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Journal of Chemical Theory and Computation
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June 25, 2026
A Cautionary Tale: Failure of the Valence CASSCF to Describe the Hallmark of Hydrogen Bonding
Long H Nguyen, Thom H Dunning, Sotiris S Xantheas
Accounts of Chemical Research
|
November 16, 2012
The first row anomaly and recoupled pair bonding in the halides of the late p-block elements
Thom H Dunning, David E Woon, Jeff Leiding, et al.
The Journal of Physical Chemistry. A
|
August 23, 2021
New Insights into the Remarkable Difference between CH<sub>5</sub><sup>-</sup> and SiH<sub>5</sub><sup></sup>
Thom H Dunning, Lu T Xu, Jasper V K Thompson
The Journal of Physical Chemistry. A
|
March 12, 2019
Spin-Coupled Generalized Valence Bond Description of Group 14 Species: The Carbon, Silicon and Germanium Hydrides, XH <sub>n</sub> ( n = 1-4)
Lu T Xu, Jasper V K Thompson, Thom H Dunning
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|
June 14, 2003
Promise and challenge of high-performance computing, with examples from molecular modelling
Thom H Dunning, Robert J Harrison, David Feller, et al.
The Journal of Physical Chemistry. A
|
March 8, 2021
Spin-Coupled Generalized Valence Bond Theory: New Perspect<b>i</b>ves on the Electronic Structure of Molecules and Chemical Bonds
Thom H Dunning, Lu T Xu, David L Cooper, et al.
The Journal of Physical Chemistry. A
|
February 25, 2016
Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory
Thom H Dunning, Lu T Xu, Tyler Y Takeshita, et al.
The Journal of Physical Chemistry. A
|
October 2, 2014
Insights into the electronic structure of disulfur tetrafluoride isomers from generalized valence bond theory
Beth A Lindquist, Alaina L Engdahl, David E Woon, et al.
Journal of Chemical Theory and Computation
|
November 22, 2015
Bonding in Sulfur-Oxygen Compounds-HSO/SOH and SOO/OSO: An Example of Recoupled Pair π Bonding
Beth A Lindquist, Tyler Y Takeshita, David E Woon, et al.
The Journal of Physical Chemistry. A
|
January 2, 2010
A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds
Charity Flener-Lovitt, David E Woon, Thom H Dunning, et al.
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of 6
Search research articles
Search
Showing results (41-50 of 51) with videos related to
Sort By:
Page
of 6
Journal of Chemical Theory and Computation
|
June 25, 2026
A Cautionary Tale: Failure of the Valence CASSCF to Describe the Hallmark of Hydrogen Bonding
Long H Nguyen, Thom H Dunning, Sotiris S Xantheas
Accounts of Chemical Research
|
November 16, 2012
The first row anomaly and recoupled pair bonding in the halides of the late p-block elements
Thom H Dunning, David E Woon, Jeff Leiding, et al.
The Journal of Physical Chemistry. A
|
August 23, 2021
New Insights into the Remarkable Difference between CH<sub>5</sub><sup>-</sup> and SiH<sub>5</sub><sup></sup>
Thom H Dunning, Lu T Xu, Jasper V K Thompson
The Journal of Physical Chemistry. A
|
March 12, 2019
Spin-Coupled Generalized Valence Bond Description of Group 14 Species: The Carbon, Silicon and Germanium Hydrides, XH <sub>n</sub> ( n = 1-4)
Lu T Xu, Jasper V K Thompson, Thom H Dunning
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|
June 14, 2003
Promise and challenge of high-performance computing, with examples from molecular modelling
Thom H Dunning, Robert J Harrison, David Feller, et al.
The Journal of Physical Chemistry. A
|
March 8, 2021
Spin-Coupled Generalized Valence Bond Theory: New Perspect<b>i</b>ves on the Electronic Structure of Molecules and Chemical Bonds
Thom H Dunning, Lu T Xu, David L Cooper, et al.
The Journal of Physical Chemistry. A
|
February 25, 2016
Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory
Thom H Dunning, Lu T Xu, Tyler Y Takeshita, et al.
The Journal of Physical Chemistry. A
|
October 2, 2014
Insights into the electronic structure of disulfur tetrafluoride isomers from generalized valence bond theory
Beth A Lindquist, Alaina L Engdahl, David E Woon, et al.
Journal of Chemical Theory and Computation
|
November 22, 2015
Bonding in Sulfur-Oxygen Compounds-HSO/SOH and SOO/OSO: An Example of Recoupled Pair π Bonding
Beth A Lindquist, Tyler Y Takeshita, David E Woon, et al.
The Journal of Physical Chemistry. A
|
January 2, 2010
A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds
Charity Flener-Lovitt, David E Woon, Thom H Dunning, et al.
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of 6