Thom Dunning Jr.

Q: What Schools Are Affiliated With Thom Dunning Jr.

Thom Dunning Jr. is affiliated with the following schools: Missouri University of Science and Technology, California Institute of Technology, University of Tennessee, University of Illinois Urbana-Champaign, University of Washington, University of North Carolina at Chapel Hill

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Thom Dunning Jr.

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According to Wikipedia, Thom H. Dunning Jr. is an American chemist currently Distinguished Professor Emeritus at University of Illinois.

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Thom Dunning Jr.'s Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions (1992) (10923)
Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon (1995) (2302)
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited (2001) (1576)
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 (2002) (1352)
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction (1994) (1335)
Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon (1996) (807)
The International Exascale Software Project roadmap (2011) (735)
Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra (1993) (585)
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg (2011) (430)
Generalized valence bond description of bonding in low-lying states of molecules (1973) (391)
A Road Map for the Calculation of Molecular Binding Energies (2000) (380)
Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen (1971) (317)
NWChem: Past, present, and future. (2020) (269)
Nonempirical Calculations on Excited States: The Ethylene Molecule (1967) (228)
BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS. VII: BINDING ENERGY AND STRUCTURE OF THE HF DIMER (1995) (222)
Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta (1999) (221)
Benchmark calculations with correlated molecular wave functions. I: Multireference configuration interaction calculations for the second row diatomic hydrides (1993) (196)
TeraGrid: Analysis of Organization, System Architecture, and Middleware Enabling New Types of Applications (2006) (196)
Configuration interaction studies of O3 and O+3. Ground and excited states (1975) (194)
Geometries and energies of the excited states of O3 from ab initio potential energy surfaces (1977) (194)
A theoretical study of the potential energy surface for OH+H2 (1980) (187)
The structure of the water trimer from ab initio calculations (1993) (185)
The covalent and ionic states of the xenon halides (1978) (166)
Benchmark calculations with correlated molecular wave functions. X. Comparison with (1997) (154)
BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS. III: CONFIGURATION INTERACTION CALCULATIONS ON FIRST ROW HOMONUCLEAR DIATOMICS (1993) (145)
Gaussian basis sets for the atoms gallium through krypton (1977) (143)
The covalent and ionic states of the rare gas monofluorides (1978) (138)
Near Hartree‐Fock Calculations on the Ground State of the Water Molecule: Energies, Ionization Potentials, Geometry, Force Constants, and One‐Electron Properties (1972) (135)
Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon (2000) (130)
Ab initio study of the π‐electron states of trans‐butadiene (1975) (123)
Polarization CI wavefunctions: the valence states of the NH radical (1976) (120)
Intrinsic Errors in Several ab Initio Methods: The Dissociation Energy of N2 (1995) (118)
The electronic states of KrF (1977) (113)
Low‐lying electronic states of the rare gas oxides (1977) (111)
Nonempirical Calculations on Excited States: The Formaldehyde Molecule (1968) (110)
The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions☆ (1969) (101)
Electronic states of Zn2. Ab initio calculations of a prototype for Hg2 (1976) (99)
The theoretical description of the (*) excited states of ethylene, (1969) (97)
Valence correlation in the s2dn, sdn+1, and dn+2 states of the first‐row transition metal atoms (1981) (96)
Electronic states of KrF (1976) (92)
The CO molecule: the role of basis set and correlation treatment in the calculation of molecular properties (1997) (89)
Theoretical estimate of the enthalpy of formation of sulfhydryl radical (HSO) and HSO-SOH isomerization energy (1993) (87)
Theoretical studies of the reactions of HCN with atomic hydrogen (1985) (86)
The HSO−SOH Isomers Revisited: The Effect of Tight d Functions† (2004) (84)
BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS. VIII. BOND ENERGIES AND EQUILIBRIUM GEOMETRIES OF THE CHN AND C2HN (N=1-4) SERIES (1997) (82)
Structures and Energetics of F-(H2O)n, n = 1-3 Clusters from ab Initio Calculations (1994) (80)
Calculation of the electron affinities of the second row atoms: Al–Cl (1993) (73)
SO2 revisited: Impact of tight d augmented correlation consistent basis sets on structure and energetics (2003) (72)
A new ab initio potential energy curve for the helium dimer (1999) (72)
A theoretical study of the potential energy surface for O(3P)+H2 (1980) (68)
Theory of hypervalency: recoupled pair bonding in SF(n) (n = 1-6). (2009) (66)
The low‐lying states of hydrogen fluoride: Potential energy curves for the x 1Σ+, 3Σ+, 3Π, and 1Π states (1976) (66)
The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets (1998) (65)
The blue waters super-system for super-science (2013) (62)
Calculated barrier to hydrogen atom abstraction from CH4 by O(3P) (1980) (61)
Exascale applications: skin in the game (2020) (60)
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) (1995) (60)
Predicting the Proton Affinities of H2O and NH3 (1998) (58)
The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations☆ (1969) (58)
Theoretical Studies of Molecular Electronic Transition Lasers (1979) (57)
Theoretical characterization of the potential energy surface of the ground state of the HCO system (1980) (56)
Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene (1972) (56)
Theoretical evidence for bound electronic excited states of ozone (1973) (55)
Insights into the Perplexing Nature of the Bonding in C2 from Generalized Valence Bond Calculations. (2014) (55)
Theoretical characterization of negative ions. Calculation of the electron affinities of carbon, oxygen, and fluorine (1982) (54)
On the orbital description of the 4s3dn+1 states of the transition metal atoms (1980) (54)
Theoretical studies of the energetics and mechanisms of chemical reactions: abstraction reactions (1986) (54)
Generalized valence bond calculations on the ground state (X 1Σ+g) of nitrogen (1976) (54)
The electronic structure of pyrazine. Configuration interaction calculations using an extended basis (1976) (52)
Theoretical studies of the energetics of the abstraction and exchange reactions in H + HX, with X = F-I (1984) (49)
Theoretical studies of sulfurous species of importance in atmospheric chemistry. 1. Characterization of the mercaptooxy (HSO) and hydroxythio (SOH) isomers (1993) (46)
Use of Mo/ller-Plesset perturbation theory in molecular calculations: Spectroscopic constants of first row diatomic molecules (1998) (46)
Low-lying .pi.-electron states of trans-butadiene (1973) (45)
THE BARRIER TO INTERNAL ROTATION IN HYDROGEN PEROXIDE (1971) (45)
Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O (1970) (45)
Ab initio characterization of the structure and energetics of the ArHF complex (1997) (44)
Reaction dynamics for O(3P)+H2 and D2. IV. Reduced dimensionality quantum and quasiclassical rate constants with an adiabatic incorporation of the bending motion (1984) (44)
Theoretical Determination of the Barriers to Internal Rotation in Hydrogen Peroxide. (1975) (44)
Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules (2000) (43)
The Structure of Nature's Solvent: Water. (1994) (41)
The incorporation of quadratic convergence into open-shell self-consistent field equations (1970) (40)
New electronic states of N2 (1975) (40)
A comparison between polar covalent bonding and hypervalent recoupled pair bonding in diatomic chalcogen halide species {O,S,Se} × {F,Cl,Br} (2009) (39)
Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar–H2 and Ar–HCl (1998) (39)
Benchmark Calculations with Correlated Molecular Wave Functions. 11. Energetics of the Elementary Reactions F + H2, O + H2, and H‘ + HCl (1997) (39)
Theoretical characterization of the potential energy curve for hydrogen atom addition to molecular oxygen (1981) (38)
The First Row Anomaly and Recoupled Pair Bonding in the Halides of the Late p-Block Elements (2012) (37)
Ab Initio and Semiempirical Calculations of the Static Potential for Electron Scattering off the Nitrogen Molecule (1972) (37)
Structures of anion-water clusters: H-(H2O)n, n = 1-3 (1992) (36)
Bonding in ClF(n) (n = 1-7) molecules: further insight into the electronic structure of hypervalent molecules and recoupled pair bonds. (2009) (35)
Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory. (2016) (35)
Recoupled pair bonding in PF(n) (n = 1-5). (2010) (33)
Bonding in PF2Cl, PF3Cl, and PF4Cl: insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model (2013) (32)
Basis Sets: Correlation Consistent Sets (2002) (31)
Generalized valence bond description of simple ylides (1983) (30)
Theoretical Studies of the Energetics and Dynamics of Chemical Reactions (1988) (28)
The electronic structure of vanadium carbide, VC. (2005) (28)
The barriers for abstraction and exchange in H+HCl (1977) (28)
A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds. (2010) (27)
Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2. (2015) (27)
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 (2000) (26)
On symmetry breaking in BNB: real or artifactual? (2004) (25)
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. (2021) (25)
Localized Orbitals. I. σ Bonds (1968) (25)
Location and energetics of transition states for the reactions H+ClF, H+FCl, H+F2, and H+Cl2 (1981) (25)
Formaldehyde Molecule in a Gaussian Basis. A Self‐Consistent Field Calculation (1968) (24)
Electronic states of 2-methylenecyclopentane-1,3-diyl and trimethylenemethane (1981) (24)
The dissociation energies of NF(X 3Σ−) and NCl(X 3Σ−) (1997) (22)
A Systematic Study of the Reactions of OH- with Chlorinated Methanes. 1. Benchmark Studies of the Gas-Phase Reactions (2001) (22)
Ab initio theoretical studies of the CH2 + H .dblharw. CH3* .dblharw. CH + H2 reactions (1990) (22)
Electron affinity of NO. (2007) (22)
Formaldehyde Molecule in a Gaussian Basis: Electronic Density (1971) (22)
Insights into the mechanisms of chemical reactions. Reaction paths for chemical reactions (1987) (22)
Bonding in SCln (n = 1-6): a quantum chemical study. (2011) (22)
Hypervalency and recoupled pair bonding in the p-block elements (2011) (21)
The electronic states of carbon monofluoride: Low-lying valence states (1979) (21)
Bonding in FSSF3: Breakdown in Bond Length-Strength Correlations and Implications for SF2 Dimerization (2013) (21)
Bonding and isomerism in SF(n-1)Cl (n = 1-6): a quantum chemical study. (2011) (21)
The theoretical determination of the B 1Πu potential energy curve for Li2 (1977) (21)
Bonding in Sulfur-Oxygen Compounds-HSO/SOH and SOO/OSO: An Example of Recoupled Pair π Bonding. (2013) (20)
Formaldehyde Molecule in a Gaussian Basis. One‐Electron Properties (1968) (19)
The Cl + Bk extrapolation method. Application to hydrogen fluoride (1979) (19)
First principles investigation of chromium carbide, CrC. (2005) (18)
Vibrational matrix elements of the quadrupole moment of N2(x 1Σg (1974) (17)
Theoretical studies of the excited doublet states of SF and SCl and singlet states of SF2, SFCl, and SCl2. (2012) (17)
Accelerating the convergence of matrix Hartree-Fock calculations (1971) (17)
Bound and resonant molecular states formed from and dissociating to atoms and ions which do not exist (1976) (16)
Fundamental aspects of recoupled pair bonds. I. Recoupled pair bonds in carbon and sulfur monofluoride. (2015) (16)
Transforming Chemistry Education through Computational Science (2008) (16)
Insights into the unusual barrierless reaction between two closed shell molecules, (CH3)2S + F2, and its H2S + F2 analogue: role of recoupled pair bonding. (2012) (15)
Ab initio study of the electronic structure of manganese carbide. (2006) (14)
Promise and challenge of high-performance computing, with examples from molecular modelling (2002) (13)
Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds. (2021) (13)
The nature of the SO bond of chlorinated sulfur–oxygen compounds (2014) (13)
Quantum chemistry with an attached processor (1984) (11)
Variations in the Nature of Triple Bonds: The N2, HCN, and HC2H Series. (2016) (11)
Theoretical studies of He(1S)+CH(X 2Π). I. Ab initio potential energy surfaces (1994) (11)
Theoretical Studies of Selected Reactions in the Hydrogen-Oxygen System (1981) (11)
Generalized valence bond description of chalcogen-nitrogen compounds. I. NS, F(NS), and H(NS). (2015) (11)
Generalized valence bond description of the ground states (X(1)Σg(+)) of homonuclear pnictogen diatomic molecules: N2, P2, and As2. (2015) (11)
Cyberenvironments and Cyberinfrastructure : Powering Cyber-research in the 21 st Century (2006) (11)
Theoretical characterization of the isomers of sulfur dioxide (1981) (10)
Orbital Hybridization in Modern Valence Bond Wave Functions: Methane, Ethylene and Acetylene. (2019) (10)
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) (2014) (9)
Erratum: Ab initio and semiempirical calculations of the static potential for electron scattering of the nitrogen molecule (The Journal of Chemical Physics (1972) 57 (4788)) (1978) (9)
The electronic structure of the two lowest states of CuC. (2008) (9)
Electronic structure of H2S, SF2, and HSF and implications for hydrogen-substituted hypervalent sulfur fluorides. (2014) (9)
The electronic states of carbon monofluoride: Rydberg states (1979) (9)
Scientific Grand Challenges: Discovery In Basic Energy Sciences: The Role of Computing at the Extreme Scale - August 13-15, 2009, Washington, D.C. (2009) (9)
Calculation and Characterization of Reaction Valleys for Chemical Reactions (1989) (8)
Effects of ligand electronegativity on recoupled pair bonds with application to sulfurane precursors. (2014) (8)
AB initio characterization of water and anion-water clusters (1998) (8)
High level ab initio calculations for ClF(n)+ (n = 1-6) ions: refining the recoupled pair bonding model. (2013) (7)
Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Addition of Hydrogen Atoms. (2016) (7)
Spin-Coupled Generalized Valence Bond Description of Group 14 Species: The Carbon, Silicon and Germanium Hydrides, XH n ( n = 1-4). (2019) (7)
Insights into the electronic structure of disulfur tetrafluoride isomers from generalized valence bond theory. (2014) (7)
Fundamental aspects of recoupled pair bonds. II. Recoupled pair bond dyads in carbon and sulfur difluoride. (2015) (6)
Valence Bond and Molecular Orbital: Two Powerful Theories that Nicely Complement One Another (2021) (6)
LOW-LYING PI-ELECTRON STATES OF TRANS-BUTADIENE (1973) (5)
Theoretical studies of the low‐lying electronic states of GaKr, including extrapolation to InKr and TlKr (1978) (5)
Generalized Valence Bond Description of Chalcogen-Nitrogen Compounds. III. Why the NO-OH and NS-OH Bonds Are So Different. (2016) (5)
Characterization of Ground‐State Wavefunctions by Measured Electronic Properties. II. Dipole Moment and Field Gradient of Nitrogen Trifluoride (1969) (5)
Electronic structure of linear TiCH (2003) (4)
National Science Foundation Advisory Committee for CyberInfrastructure Task Force on Software for Science and Engineering (2011) (4)
Future Application and Middleware Technology on e-Science (2009) (4)
A theoretical study of deuterium isotope effects in the reactions molecular hydrogen + methyl and atomic hydrogen + methane (2002) (4)
Calculation of Electron Affinities (2003) (4)
Effect of Solvation on Chemical Reactions, I. Addition of a Single Water Molecule to the H− + H2O OH− + H2 Reaction (1995) (4)
AB INITIO STUDY OF THE PI-ELECTRON STATES OF TRANS-BUTADIENE (1975) (3)
Computational Chemistry in the Environmental Molecular Sciences Laboratory (1999) (3)
Generalized valence bond description of chalcogen-nitrogen compounds. II. NO, F(NO), and H(NO). (2015) (3)
Multiconfiguration Wavefunctions for Molecules: Current Approaches (1984) (3)
Collaboratories: Building Electronic Scientific Communities (1999) (3)
Fundamental Aspects of Recoupled Pair Bonds. III. The Frustrated Recoupled Pair Bond in Oxygen Monofluoride. (2016) (3)
Science and Engineering in the Petascale Era (2009) (2)
High level ab initio calculations on ClFn− (n = 1–6): Recoupled pair bonding involving a closed-shell central ion (2017) (2)
Reply to "Comment on 'Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2'". (2016) (2)
Valence correlation in the s/sup 2/d/sup n/, sd/sup n/+1, and d/sup n/+2 states of the first-row transition metal atoms (1981) (2)
The nature of the chemical bond. (2023) (2)
The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be2. (2020) (2)
Calculation and characterization of molecular potential energy surfaces (1990) (2)
The Future of Scientific Computing (2012) (2)
SiH 2 , a critical study (2004) (2)
Beyond Molecular Orbital Theory: The Impact of Generalized Valence Bond Theory in Molecular Science (2021) (2)
Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater (2002) (1)
Dynamical electron correlation and the chemical bond. II. Recoupled pair bonds in the a4Σ- states of CH and CF. (2022) (1)
Correction to "Orbital Hybridization in Modern Valence Bond Wave Functions: Methane, Ethylene, and Acetylene". (2021) (1)
Resolving a puzzling anomaly in the spin‐coupled generalized valence bond description of benzene (2020) (1)
Ab initio Theoretical Studies of the CH2 + H ⇌ CH3* ⇌ CH + H2 Reactions. (1990) (1)
Computational Modeling of Hydrogen-Bonded Molecules. Considerations for Electronic Structure Calculations (2000) (1)
Book Review: Computational Thermochemistry. Prediction and Estimation of Molecular Thermodynamics (2002) (1)
Theoretical Characterization of Chemical Reactions of Importance in the Oxidation of Hydrocarbons: Reactions of Acetylene with Hydrogen and Oxygen Atoms (1985) (1)
The excitation operator method and the valence excited states of ethylene (1970) (1)
Molecular approaches to materials chemistry (1994) (1)
XII. Core correlation eÄects on the homonuclear diatomic molecules B2-F2 (1997) (1)
The once and future SciDAC (2005) (1)
Building a Collaboratory in Environmental and Molecular Science (1994) (1)
Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B-F). (2022) (1)
Computing & Information Sciences (1993) (1)
Chemical Computations on an Attached Processor: Quantum Chemistry Applications (1984) (1)
Theoretical studies of chemical reactions: pyrolysis of formaldehyde (1984) (1)
Orbital description of the 4s3d/sup n/+1 states of the transition metal atoms (1980) (1)
Characterization of the HCO x ( x )-1 , 0 , + 1 ) Species : Structures , Vibrational Frequencies , CH Bond Dissociation Energies , and HCO Ionization Potential and Electron Affinity (1)
THE VALENCE STATES OF NH (1976) (0)
AB INITIO STUDIES OF $TiH^{*}$ (1979) (0)
THEORETICAL STUDIES OF ELECTRONIC SPECTRA AND BONDING OF AlCl/AlF(X$^1{\Sigma}^+$, a$^3{\Pi}$, A$^1{\Pi}$) WITH EXCITED STATES EXHIBITING RECOUPLED PAIR BONDING (2011) (0)
OF THE STRUCTURE OF DINAPHTHYL DERIVATIVES (1981) (0)
GENERALIZED VALENCE BOND ORBITALS FOR DIBORANE AND OTHER MOLECULES (1971) (0)
THE IMPORTANCE OF SPATIAL SYMMETRY RESTRICTIONS UPON THE THEORETICAL VALUES FOR HYPERFINE PROPERTIES (1971) (0)
THE $\pi$-ELECTRON STATES OF BUTADIENE (1971) (0)
UNDERSTANDING THE MOLECULAR PROPERTIES OF ClF$_n$ ({$n=$1-7}) SPECIES: AN APPLICATION OF THE RECOUPLED PAIR BONDING MODEL FOR HYPERVALENT BONDS (2009) (0)
EXCITED STATES OF THE OZONE MOLECULE (1972) (0)
NWChemEx: Tackling Chemical, Materials, and Biochemical Challenges in the Exascale Era (2019) (0)
GENERALIZED VALENCE BOND AND CONFIGURATION INTERACTION CALCULATIONS ON THE LOW-LYING STATES OF PEROXYL RADICALS (1973) (0)
CALCULATION OF EQUILIBRIUM PROPERTIES OF WEAKLY BOUND COMPLEXES (1997) (0)
GENERALIZED VALENCE BOND ORBITALS OF CYCLOPROPANE AND OTHER HYDROCARBONS (1971) (0)
THE THEORETICAL DETERMINATION OF THE $Li_{2} B^{1}\Pi_{u}$ POTENTIAL ENERGY CURVE (1972) (0)
MULTICONFIGURATION HARTREE-FOCK CALCULATIONS ON THE LOW-LYING STATES OF BERYLLIUM HYDRIDE (1972) (0)
The pathway to petascale science (2006) (0)
A QUANTUM CHEMICAL STUDY OF FAMILIAR AND EXOTIC LOW-LYING SINGLET AND TRIPLET STATES OF CH$_{2}$, CF$_{2}$, AND CHF (2010) (0)
MULTICONFIGURATION WAVEFUNCTIONS FOR THE $\Pi$-ELECTRON STATES OF ETHYLENE (1972) (0)
THEORETICAL PREDICTIONS OF THE STRUCTURES AND ENERGETICS OF ClF$_n^{+/-}$($\mathit{n}$=1$-$5) IONS: EXTENDED STUDIES OF HYPERVALENT SPECIES USING THE RECOUPLED PAIR BONDING MODEL (2010) (0)
THE LOW-LYING ELECTRONIC STATES OF $Zn_{2}$. (1976) (0)
EXCITED STATES OF MOLECULES THROUGH USE OF IMPROVED VIRTUAL ORBITALS (1971) (0)
AB INITIO CHEMISTRY: APPLICATION OF MODERN CHEMICAL THEORY TO PROBLEMS IN SPECTROSCOPY (1974) (0)
The dissociation energies of NF ( X 3 S 2 ) and NCl ( X 3 S 2 ) (1997) (0)
MULTI-CONFIGURATION HARTREE-FOCK CALCULATIONS OF THE POTENTIAL CURVES OF THE GROUND AND SELECTED EXCITED STATES OF CF (1971) (0)
Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in $$\mathrm{F}_{n}\mathrm{NH}_{(3-n)}\; \mathrm{and}\; \mathrm{F}_\mathrm{n}\mathrm{PH}_{(3-n)}(n=0-3)$$ (2016) (0)
New Insights into the Remarkable Difference between CH5- and SiH5. (2021) (0)
CALCULATED BARRIER TO HYDROGEN ATOM ABSTRACTION FROM METHANE BY ATOMIC OXYGEN(3P) (1980) (0)
NEW PERSPECTIVE ON PF$_n$ ($n$=1--5) FROM THE RECOUPLED PAIR BONDING MODEL: A QUANTUM CHEMICAL STUDY (2010) (0)
The Role of Recoupled Pair Bonding in Hypervalent Molecules (2014) (0)
A QUANTUM CHEMICAL STUDY OF XH AND XH$_{2}$ (X=Be,C,N,O)$olon$ 2s$^{2}$ RECOUPLED PAIR BONDING (2011) (0)
Determination of orbitals for use in configuration interaction calculations (1978) (0)
Insights into the mechanisms on chemical reactions: reaction paths for chemical reactions. [Li + HF; OH + H/sub 2/] (1987) (0)
Modeling molecular processes in the environment (1991) (0)
Issue Information (2020) (0)
Development of electrochemical super capacitors for EMA applications (1995) (0)
THE EXCITED STATES OF $O_{3}$ REVISITED (1976) (0)
Science and Engineering on Petascale Computers (2009) (0)
NCSA: Powering Cyber-research in the 21st Century (2006) (0)
Theory, Modeling and Simulation: Research progress report 1994--1995 (1997) (0)
THE LOW-LYING STATFS OF THE POSITIVE AND NEGATIVE IONS OF OZONE (1976) (0)
Calculation of the energetics of chemical reactions (1988) (0)
The theoretical determination of the B /sup 1/Pi/sub u/ potential energy curve for Li/sub 2/ (1977) (0)
Computational Thermochemistry and Benchmarking of Reliable Methods (2006) (0)
HOW LIGAND PROPERTIES AFFECT THE FORMATION AND CHARACTERISTICS OF RECOUPLED PAIR BONDS (2011) (0)
Theoretical Studies of Observable Transitions to Recoupled Pair Bonded States of Sulfur Halide Compounds: SF/SCl (X^2{Π}{→}A^2{Σ}^-), SF_2/SCl_2 (X^1A_1{→}1^1B_1, X^1A_1{→}1^1A_2), and SFCl (X^1A ' {→}A^1A {' {'}}) (2011) (0)
BOND-STRETCH ISOMERISM IN SFCl AND OTHER SULFUR HALIDES (2010) (0)
Development of Electrochemical Supercapacitors for EMA Applications (1996) (0)
Nature of the Bonding in the Bifluoride Anion, FHF. (2021) (0)
Physical chemistry and the environment (1994) (0)
Accurate calculation of molecular energetics (1997) (0)
Vibrational Matrix Elements of the Quadrupole Moment of N2(X singlet Sigma(g)( (1974) (0)
Theory, modeling and simulation: Annual report 1993 (1994) (0)
CALCULATION OF EQUILIBRIUM PROPERTIES OF HYDROGEN HALIDE DIMERS (1997) (0)
Theoretical studies of chemical reactions: potential surfaces (1988) (0)
THEORETICALCALCULATIONS ON THE EXCITED STATES OF $ NO_{2}$ AND $O_{3} $ (1973) (0)
GENERALIZEDVALENCE BOND AND CONFIGURATION INTERACTION CALCULATIONS ON THE LOW-LYING DOUBLET STATES OF $N^{+}_{2}$ (1973) (0)
THEORETICAL CHARACTERIZATION OF THE ISOMERS OF $SO_{2}^{*}$ (1979) (0)
Thermochemistry and photochemistry of halogenated species in the atmosphere (1995) (0)
Theoretical studies of combustion chemistry (1985) (0)
Visualization and Analysis of GPU Summer School Applicants and Participants (2008) (0)
A QUANTUM CHEMICAL STUDY OF THE STRUCTURE AND CHEMISTRY OF HZnCH$_3$, A TRANSITION METAL COMPOUND WITH 4s$^2$ RECOUPLED PAIR BONDING (2011) (0)
THE LOW-LYING STATES OF SF$_n$ SPECIES ($n$=1--6): INSIGHTS INTO HYPERVALENCY FROM THE RECOUPLED PAIR BONDING MODEL (2009) (0)
Molecular Science Computing: 2010 Greenbook (2010) (0)
Theoretical study of the potential energy surface for O(/sup 3/P)+H/sub 2/ (1980) (0)
GENERALIZED VALENCE BOND AND CONFIGURATION INTERACTION CALCULATIONS ON THE GROUND STATE OF $N_{2}$ (1973) (0)
Molecular science solving global problems (1995) (0)
THEORETICAL STUDIES OF OBSERVABLE TRANSITIONS TO RECOUPLED PAIR BONDED STATES OF SULFUR HALIDE COMPOUNDS: SF/SCl (X$^2{\Pi}{\rightarrow}$A$^2{\Sigma}^-$), SF$_2$/SCl$_2$ (X$^1A_1{\rightarrow}1^1B_1$, X$^1A_1{\rightarrow}1^1A_2$), AND SFCl (X$^1A^{\prime}{\rightarrow}$A$^1A^{{\prime}{\prime}}$) (2011) (0)
A cautionary tale: Problems in the valence-CASSCF description of the ground state (X1Σ+) of BF. (2020) (0)
A QUANTUM CHEMICAL EXPLORATION OF THE SF$_n$O SERIES ($n=1-5$): AN ATOM-BY-ATOM APPROACH (2011) (0)
Quantum chemical calculations using the floating point systems, Inc. Model 164 attached processor (2009) (0)

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