T. Dunning

发表

The International Exascale Software Project roadmap

John Shalf, Franck Cappello, Hiroshi Nakashima, 2011, Int. J. High Perform. Comput. Appl..

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

T. Dunning, R. Harrison, R. Kendall, 1992 .

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

Angela K. Wilson, Kirk A. Peterson, Thom H. Dunning, 2001 .

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

Angela K. Wilson, Kirk A. Peterson, Thom H. Dunning, 2011 .

The CO molecule: the role of basis set and correlation treatment in the calculation of molecular properties

Kirk A. Peterson, Thom H. Dunning, T. Dunning, 1997 .

Formaldehyde Molecule in a Gaussian Basis. One‐Electron Properties

V. McKoy, T. Dunning, N. Winter, 1968 .

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction

Kirk A. Peterson, Thom H. Dunning, David E. Woon, 1994 .

Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon

Thom H. Dunning, David E. Woon, T. Dunning, 1995 .

Scientific Grand Challenges: Discovery In Basic Energy Sciences: The Role of Computing at the Extreme Scale - August 13-15, 2009, Washington, D.C.

Giulia Galli, Thom Dunning, G. Galli, 2009 .

National Science Foundation Advisory Committee for CyberInfrastructure Task Force on Software for Science and Engineering

Mark Ellisman, J. Dongarra, T. Dunning, 2011 .

Effects of ligand electronegativity on recoupled pair bonds with application to sulfurane precursors.

B. A. Lindquist, T. Dunning, D. Woon, 2014, The journal of physical chemistry. A.

Theoretical estimate of the enthalpy of formation of sulfhydryl radical (HSO) and HSO-SOH isomerization energy

T. Dunning, S. Xantheas, 1993 .

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

Theoretical studies of the excited doublet states of SF and SCl and singlet states of SF2, SFCl, and SCl2.

T. Dunning, J. Leiding, D. Woon, 2012, The journal of physical chemistry. A.

Computational Chemistry in the Environmental Molecular Sciences Laboratory

Donald R. Jones, Robert J. Harrison, Karen Schuchardt, 1999 .

Nonempirical Calculations on Excited States: The Formaldehyde Molecule

V. McKoy, T. Dunning, 1968 .

Benchmark Calculations with Correlated Molecular Wave Functions. 11. Energetics of the Elementary Reactions F + H2, O + H2, and H‘ + HCl

T. Dunning, K. Peterson, 1997 .

Use of Mo/ller-Plesset perturbation theory in molecular calculations: Spectroscopic constants of first row diatomic molecules

T. Dunning, K. Peterson, 1998 .

The dissociation energies of NF(X 3Σ−) and NCl(X 3Σ−)

T. Dunning, S. Xantheas, A. Mavridis, 1997 .

A theoretical study of the potential energy surface for O(3P)+H2

R. Raffenetti, T. Dunning, S. Walch, 1980 .

Orbital Hybridization in Modern Valence Bond Wave Functions: Methane, Ethylene and Acetylene.

T. Dunning, Lu T. Xu, 2019, Journal of Physical Chemistry A.

Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Addition of Hydrogen Atoms.

B. A. Lindquist, Tyler Y Takeshita, T. Dunning, 2016, The journal of physical chemistry. A.

Bonding in FSSF3: Breakdown in Bond Length-Strength Correlations and Implications for SF2 Dimerization

B. A. Lindquist, T. Dunning, 2013 .

Electronic structure of H2S, SF2, and HSF and implications for hydrogen-substituted hypervalent sulfur fluorides.

B. A. Lindquist, T. Dunning, D. Woon, 2014, The journal of physical chemistry. A.

The low‐lying states of hydrogen fluoride: Potential energy curves for the x 1Σ+, 3Σ+, 3Π, and 1Π states

T. Dunning, 1976 .

A theoretical study of the potential energy surface for OH+H2

Thom H. Dunning, T. Dunning, S. Walch, 1980 .

A comparison between polar covalent bonding and hypervalent recoupled pair bonding in diatomic chalcogen halide species {O,S,Se} × {F,Cl,Br}

T. Dunning, D. Woon, 2009 .

Theoretical characterization of negative ions. Calculation of the electron affinities of carbon, oxygen, and fluorine

T. Dunning, B. Botch, 1982 .

Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds.

D. L. Cooper, T. Dunning, P. Karadakov, 2021, The journal of physical chemistry. A.

Theoretical characterization of the potential energy surface of the ground state of the HCO system

T. Dunning, 1980 .

Theoretical studies of the low‐lying electronic states of GaKr, including extrapolation to InKr and TlKr

T. Dunning, H. Taylor, M. Valley, 1978 .

Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta

T. Dunning, A. Wilson, V. Mourik, 1999 .

Bonding in ClF(n) (n = 1-7) molecules: further insight into the electronic structure of hypervalent molecules and recoupled pair bonds.

T. Dunning, D. Woon, Lina Chen, 2009, The journal of physical chemistry. A.

New Insights into the Remarkable Difference between CH5- and SiH5.

T. Dunning, J. V. Thompson, Lu T. Xu, 2021, The journal of physical chemistry. A.

The theoretical description of the (*) excited states of ethylene,

T. Dunning, W. Goddard, W. Hunt, 1969 .

Generalized valence bond description of the ground states (X(1)Σg(+)) of homonuclear pnictogen diatomic molecules: N2, P2, and As2.

T. Dunning, Lu T. Xu, 2015, Journal of chemical theory and computation.

Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory.

B. A. Lindquist, Tyler Y Takeshita, Lu T Xu, 2016, The journal of physical chemistry. A.

Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in FnNH(3−n) and FnPH(3−n) (n = 0–3)

Tyler Y Takeshita, T. Dunning, Lu T. Xu, 2014, Theoretical Chemistry Accounts.

The First Row Anomaly and Recoupled Pair Bonding in the Halides of the Late p-Block Elements

T. Dunning, J. Leiding, D. Woon, 2012, Accounts of chemical research.

Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra

Sotiris S. Xantheas, Thom H. Dunning, T. Dunning, 1993 .

High level ab initio calculations on ClFn− (n = 1–6): Recoupled pair bonding involving a closed-shell central ion

T. Dunning, D. Woon, Lina Chen, 2017 .

Bonding in SCln (n = 1-6): a quantum chemical study.

T. Dunning, J. Leiding, D. Woon, 2011, The journal of physical chemistry. A.

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Benchmark calculations with correlated molecular wave functions. I: Multireference configuration interaction calculations for the second row diatomic hydrides

Thom H. Dunning, David E. Woon, T. Dunning, 1993 .

Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon

Tanja van Mourik, Thom H. Dunning, T. Dunning, 2000 .

The electronic structure of the two lowest states of CuC.

T. Dunning, A. Mavridis, A. Kalemos, 2008, The Journal of chemical physics.

Ab initio characterization of the HCOx (x = -1, 0, +1) species: structures, vibrational frequencies, CH bond dissociation energies, and HCO ionization potential and electron affinity

T. Dunning, K. Peterson, T. Mourik, 2000 .

BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS. VIII. BOND ENERGIES AND EQUILIBRIUM GEOMETRIES OF THE CHN AND C2HN (N=1-4) SERIES

T. Dunning, K. Peterson, 1997 .

Structures and Energetics of F-(H2O)n, n = 1-3 Clusters from ab Initio Calculations

T. Dunning, S. Xantheas, 1994 .

Benchmark calculations with correlated molecular wave functions. X. Comparison with

Angela K. Wilson, Thom H. Dunning, T. Dunning, 1997 .

Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon

Angela K. Wilson, Tanja van Mourik, Thom H. Dunning, 1996 .

AB initio characterization of water and anion-water clusters

T. Dunning, S. Xantheas, 1998 .

The electronic states of carbon monofluoride: Low-lying valence states

T. Dunning, R. Pitzer, C. Mathews, 1979 .

The nature of the SO bond of chlorinated sulfur–oxygen compounds

B. A. Lindquist, T. Dunning, 2014, Theoretical Chemistry Accounts.

BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS. VII: BINDING ENERGY AND STRUCTURE OF THE HF DIMER

Kirk A. Peterson, Thom H. Dunning, T. Dunning, 1995 .

Nonempirical Calculations on Excited States: The Ethylene Molecule

V. McKoy, T. Dunning, 1967 .

BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS. III: CONFIGURATION INTERACTION CALCULATIONS ON FIRST ROW HOMONUCLEAR DIATOMICS

Rick A. Kendall, Kirk A. Peterson, Thom H. Dunning, 1993 .

The electronic states of carbon monofluoride: Rydberg states

T. Dunning, R. Pitzer, C. Mathews, 1979 .

Fundamental aspects of recoupled pair bonds. I. Recoupled pair bonds in carbon and sulfur monofluoride.

Tyler Y Takeshita, T. Dunning, Lu T. Xu, 2015, The Journal of chemical physics.

On symmetry breaking in BNB: real or artifactual?

T. Dunning, A. Mavridis, A. Kalemos, 2004, The Journal of chemical physics.

Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar–H2 and Ar–HCl

T. Dunning, K. Peterson, D. Woon, 1998 .

Theoretical characterization of the potential energy curve for hydrogen atom addition to molecular oxygen

T. Dunning, S. Walch, Marvin M. Goodgame, 1981 .

Theoretical studies of He(1S)+CH(X 2Π). I. Ab initio potential energy surfaces

T. Dunning, R. Kok, A. Wagner, 1994 .

The Structure of Nature's Solvent: Water.

T. Dunning, S. Colson, 1994, Science.

Ab initio characterization of the structure and energetics of the ArHF complex

T. Dunning, T. Mourik, 1997 .

Computational Modeling of Hydrogen-Bonded Molecules. Considerations for Electronic Structure Calculations

T. Dunning, K. Peterson, T. Mourik, 2000 .

The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be2.

T. Dunning, Lu T. Xu, 2020, The Journal of chemical physics.

Fundamental Aspects of Recoupled Pair Bonds. III. The Frustrated Recoupled Pair Bond in Oxygen Monofluoride.

Tyler Y Takeshita, T. Dunning, 2016, The journal of physical chemistry. A.

Generalized Valence Bond Description of Chalcogen-Nitrogen Compounds. III. Why the NO-OH and NS-OH Bonds Are So Different.

Tyler Y Takeshita, T. Dunning, 2016, The journal of physical chemistry. A.

Variations in the Nature of Triple Bonds: The N2, HCN, and HC2H Series.

T. Dunning, Lu T. Xu, 2016, The journal of physical chemistry. A.

Generalized valence bond description of chalcogen-nitrogen compounds. I. NS, F(NS), and H(NS).

Tyler Y Takeshita, T. Dunning, 2015, The journal of physical chemistry. A.

Generalized valence bond description of chalcogen-nitrogen compounds. II. NO, F(NO), and H(NO).

Tyler Y Takeshita, T. Dunning, 2015, The journal of physical chemistry. A.

Insights into the Perplexing Nature of the Bonding in C2 from Generalized Valence Bond Calculations.

Lu T Xu, T. Dunning, Thom H Dunning, 2014, Journal of chemical theory and computation.

Bonding in PF2Cl, PF3Cl, and PF4Cl: insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model

T. Dunning, J. Leiding, D. Woon, 2013, Theoretical Chemistry Accounts.

Insights into the unusual barrierless reaction between two closed shell molecules, (CH3)2S + F2, and its H2S + F2 analogue: role of recoupled pair bonding.

T. Dunning, J. Leiding, D. Woon, 2012, The journal of physical chemistry. A.

A cautionary tale: Problems in the valence-CASSCF description of the ground state (X1Σ+) of BF.

T. Dunning, Lu T. Xu, 2020, The Journal of chemical physics.

Resolving a puzzling anomaly in the spin‐coupled generalized valence bond description of benzene

D. L. Cooper, Lu T Xu, David L Cooper, 2020, J. Comput. Chem..

Spin-Coupled Generalized Valence Bond Description of Group 14 Species: The Carbon, Silicon and Germanium Hydrides, XH n ( n = 1-4).

T. Dunning, J. V. Thompson, Lu T. Xu, 2019, The journal of physical chemistry. A.

Hypervalency and recoupled pair bonding in the p-block elements

T. Dunning, D. Woon, 2011 .

The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets

Angela K. Wilson, Tanja van Mourik, Kirk A. Peterson, 1998 .

Insights into the electronic structure of disulfur tetrafluoride isomers from generalized valence bond theory.

B. A. Lindquist, Alaina L. Engdahl, T. Dunning, 2014, The journal of physical chemistry. A.

Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2.

B. A. Lindquist, Tyler Y Takeshita, T. Dunning, 2015, The journal of physical chemistry. A.

Reply to "Comment on 'Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2'".

B. A. Lindquist, Tyler Y Takeshita, T. Dunning, 2016, The journal of physical chemistry. A.

Bonding in Sulfur-Oxygen Compounds-HSO/SOH and SOO/OSO: An Example of Recoupled Pair π Bonding.

B. A. Lindquist, Tyler Y Takeshita, T. Dunning, 2013, Journal of chemical theory and computation.

TeraGrid: Analysis of Organization, System Architecture, and Middleware Enabling New Types of Applications

Nancy Wilkins-Diehr, Francine Berman, Charles E. Catlett, 2006, High Performance Computing Workshop.

National Science Foundation Advisory Committee for CyberInfrastructure Task Force on Software for Science and Engineering

Mark Ellisman, J. Dongarra, T. Dunning, 2011 .

Basis Sets: Correlation Consistent Sets

T. Dunning, K. Peterson, D. Woon, 2002 .

The structure of the water trimer from ab initio calculations

T. Dunning, S. Xantheas, 1993 .

Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules

Kirk A. Peterson, Thom H. Dunning, T. Dunning, 2000 .

Theory of hypervalency: recoupled pair bonding in SF(n) (n = 1-6).

T. Dunning, D. Woon, 2009, The journal of physical chemistry. A.

The Role of Recoupled Pair Bonding in Hypervalent Molecules

T. Dunning, D. Woon, 2014 .

High level ab initio calculations for ClF(n)+ (n = 1-6) ions: refining the recoupled pair bonding model.

T. Dunning, D. Woon, Lina Chen, 2013, The journal of physical chemistry. A.

Recoupled pair bonding in PF(n) (n = 1-5).

T. Dunning, D. Woon, 2010, The journal of physical chemistry. A.

Promise and challenge of high-performance computing, with examples from molecular modelling

David Feller, Robert J Harrison, Thom H Dunning, 2002, Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences.

Bonding and isomerism in SF(n-1)Cl (n = 1-6): a quantum chemical study.

T. Dunning, J. Leiding, D. Woon, 2011, The journal of physical chemistry. A.

SO2 revisited: Impact of tight d augmented correlation consistent basis sets on structure and energetics

T. Dunning, A. Wilson, 2003 .

Structures of anion-water clusters: H-(H2O)n, n = 1-3

T. Dunning, S. Xantheas, 1992 .

Electronic structure of linear TiCH

T. Dunning, A. Mavridis, J. F. Harrison, 2003 .

Calculation of Electron Affinities

T. Dunning, K. Peterson, T. Mourik, 2003 .

The HSO−SOH Isomers Revisited: The Effect of Tight d Functions†

T. Dunning, A. Wilson, 2004 .

Intrinsic Errors in Several ab Initio Methods: The Dissociation Energy of N2

Kirk A. Peterson, Thom H. Dunning, T. Dunning, 1995 .

Calculation of the electron affinities of the second row atoms: Al–Cl

T. Dunning, D. Woon, 1993 .

Theoretical studies of sulfurous species of importance in atmospheric chemistry. 1. Characterization of the mercaptooxy (HSO) and hydroxythio (SOH) isomers

T. Dunning, S. Xantheas, 1993 .

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited

Kirk A. Peterson, Thom H. Dunning, T. Dunning, 2002 .

A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds.

T. Dunning, G. Girolami, D. Woon, 2010, The journal of physical chemistry. A.

Localized Orbitals. I. σ Bonds

T. Dunning, J. Letcher, 1968 .

Predicting the Proton Affinities of H2O and NH3

T. Dunning, D. Dixon, S. Xantheas, 1998 .

A new ab initio potential energy curve for the helium dimer

T. Dunning, T. Mourik, 1999 .

The Pronounced Effect of Microsolvation on Diatomic Alkali Halides: Ab Initio Modeling of MX(H2O)n (M = Li, Na; X = F, Cl; n = 1-3)

T. Dunning, D. Woon, 1995 .

Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon

T. Dunning, D. Woon, 1995 .

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

T. Dunning, R. Harrison, R. Kendall, 1992 .

OF THE STRUCTURE OF DINAPHTHYL DERIVATIVES

V. A. Nefedov, P. Mezey, H. Schaefer, 1981 .

Electron affinity of NO.

T. Dunning, D. Woon, C. Arrington, 2007, The journal of physical chemistry. A.