword(s):

Electronic Structure ◽

Software Package ◽

Electronic Structure Theory ◽

Structure Theory ◽

Chemical Dynamics ◽

Tight Coupling ◽

Dynamics Simulations

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On the use of many-body perturbation theory and quantum-electrodynamics in molecular electronic structure theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00477-8 ◽

2001 ◽

Vol 547 (1-3) ◽

pp. 279-291 ◽

Cited By ~ 12

Author(s):

S. Wilson

Keyword(s):

Perturbation Theory ◽

Electronic Structure ◽

Quantum Electrodynamics ◽

Electronic Structure Theory ◽

Structure Theory ◽

Many Body ◽

Molecular Electronic ◽

Many Body Perturbation Theory ◽

Molecular Electronic Structure

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The Parameter I – A in Electronic Structure Theory

Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set ◽

10.1201/b15083-29 ◽

2020 ◽

pp. 466-475

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory

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