A New Approach to Reactive Potentials with Fluctuating Charges:  Quadratic Valence-Bond Model

Jorge Morales; Todd J. Martínez

doi:10.1021/jp0369342

A New Approach to Reactive Potentials with Fluctuating Charges: Quadratic Valence-Bond Model

The Journal of Physical Chemistry A ◽

10.1021/jp0369342 ◽

2004 ◽

Vol 108 (15) ◽

pp. 3076-3084 ◽

Cited By ~ 29

Author(s):

Jorge Morales ◽

Todd J. Martínez

Keyword(s):

Valence Bond ◽

New Approach ◽

Bond Model

Download Full-text

The Chemical Bond in Inorganic Chemistry: the Valence Bond Model By I. David Brown (McMaster University). Oxford University Press: New York. 2002. xii +278 pp. $130.00. ISBN 0-19-850870-0.

Journal of the American Chemical Society ◽

10.1021/ja025226b ◽

2002 ◽

Vol 124 (42) ◽

pp. 12633-12633

Author(s):

Jamie L. Manson

Keyword(s):

Inorganic Chemistry ◽

New York ◽

Chemical Bond ◽

Valence Bond ◽

Oxford University ◽

Bond Model ◽

Oxford University Press ◽

Mcmaster University

Download Full-text

Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model

The Journal of Chemical Physics ◽

10.1063/1.3069296 ◽

2009 ◽

Vol 130 (8) ◽

pp. 084103 ◽

Cited By ~ 40

Author(s):

David W. Small ◽

Martin Head-Gordon

Keyword(s):

Electron Spin ◽

Valence Bond ◽

Bond Breaking ◽

Spin Vector ◽

Bond Model

Download Full-text

A New Approach to Valence Bond Calculations: CASVB

Quantum Systems in Chemistry and Physics. Trends in Methods and Applications - Topics in Molecular Organization and Engineering ◽

10.1007/978-94-011-4894-8_5 ◽

1997 ◽

pp. 67-85

Author(s):

Thorstein Thorsteinsson ◽

David L. Cooper ◽

Joseph Gerratt ◽

Mario Raimondi

Keyword(s):

Valence Bond ◽

New Approach

Download Full-text

A novel formulation of an approximate valence bond model (AVB2) and its application to the tautomeric forms of porphyrin and porphycene

Journal of Molecular Modeling ◽

10.1007/s00894-019-4022-7 ◽

2019 ◽

Vol 25 (6) ◽

Author(s):

Marta Hallay-Suszek ◽

Paweł Grochowski ◽

Bogdan Lesyng

Keyword(s):

Valence Bond ◽

Bond Model ◽

Tautomeric Forms

Download Full-text

ChemInform Abstract: THE ELECTRONIC STRUCTURE OF PYRAZINE, A VALENCE BOND MODEL FOR LONE PAIR INTERACTIONS

Chemischer Informationsdienst ◽

10.1002/chin.197526089 ◽

1975 ◽

Vol 6 (26) ◽

Author(s):

WILLARD R. WADT ◽

WILLIAM A. III GODDARD

Keyword(s):

Electronic Structure ◽

Valence Bond ◽

Lone Pair ◽

Bond Model ◽

Lone Pair Interactions ◽

Pair Interactions

Download Full-text

Simulation of Chemical Reactions in Solution Using an AB Initio Molecular Orbital-Valence Bond Model

Theoretical Methods in Condensed Phase Chemistry - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46949-9_9 ◽

2005 ◽

pp. 247-268 ◽

Cited By ~ 6

Author(s):

Jiali Gao ◽

Yirong Mo

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Chemical Reactions ◽

Valence Bond ◽

Bond Model

Download Full-text

A Valence Bond Model to Evaluate Electronic Parameters for Charge Transport in Organic Aggregates

10.1063/1.2836066 ◽

2007 ◽

Author(s):

Philippe Aurel ◽

Alain Fritsch ◽

Laurent Ducasse ◽

Mathieu Linares ◽

Jéro^me Cornil ◽

...

Keyword(s):

Charge Transport ◽

Valence Bond ◽

Bond Model ◽

Electronic Parameters

Download Full-text

Unusual frequency increases of the CC stretching mode of polyenes and of the Kekulé mode of benzene in S1states: application of a simple valence bond model

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9969203481 ◽

1996 ◽

Vol 92 (19) ◽

pp. 3481-3486 ◽

Cited By ~ 2

Author(s):

Toshio Kamisuki ◽

Masaaki Taya ◽

Shiro Maeda

Keyword(s):

Valence Bond ◽

Bond Model

Download Full-text

Fluxoid quantization in the resonating-valence-bond model

Physical Review B ◽

10.1103/physrevb.36.7187 ◽

1987 ◽

Vol 36 (13) ◽

pp. 7187-7189 ◽

Cited By ~ 24

Author(s):

D. J. Thouless

Keyword(s):

Valence Bond ◽

Bond Model ◽

Resonating Valence Bond ◽

Fluxoid Quantization

Download Full-text

Effect of disorder on the resonating-valence-bond model of high-temperature superconductivity: Relationship to experiments

Physical Review B ◽

10.1103/physrevb.37.3389 ◽

1988 ◽

Vol 37 (7) ◽

pp. 3389-3395 ◽

Cited By ~ 39

Author(s):

L. Coffey ◽

D. L. Cox

Keyword(s):

High Temperature ◽

High Temperature Superconductivity ◽

Valence Bond ◽

Bond Model ◽

Resonating Valence Bond ◽

Effect Of Disorder

Download Full-text