Collection
Dunning Festschrift Collection
- Submission status
- Closed
Thom H. Dunning, Jr., provides an outstanding example of success in science, computing, and scientific leadership. From his scientific contributions to knowledge to his developments and accomplishments that have enabled discovery, Thom’s influence upon science, computing, and the scientific community has been significant.
Articles (34 in this collection)
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Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets
Authors
- David Feller
- Kirk A. Peterson
- Branko Ruscic
- Content type: Erratum
- Published: 14 October 2015
- Article: 130
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Thom H. Dunning, Jr.: Contributions to chemical theory and computing
Authors
- Angela K. Wilson
- Kirk A. Peterson
- David E. Woon
- Content type: Introduction
- Published: 27 December 2014
- Article: 1
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Quantum Monte Carlo investigation of the H-shift and O2-loss channels of cis-2-butene-1-peroxy radical
Authors
- Zhiping Wang
- Dmitry Yu Zubarev
- William A. Lester Jr.
- Content type: Regular Article
- Published: 12 August 2014
- Article: 1541
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Quantitative estimation of uncertainties from wavefunction diagnostics
Authors
- Matthew K. Sprague
- Karl K. Irikura
- Content type: Regular Article
- Published: 07 August 2014
- Article: 1544
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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
Authors
- Varun Rishi
- Ajith Perera
- Rodney Bartlett
- Content type: Regular Article
- Published: 22 June 2014
- Article: 1515
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Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium
Authors (first, second and last of 6)
- Hui Wang
- Dong Die
- Henry F. Schaefer III
- Content type: Regular Article
- Published: 26 February 2014
- Article: 1459
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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
Authors
- Niranjan Govind
- Wibe A. de Jong
- Content type: Regular Article
- Published: 21 February 2014
- Article: 1463
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The infrared spectra of C96H25 compared with that of C96H24
Authors
- Charles W. Bauschlicher Jr.
- Alessandra Ricca
- Content type: Regular Article
- Published: 08 February 2014
- Article: 1454
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Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters
Authors
- Evangelos Miliordos
- Sotiris S. Xantheas
- Content type: Regular Article
- Published: 07 February 2014
- Article: 1450
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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
Authors
- Manoj K. Kesharwani
- Jan M. L. Martin
- Content type: Regular Article
- Published: 05 February 2014
- Article: 1452
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Properties of local vibrational modes: the infrared intensity
Authors
- Wenli Zou
- Dieter Cremer
- Content type: Regular Article
- Published: 01 February 2014
- Article: 1451
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Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory
Authors
- Konstantinos D. Vogiatzis
- Robin Haunschild
- Wim Klopper
- Content type: Regular Article
- Published: 30 January 2014
- Article: 1446
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Computing optical rotation via an N-body approach
Authors
- Taylor J. Mach
- T. Daniel Crawford
- Content type: Regular Article
- Published: 25 January 2014
- Article: 1449
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Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4
Authors
- P. Jerabek
- G. Frenking
- Content type: Regular Article
- Published: 23 January 2014
- Article: 1447
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On the mutual exclusion of variationality and size consistency
Authors
- So Hirata
- Ireneusz Grabowski
- Content type: Regular Article
- Published: 23 January 2014
- Article: 1440
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Negative electron affinities from conventional electronic structure methods
Authors
- Kenneth D. Jordan
- Vamsee K. Voora
- Jack Simons
- Content type: Regular Article
- Published: 14 January 2014
- Article: 1445
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The V state of ethylene: valence bond theory takes up the challenge
Authors (first, second and last of 5)
- Wei Wu
- Huaiyu Zhang
- Philippe C. Hiberty
- Content type: Regular Article
- Published: 09 January 2014
- Article: 1441
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The nature of the SO bond of chlorinated sulfur–oxygen compounds
Authors
- Beth A. Lindquist
- Thom H. Dunning Jr.
- Content type: Regular Article
- Open Access
- Published: 08 January 2014
- Article: 1443
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Accurate first principles calculations on chlorine fluoride ClF and its ions ClF±
Authors
- Athanassios A. Vassilakis
- Apostolos Kalemos
- Aristides Mavridis
- Content type: Regular Article
- Published: 07 January 2014
- Article: 1436
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Bonding in PF2Cl, PF3Cl, and PF4Cl: insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model
Authors
- Jeff Leiding
- David E. Woon
- Thom H. Dunning Jr.
- Content type: Regular Article
- Published: 31 December 2013
- Article: 1428
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What makes differences between intra- and inter-molecular charge transfer excitations in conjugated long-chained polyene? EOM-CCSD and LC-BOP study
Authors
- Jong-Won Song
- Kimihiko Hirao
- Content type: Regular Article
- Published: 20 December 2013
- Article: 1438
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Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements
Authors
- David H. Bross
- Kirk A. Peterson
- Content type: Regular Article
- Published: 17 December 2013
- Article: 1434
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Stacking of the mutagenic DNA base analog 5-bromouracil
Authors
- Leo F. Holroyd
- Tanja van Mourik
- Content type: Regular Article
- Published: 14 December 2013
- Article: 1431
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Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost
Authors
- Bun Chan
- Leo Radom
- Content type: Regular Article
- Published: 10 December 2013
- Article: 1426
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Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction
Authors (first, second and last of 4)
- Lawrence B. Harding
- Stephen J. Klippenstein
- Ron Shepard
- Content type: Regular Article
- Published: 08 December 2013
- Article: 1429
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Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2
Authors (first, second and last of 4)
- Jeffery S. Boschen
- Daniel Theis
- Theresa L. Windus
- Content type: Regular Article
- Published: 07 December 2013
- Article: 1425
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The mechanism of the cycloaddition reaction of 1,3-dipole molecules with acetylene: an investigation with the unified reaction valley approach
Authors (first, second and last of 4)
- Marek Freindorf
- Thomas Sexton
- Dieter Cremer
- Content type: Regular Article
- Published: 04 December 2013
- Article: 1423
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Modern valence-bond description of aromatic annulene ions
Authors
- Peter B. Karadakov
- David L. Cooper
- Content type: Regular Article
- Published: 26 November 2013
- Article: 1421
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Improved accuracy benchmarks of small molecules using correlation consistent basis sets
Authors
- David Feller
- Kirk A. Peterson
- Branko Ruscic
- Content type: Regular Article
- Published: 22 November 2013
- Article: 1407
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Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values
Authors
- Branko Ruscic
- David Feller
- Kirk A. Peterson
- Content type: Regular Article
- Open Access
- Published: 22 November 2013
- Article: 1415
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A perspective on the localizability of Hartree–Fock orbitals
Authors (first, second and last of 4)
- Ida-Marie Høyvik
- Kasper Kristensen
- Poul Jørgensen
- Content type: Regular Article
- Published: 19 November 2013
- Article: 1417
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All electron ab initio calculations on the ScTi molecule: a really hard nut to crack
Authors
- Apostolos Kalemos
- Aristides Mavridis
- Content type: Regular Article
- Published: 05 November 2013
- Article: 1408
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MULTIMODE calculations of the infrared spectra of H 7 + and D 7 + using ab initio potential energy and dipole moment surfaces
Authors
- Chen Qu
- Rita Prosmiti
- Joel M. Bowman
- Content type: Regular Article
- Published: 31 October 2013
- Article: 1413