Highlights in Theoretical Chemistry - Thom H. Dunning, Jr.
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Published By Springer Berlin Heidelberg

9783662470503, 9783662470510

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Quantitative estimation of uncertainties from wavefunction diagnostics

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_28 ◽

2015 ◽

pp. 307-318 ◽

Cited By ~ 3

Author(s):

Matthew K. Sprague ◽

Karl K. Irikura

Keyword(s):

Quantitative Estimation ◽

Estimation Of Uncertainties

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Thom H. Dunning, Jr.: Contributions to chemical theory and computing

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_1 ◽

2015 ◽

pp. 1-4

Author(s):

Angela K. Wilson ◽

Kirk A. Peterson ◽

David E. Woon

Keyword(s):

Chemical Theory

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Quantum Monte Carlo investigation of the H-shift and O2-loss channels of cis-2-butene-1-peroxy radical

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_32 ◽

2014 ◽

pp. 355-357

Author(s):

Zhiping Wang ◽

Dmitry Yu Zubarev ◽

William A. Lester

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Peroxy Radical ◽

Monte Carlo Investigation

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Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_18 ◽

2014 ◽

pp. 203-212

Author(s):

Varun Rishi ◽

Ajith Perera ◽

Rodney Bartlett

Keyword(s):

Transition Metal ◽

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

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Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_19 ◽

2014 ◽

pp. 213-222

Author(s):

Hui Wang ◽

Dong Die ◽

Hongyan Wang ◽

Yaoming Xie ◽

R. Bruce King ◽

...

Keyword(s):

Molecular Orbital ◽

Multiple Bonding ◽

Metal Metal ◽

Iron Manganese

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Simulating Cl K-edge X-ray absorption spectroscopy in MCl6 2- (M = U, Np, Pu) complexes and UOCl5 - using time-dependent density functional theory

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_22 ◽

2014 ◽

pp. 247-253

Author(s):

Niranjan Govind ◽

Wibe A. de Jong

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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The infrared spectra of C96H25 compared with that of C96H24

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_15 ◽

2014 ◽

pp. 165-172

Author(s):

Charles W. Bauschlicher ◽

Alessandra Ricca

Keyword(s):

Infrared Spectra

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Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_30 ◽

2014 ◽

pp. 329-340

Author(s):

Evangelos Miliordos ◽

Sotiris S. Xantheas

Keyword(s):

Alkaline Earth

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Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_21 ◽

2014 ◽

pp. 233-246

Author(s):

Manoj K. Kesharwani ◽

Jan M. L. Martin

Keyword(s):

Transition Metal ◽

Basis Sets ◽

Coupled Cluster ◽

Late Transition Metal ◽

Approximate Methods ◽

Explicitly Correlated ◽

Late Transition ◽

And Performance

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Properties of local vibrational modes: the infrared intensity

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_14 ◽

2014 ◽

pp. 149-163

Author(s):

Wenli Zou ◽

Dieter Cremer

Keyword(s):

Vibrational Modes ◽

Infrared Intensity ◽

Local Vibrational Modes

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Highlights in Theoretical Chemistry - Thom H. Dunning, Jr.Latest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer Berlin Heidelberg

Quantitative estimation of uncertainties from wavefunction diagnostics

Thom H. Dunning, Jr.: Contributions to chemical theory and computing

Quantum Monte Carlo investigation of the H-shift and O2-loss channels of cis-2-butene-1-peroxy radical

Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods

Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium

Simulating Cl K-edge X-ray absorption spectroscopy in MCl6 2- (M = U, Np, Pu) complexes and UOCl5 - using time-dependent density functional theory

The infrared spectra of C96H25 compared with that of C96H24

Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters

Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods

Properties of local vibrational modes: the infrared intensity

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr.
Latest Publications