
Dr David L. Cooper MA DPhil MRSC CChem
Reader in Physical Chemistry (+ Years 3-5 Coordinator) Chemistry
- +44 (0)151 794 3532
- Work email Dlc@liverpool.ac.uk
- Personal WebsiteDavid L. Cooper
- About
- Research
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- Professional Activities
Publications
Selected Publications
2021
Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds (Journal article)
Investigating Istvan Mayer's "improved" definitions of bond orders and free valence for correlated singlet-state wave functions (Journal article)
2020
Comparison of DAFH and FALDI-like approaches (Journal article)
Excited-state Aromaticity Reversals in Möbius Annulenes (Journal article)
Are multicentre bond indices and related quantities reliable predictors of excited-state aromaticity? (Journal article)
Nature of the chemical bonding in D3h [MH3M]? cations (M = Be, Mg) (Journal article)
Resolving a puzzling anomaly in the spin-coupled generalized valence bond description of benzene (Journal article)
2019
Nine questions on energy decomposition analysis (Journal article)
Is the S2N2 ring a singlet diradical? Critical analysis of alternative valence bond descriptions (Journal article)
2018
Does the electronic structure of Möbius annulenes follow Heilbronner’s ideas? (Journal article)
Magnetic shielding, aromaticity, antiaromaticity and bonding in the low-lying electronic states of S2N2 (Journal article)
Study of the antimalarial activity of 4-aminoquinoline compounds against chloroquine-sensitive and chloroquine-resistant parasite strains (Journal article)
Theoretical investigations of the chemical bonding in MM'O2 clusters (M, M' = Be, Mg, Ca). (Journal article)
Electronic structure and bonding situation in M2O2 (M = Be, Mg, Ca) rhombic clusters (Journal article)
Surface tension, density and composition in the methane-pentane system at high pressure (Journal article)
Insights into molecular electronic structure from domain-averaged Fermi hole (DAFH) and bond order analysis using correlated density matrices (Chapter)
2017
Modern valence-bond descriptions of polycyclic fused aromatic compounds involving cyclopropenyl rings (Journal article)
Reassessing spin-coupled (full generalized valence bond) descriptions of ozone using three-center bond indices (Journal article)
Insights from domain-averaged Fermi hole (DAFH) analysis and multicenter bond indices into the nature of Be(0) bonding (Journal article)
Sensitive Analysis of Protein Adsorption to Colloidal Gold by Differential Centrifugal Sedimentation (Journal article)
2016
Modern valence-Bond description of homoaromaticity (Journal article)
Combining rival p-space descriptions of O3 and of SO2 (Journal article)
2015
New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C2 (Journal article)
Three-dimensional networks containing rectangular Sr4 and Ba4 units: Synthesis, structure, bonding, and potential application for Ne gas separation (Journal article)
Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules? (Journal article)
Combining symmetry-separated and bent-bond spin-coupled models of cylindrically symmetric multiple bonding (Journal article)
Bonding in Singlet and Triplet Butalene: Insights from Spin-Coupled Theory (Journal article)
Six questions on topology in theoretical chemistry (Journal article)
Why is the bond multiplicity in C2 so elusive? (Journal article)
2014
Bonding in benzodicyclobutadiene isomers: insights from modern valence bond theory (Journal article)
2013
Modern valence-bond description of aromatic annulene ions (Journal article)
High-Resolution Sizing of Monolayer-Protected Gold Clusters by Differential Centrifugal Sedimentation (Journal article)
Bond formation in diatomic transition metal hydrides: Insights from the analysis of domain-averaged fermi holes (Journal article)
2012
Spin-Coupled Theory for 'N Electrons in M Orbitals' Active Spaces (Journal article)
2011
Variational second order density matrix study of F3?: Importance of subspace constraints for size-consistency (Journal article)
2010
Influence of Atoms-in-Molecules Methods on Shared-Electron Distribution Indices and Domain-Averaged Fermi Holes (Journal article)
Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series (Journal article)
2009
Modern Valence Bond Description of the Electronic Mechanism of a [1,3] Sigmatropic Rearrangement Linking Bicyclo[3.2.0]hept-2-ene and Bicyclo[2.2.1]hept-2-ene (Norbornene) (Journal article)
Anatomy of Bond Formation: Insights from the Analysis of Domain-Averaged Fermi Holes in Momentum Space (Journal article)
Comparison Between the Performances of the Spin-Projected Hartree-Fock, Generalized Valence-Bond, and Spin-Coupled Approaches (Journal article)
Predictions of Toxicity to Chlorella vulgaris and the Use of Momentum-space Descriptors (Journal article)
QSAR using momentum-space and trivial feature count descriptors - An application to Tetrahymena pyriformis toxicity (Journal article)
Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes (Journal article)
Spin-coupled descriptions of organic reactivity (Journal article)
2008
Spin-Coupled Description of Aromaticity in the Retro Diels-Alder Reaction of Norbornene (Journal article)
Analytic models of domain-averaged fermi holes: A new tool for the study of the nature of chemical bonds (Journal article)
A one-electron approximation to domain-averaged Fermi hole analysis (Journal article)
2007
Anatomy of bond formation. Domain-averaged Fermi holes as a tool for the study of the nature of the chemical bonding in Li2, Li4 and F2 (Journal article)
Investigating the utility of momentum-space descriptors for predicting blood-brain barrier penetration (Journal article)
Modern Valence Bond Theory (Journal article)
Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds from the analysis of domain-averaged Fermi holes (Journal article)
The unusual electronic mechanism of the [1,5] hydrogen shift in (Z)-1,3-pentadiene predicted by modern valence bond theory (Journal article)
2006
Modern valence-bond-like representations of selected D6h "aromatic" rings (Journal article)
A spin-coupled study of the Claisen rearrangement of allyl vinyl ether (Journal article)
The spin-coupled picture of clamped benzenes (Journal article)
The electronic structure of nitrilimine: absence of the carbenic form (Journal article)
2005
The quantitative use of momentum-space descriptors (Journal article)
Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds (Journal article)
The use of momentum-space descriptors for predicting octanol-water partition coefficients (Journal article)
Spin-coupled study of the electronic mechanism of the hetero-diels-alder reaction of acrolein and ethene (Journal article)
Chemistry and bonding (Book Review)
2004
Multicenter bonding and the structure of electron-rich molecules. Model of three-center four-electron bonding reconsidered (Journal article)
Target isotope effects for vibrationally-resolved electron capture in low-energy collisions of O³? with molecular hydrogen (Journal article)
Spin-coupled study of addition reactions of singlet dihalocarbenes with ethene (Journal article)
Generalized population analysis of three-center two-electron bonding (Journal article)
Modern valence bond description of the electronic mechanisms of S(N)2 identity reactions (Journal article)
Aromatic vs diradical character in the transition states of the cope rearrangements of 1,5-hexadiene and its cyano derivatives (Journal article)
Vibrationally resolved charge transfer of O³? with molecular hydrogen (Journal article)
2003
Structure-property relationships and momentum space quantities: Hammett s-constants (Journal article)
Modern valence-bond description of chemical reaction mechanisms: The 1,3-dipolar addition of methyl azide to ethene (Journal article)
Electron reorganization in chemical reactions. structural changes from the analysis of bond order profiles (Journal article)
Classification of reaction pathways via momentum-space and quantum molecular similarity measures (Journal article)
Ab initio study of charge transfer in B²? low-energy collisions with atomic hydrogen (Journal article)
Charge transfer of O³? ions with atomic hydrogen (Journal article)
Spin-coupled theory (Chapter)
Valence bond theory: Determinantal methods (Chapter)
Valence bond theory: Other methods (Chapter)
2002
Preface: Valence bond theory (Chapter)
Electron capture in collisions of S4? with helium (Journal article)
Low-Energy Charge Transfer in Multiply-Charged Ion-Atom Collisions Studied with the Combined SCVB-MOCC Approach (Journal article)
Modern Valence Bond Description of Gas-Phase Pericyclic Reactions (Chapter)
Recent developments of the SCVB method (Chapter)
Valence Bond Theory (Book)
2001
Reply to comment "Electronic reorganization in 1,3-dipolar cycloaddition of fulminic acid to acetylene" (Journal article)
Silynes (RC identical with SiR') and Disilynes (RSi identical with SiR'): Why Are Less Bonds Worth Energetically More? The research is supported by an Israel Science Foundation (ISF) and a Niedersachsen grant (to S.S.), by a U.S.-Israel Binational Science Foundation (BSF) grant (to Y.A.) and by the Minerva Foundation. S.S. and F.O. thank the European Union for a Marie Curie Fellowship (Contract number: MCFI-1999-00145). S.S. and D.D. thank P. C. Hiberty for the helpful advice. (Journal article)
DOI: 10.1002/1521-3773(20011105)40:21<4023::aid-anie4023>3.0.co;2-z
Silynes (RC=SiR ') and disilynes (RSi=SiR '): Why are less bonds worth energetically more? (Journal article)
DOI: 10.1002/1521-3773(20011105)40:21<4023::aid-anie4023>3.0.co;2-z
Semi-empirical valence bond models of conjugated alkenes with donor and acceptor substituents (Journal article)
Electron capture in collisions of S4? with atomic hydrogen (Journal article)
Modern valence-bond description of chemical reaction mechanisms: The 1,3-dipolar addition of diazomethane to ethene (Journal article)
Spin-coupled description of the chemical bonding to hypercoordinate chlorine (Journal article)
Confronting modern valence bond theory with momentum-space quantum similarity and with pair density analysis (Chapter)
Recent applications of spin-coupled valence bond theory to charge transfer collisions (Journal article)
Symmetry-separated (s+p) vs Bent-bond (O) Models of First-row Transition-metal Methylene Cations (Journal article)
2000
Spin-coupled model of the bonding in first-row transition metal methylene monocations (Journal article)
An overview of the CASVB approach to modern valence bond calculations (Chapter)
Modern valence-bond description of the mechanisms of six-electron pericyclic reactions (Chapter)
1999
Hypercoordinate bonding to main group elements: the spin-coupled point of view (Journal article)
The spin-coupled description of aromatic, antiaromatic and nonaromatic systems (Journal article)
Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems (Journal article)
DOI: 10.1002/(SICI)1097-461X(1999)74:2<223::AID-QUA17>3.0.CO;2-1
Ab initio study of charge transfer in low-energy Si³? collisions with helium (Journal article)
Ab initio modern valence bond theory (Journal article)
J. Gerratt, 1938-1997 (Journal article)
DOI: 10.1002/(sici)1097-461x(1999)74:2<71::aid-qua2>3.0.co;2-5
Visual Representations and Interpretations of Molecular Electronic Structure: The Survival and Re-emergence of Valence Bond Theory (Chapter)
1998
Modern VB representations of CASSCF wave functions and the fully-variational optimization of modern VB wave functions using the CASVB strategy (Journal article)
Modern valence-bond description of chemical reaction mechanisms: the 1,3-dipolar addition of fulminic acid to ethyne (Journal article)
Potential energy curves and ?/?R couplings for electron capture in low-energy collisions of silicon ions with helium and atomic hydrogen (Journal article)
The spin-coupled description of phenylenedimethylidene (Journal article)
Modern valence bond descriptions of molecular excited states: An application of CASVB (Journal article)
Classical and quantum dynamics on the collinear potential energy surface for the reaction of Li with H2 (Journal article)
Spin-coupled description of fluorocyclophosphazenes (NPF2)3, (NPF2)4, (NPF2)5 (Journal article)
Modern valence-bond description of chemical reaction mechanisms: Diels-Alder reaction (Journal article)
Liquid structure of halomethanes (Journal article)
The biorthogonal method for optimizing modern valence bond wavefunctions (Journal article)
Optimization of virtual orbitals in the framework of a multiconfiguration spin-coupled wave function (Journal article)
Spin-coupled calculations based on projected spin eigenfunctions (Journal article)
Ab initio study of charge transfer in low energy Si²? collisions with atomic hydrogen (Journal article)
A quantum molecular similarity approach to anti-HIV activity (Journal article)
Nonorthogonal weights of modern VB wavefunctions. Implementation and applications within CASVB (Journal article)
Quantum molecular similarity via momentum-space indices (Journal article)
Spin-coupled theory (Chapter)
1997
Fully variational optimization of modern VB wave functions using the CASVB strategy (Journal article)
DOI: 10.1002/(SICI)1097-461X(1997)65:5<439::AID-QUA8>3.0.CO;2-X
Conrotatory and disrotatory pathways in the electrocyclic isomerization of cyclobutene to cis-butadiene: The spin-coupled viewpoint (Journal article)
Normalization of projected spin eigenfunctions (Journal article)
Antiferromagnetic spin couplings in cyclobutadiene chains (Journal article)
Chemical bonding in oxofluorides of hypercoordinate sulfur (Journal article)
Theoretical investigation of thiophene oligomers: A spin-coupled study (Journal article)
The electronic structure of borabenzene: Combination of an aromatic p-sextet and a reactive s-framework (Journal article)
DOI: 10.1002/(SICI)1097-461X(1997)63:2<441::AID-QUA15>3.0.CO;2-B
Spin-coupled valence bond study of the reaction between benzene and a methyl cation (Journal article)
Modern valence bond theory (Journal article)
Study of the electronic states of the allyl radical using spin-coupled valence bond theory (Journal article)
State- and isotope-dependent charge transfer of N4? with atomic hydrogen in astrophysical and fusion plasmas (Journal article)
The liquid structure of trifluoromethane (Journal article)
Interaction forces and energy transfer dynamics of LiH (¹S?) and helium atoms .1. The ab initio evaluation of the lowest potential energy surface (Journal article)
A New Approach to Valence Bond Calculations: CASVB (Chapter)
Ab initio study of charge transfer in low-energy collisions of Si4? with helium (Journal article)
Ab initio study of electron capture in low-energy collisions of N4? with hydrogen (Journal article)
Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB (Journal article)
Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB (Journal article)
(Journal article)
1996
Making use of how quickly electrons move in molecules (Journal article)
On the definitions of bond index and valence for correlated wave functions (Journal article)
Chemical bonding in oxohalides of hypercoordinate nitrogen and phosphorus (Journal article)
DOI: 10.1002/(SICI)1097-461X(1996)60:1<393::AID-QUA38>3.3.CO;2-J
Modern valence-bond description of the electronic structure of benzocyclobutadiene (Journal article)
DOI: 10.1002/(SICI)1097-461X(1996)60:1<545::AID-QUA53>3.0.CO;2-6
Momentum-space electron densities - Localized orbitals in hydrocarbons, boranes, and transition metal complexes (Journal article)
DOI: 10.1002/(SICI)1097-461X(1996)60:1<579::AID-QUA56>3.0.CO;2-2
Optimized spin-coupled virtual orbitals (Journal article)
DOI: 10.1002/(SICI)1097-461X(1996)60:1<225::AID-QUA24>3.0.CO;2-C
The extraordinary electronic structure of N2S2 (Journal article)
Pair populations and effective valencies from ab initio SCF and spin-coupled wave functions (Journal article)
DOI: 10.1002/(SICI)1097-461X(1996)57:3<501::AID-QUA24>3.3.CO;2-G
A modern valence bond approach for interatomic potentials (Journal article)
Exact transformations of CI spaces, VB representations of CASSCF wavefunctions and the optimization of VB wavefunctions (Journal article)
Modern valence bond representations of CASSCF wavefunctions (Journal article)
Momentum-space similarity: some recent applications (Chapter)
1995
AROMATIC ELECTROPHILIC SUBSTITUTION - A MODERN VALENCE-BOND STUDY (Journal article)
MODERN VALENCE-BOND DESCRIPTION OF THE GROUND-STATE OF Li2? (Journal article)
MODERN VALENCE-BOND DESCRIPTION OF BONDING IN STRAINED 3-MEMBERED RINGS - CYCLOPROPANE, AZIRIDINE, ETHENE OXIDE, PHOSPHIRANE AND THIIRANE (Journal article)
BONDING IN YXXY DIHALIDES AND DIHYDRIDES OF DIOXYGEN AND DISULFUR (Journal article)
MODERN VALENCE-BOND DESCRIPTION OF (CH3)4Li4 (Journal article)
THE UNUSUAL COORDINATION OF CARBON-ATOMS IN BICYCLIC 1,6-METHANO[10]ANNULENE - A MODERN VALENCE-BOND STUDY (Journal article)
Applications of momentum-space similarity (Journal article)
THE ELECTRONIC-STRUCTURE OF CYCLOOCTATETRAENE AND THE MODERN VALENCE-BOND UNDERSTANDING OF ANTIAROMATICITY (Journal article)
POPULATION ANALYSIS OF PAIR DENSITIES - A STUDY OF BASIS SET DEPENDENCE (Journal article)
CATALYTIC CHEMISTRY OF FURAN AND THIOPHENE - AB-INITIO CALCULATIONS, USING THE SPIN-COUPLED VALENCE-BOND METHOD, OF THE INTERACTION OF FURAN AND THIOPHENE WITH A POSITIVELY CHARGED CENTER (Journal article)
NEUTRON-DIFFRACTION PLUS MOLECULAR-DYNAMICS - A POWERFUL APPROACH FOR UNDERSTANDING LIQUID STRUCTURE (Journal article)
MOMENTUM-SPACE ELECTRON-DENSITIES AND QUANTUM MOLECULAR SIMILARITY (Journal article)
Molecular similarity and momentum space (Chapter)
SPINS - A COLLECTION OF ALGORITHMS FOR SYMBOLIC GENERATION AND TRANSFORMATION OF MANY-ELECTRON SPIN EIGENFUNCTIONS (Journal article)
1994
CHEMICAL-BONDS - A TOPOLOGICAL CLASSIFICATION (Journal article)
SPIN CORRELATION IN p-ELECTRON SYSTEMS FROM SPIN-COUPLED WAVE-FUNCTION. II. FURTHER APPLICATIONS (Journal article)
SPIN CORRELATION IN p-ELECTRON SYSTEMS FROM SPIN-COUPLED WAVE-FUNCTIONS. I. THEORY AND 1ST APPLICATIONS (Journal article)
STUDY OF THE ELECTRONIC STATES OF THE BENZENE MOLECULE USING SPIN-COUPLED VALENCE-BOND THEORY (Journal article)
THE NATURE OF THE CARBON-CARBON BONDS IN CYCLOPROPANE AND CYCLOBUTANE - A COMPARISON BASED ON SPIN-COUPLED THEORY (Journal article)
SPIN-COUPLED DESCRIPTION OF ORGANIC-REACTION PATHWAYS - THE CYCLOADDITION REACTION OF 2 ETHENE MOLECULES (Journal article)
CHEMICAL BONDING TO HYPERCOORDINATE 2ND-ROW ATOMS - D-ORBITAL PARTICIPATION VERSUS DEMOCRACY (Journal article)
THE CALCULATION OF MOLECULAR RESPONSE PROPERTIES USING PERTURBED SPIN-COUPLED WAVE-FUNCTIONS .1. BASIC THEORY (Journal article)
THE CALCULATION OF MOLECULAR RESPONSE PROPERTIES USING PERTURBED SPIN-COUPLED WAVE-FUNCTIONS .2. POLARIZABILITY AND MAGNETIC-SUSCEPTIBILITY OF H2 AND LiH AS FUNCTIONS OF INTERNUCLEAR DISTANCE (Journal article)
SPIN-COUPLED STUDY OF THE ELECTRONIC-STRUCTURE OF POLYENYL RADICALS C3H5-C9H11 (Journal article)
VIBRATIONAL LEVELS IN THE N4?+H CHARGE-TRANSFER SYSTEM (Journal article)
SPIN-COUPLED VALENCE-BOND THEORY OF VAN DER WAALS SYSTEMS - APPLICATION TO LiH...He (Journal article)
THE COULSON-FISCHER PLUS r12 WAVE-FUNCTION FOR H2 (Journal article)
1993
MOLECULAR SIMILARITY OF ANTI-HIV PHOSPHOLIPIDS (Journal article)
IONIC HALIDES AND OXIDES AT HIGH-PRESSURE - CALCULATED HUGONIOTS, ISOTHERMS AND THERMAL PRESSURES (Journal article)
BENT VERSUS s-p BONDS IN ETHENE AND ETHYNE - THE SPIN-COUPLED POINT-OF-VIEW (Journal article)
EXPANSION OF THE SPIN-COUPLED WAVE-FUNCTION IN SLATER DETERMINANTS (Journal article)
Electronic Structure of Atoms and Molecules (Chapter)
ON THE ROLE OF DIFFERENT SPIN BASES WITHIN SPIN-COUPLED THEORY (Journal article)
POTENTIAL CFC REPLACEMENTS - TROPHOSPHERIC LIFETIMES OF C3 HYDROFLUOROCARBONS AND HYDROFLUOROETHERS (Journal article)
Predicted lifetimes of hydrofluorocarbons (HFCs) and hydrofluoroethers (HFEs) from simple correlations (Conference Paper)
THE LOWEST SINGLET AND TRIPLET-STATES OF O-BENZYNE - SPIN-COUPLED INTERPRETATION OF THE ELECTRONIC-STRUCTURE AT CAS SCF EQUILIBRIUM GEOMETRIES (Journal article)
1992
CORE-VALENCE SEPARATION IN THE SPIN-COUPLED WAVE-FUNCTION - A FULLY VARIATIONAL TREATMENT BASED ON A 2ND-ORDER CONSTRAINED OPTIMIZATION PROCEDURE (Journal article)
A MOMENTUM-SPACE APPROACH TO MOLECULAR SIMILARITY (Journal article)
CHARGE-TRANSFER OF N4? WITH ATOMIC-HYDROGEN (Journal article)
SPIN-COUPLED DESCRIPTION OF CYCLOBUTADIENE AND 2,4-DIMETHYLENECYCLOBUTANE-1,3-DIYL - ANTIPAIRS (Journal article)
CHEMICAL BONDING TO LITHIUM CLUSTERS - INTERACTION OF Li5 WITH H-ATOMS (Journal article)
THE SPIN-COUPLED DESCRIPTION OF LITHIUM CLUSTERS .1. OPTIMAL GEOMETRICAL ARRANGEMENTS AND BODY-CENTERED-CUBIC FRAGMENTS (Journal article)
POPULATION OF LONG-LIVED VIBRATIONAL LEVELS OF CO - I¹S? AND D¹? (Journal article)
MOLECULAR DISSIMILARITY - A MOMENTUM-SPACE CRITERION (Journal article)
POLAR SOLIDS AT HIGH-PRESSURE - NAF (Journal article)
THE CALCULATED BEHAVIOUR OF PERICLASE (MGO) AT HIGH TEMPERATURES AND PRESSURES (Chapter)
TROPOSPHERIC LIFETIMES OF POTENTIAL CFC REPLACEMENTS - RATE COEFFICIENTS FOR REACTION WITH THE HYDROXYL RADICAL (Journal article)
1991
THE SPIN-COUPLED DESCRIPTION OF LITHIUM CLUSTERS .2. PLANAR ARRANGEMENTS OF RHOMBUS UNITS (Journal article)
ELECTRONIC-STRUCTURE OF DIBORANE AND B3H8? - B-H-B BRIDGES AND CLOSED BBB BONDS (Journal article)
Ionic solids at high pressures and elevated temperatures: MgO (periclase) (Journal article)
Theoretical studies of fluorocarbons, hydrofluorocarbons and hydrochlorofluorocarbons (Conference Paper)
APPLICATIONS OF SPIN-COUPLED VALENCE BOND THEORY (Journal article)
HYBRIDS AND BOND FORMATION - EXCURSIONS IN MOMENTUM SPACE (Journal article)
ON THE BONDING IN B2H6 AND THE LONE PAIRS IN H2O - THE USE OF LOCALIZED MOLECULAR-ORBITALS IN SPIN-COUPLED CALCULATIONS (Journal article)
THE AB-INITIO SPIN-COUPLED DESCRIPTION OF THE PROCESS HCN?CH+N (Journal article)
1990
Corrigenda (Journal article)
ORGANIC-REACTIVITY - NEW LIGHT ON OLD CONCEPTS (Journal article)
REACTIONS OF HYDROFLUOROCARBONS AND HYDROCHLOROFLUOROCARBONS WITH THE HYDROXYL RADICAL - REPLY (Journal article)
A molecular catastrophe (Journal article)
AB INITIO SPIN-COUPLED DESCRIPTION OF THE REACTIONS CH2(¹A1)+H2?CH4 AND CH4?CH3(²A1')+H (Journal article)
THEORETICAL-STUDIES OF FLUOROCARBONS .2. FLUORINE AND CHLORINE SUBSTITUTED ALKANES (Journal article)
Ab initio predictions for silicon analogs of astrophysically interesting molecules: SiC2H2, SiH2CN, SiH2C2, and CH2CSi (Journal article)
REACTIONS OF HYDROFLUOROCARBONS AND HYDROCHLOROFLUOROCARBONS WITH THE HYDROXYL RADICAL (Journal article)
THE MODERN VB DESCRIPTIONS OF CH2, CH2?, SiH2, AND SiH2? (Journal article)
THE PRACTICAL CALCULATION OF INTERIONIC POTENTIALS IN SOLIDS USING ELECTRON GAS THEORY (Journal article)
THE SPIN-COUPLED APPROACH TO ELECTRONIC STRUCTURE (Journal article)
THE SPIN-COUPLED VALENCE BOND DESCRIPTION OF BENZENOID AROMATIC-MOLECULES (Journal article)
THEORETICAL-STUDIES OF FLUOROCARBONS .1. SMALL PERFLUOROALKANE MOLECULES (Journal article)
THEORETICAL-STUDIES OF FLUOROCARBONS .3. PRIMARY, SECONDARY, TERTIARY AND QUATERNARY CENTERS (Journal article)
The spin-coupled valence bond theory of molecular electronic structure (Chapter)
1989
ELECTRONIC-STRUCTURE OF MONOMERIC METHYL-LITHIUM (Journal article)
MOMENTUM SPACE STUDIES OF LARGE POLYENES (Journal article)
SPIN-COUPLED VALENCE BOND STUDY OF THE LITHIUM HYDRIDE ANION (Journal article)
THE ELECTRONIC-STRUCTURE OF HETEROAROMATIC MOLECULES .3. A COMPARISON OF BENZENE, BORAZINE, AND BOROXINE (Journal article)
ON THE BONDING TO TRANSITION-METAL ATOMS IN LOW OXIDATION-STATES (Journal article)
Ab initio studies of small fluorocarbons (Conference Paper)
ON THE BONDING IN 2,4-DIMETHYLENECYCLOBUTANE-1,3-DIYL (Journal article)
A NOVEL-APPROACH TO MOLECULAR SIMILARITY (Journal article)
THE MODERN VALENCE BOND DESCRIPTION OF NAPHTHALENE (Journal article)
THEORETICAL-STUDY OF LOW-LYING ¹S? AND ¹? STATES OF CO .2. TRANSITION DIPOLE-MOMENTS, OSCILLATOR-STRENGTHS, AND RADIATIVE LIFETIMES (Journal article)
Erratum (Journal article)
THE ELECTRONIC-STRUCTURE OF 1,3-DIPOLES - HYPERVALENT ATOMS (Journal article)
THE ELECTRONIC-STRUCTURE OF HETEROAROMATIC MOLECULES .1. 6-MEMBERED RINGS (Journal article)
THE ELECTRONIC-STRUCTURE OF HETEROAROMATIC MOLECULES .2. 5-MEMBERED RINGS (Journal article)
1988
THEORETICAL-STUDY OF THE (3ss)¹? RYDBERG STATE OF CO (Journal article)
AB INITIO GEOMETRIES FOR C2n?1H,C2n?1H?, AND C2n?1H2 SPECIES FOR n=1,2,3 (Journal article)
TOPOLOGICAL PARTITIONING OF ELECTRON-DENSITIES FROM SPIN-COUPLED WAVEFUNCTIONS (Journal article)
Computer-assisted learning in Chemistry (Chapter)
SPIN-COUPLED VALENCE BOND THEORY (Journal article)
SPIN-COUPLED VB STUDY OF THE DI-CATIONS OF METHANE, AMMONIA AND WATER (Journal article)
THE AB INITIO SPIN-COUPLED DESCRIPTION OF METHANE - HYBRIDIZATION WITHOUT PRECONCEPTIONS (Journal article)
VALENCE BOND CALCULATIONS OF THE DEGREE OF COVALENCY IN A C-X BOND - APPLICATION TO CH4 AND CH3Li (Journal article)
1987
BOND FORMATION IN MOMENTUM SPACE (Journal article)
LOCAL DENSITY APPROXIMATIONS AND MOMENTUM-SPACE PROPERTIES IN LIGHT MOLECULES AND IONIC SOLIDS (Journal article)
THE ELECTRONIC-STRUCTURE OF CH2 AND THE CYCLOADDITION REACTION OF METHYLENE WITH ETHENE (Journal article)
THE ELECTRONIC-STRUCTURE OF THE BENZENE MOLECULE (Journal article)
CALCULATION OF POTENTIAL-ENERGY CURVES FOR ELECTRON-CAPTURE BY C³? FROM NEUTRAL LITHIUM USING SPIN-COUPLED VB THEORY (Journal article)
STUDY OF THE SPECTRUM AND DECAY OF THE DOUBLY CHARGED WATER ION USING SPIN-COUPLED VALENCE BOND THEORY (Journal article)
THE ELECTRONIC-STRUCTURE OF 1,3-DIPOLES - SPIN-COUPLED DESCRIPTIONS OF NITRONE AND DIAZOMETHANE (Journal article)
THEORETICAL-STUDY OF LOW-LYING ¹S? STATES AND ¹? STATES OF CO .1. POTENTIAL-ENERGY CURVES AND DIPOLE-MOMENTS (Journal article)
MUTUAL NEUTRALIZATION AND CHEMIIONIZATION IN COLLISIONS OF ALKALI-METAL AND HALOGEN ATOMS (Journal article)
THE INTERPRETATION OF BINARY (E, 2E) SPECTROSCOPY USING SPIN-COUPLED THEORY (Journal article)
1986
AB INITIO INVESTIGATION OF LOW-LYING ²S? AND ²? STATES OF NO²? (Journal article)
THE ELECTRONIC-STRUCTURE OF THE BENZENE MOLECULE (Journal article)
POTENTIAL-ENERGY SURFACES FOR THE REACTION OF B?(¹S,³P) WITH H2 USING SPIN-COUPLED VB THEORY - ASYMPTOTIC REGIONS OF THE SURFACES (Journal article)
MOMENTUM SPACE PROPERTIES AND LOCAL DENSITY APPROXIMATIONS IN SMALL MOLECULES - A CRITICAL-APPRAISAL (Journal article)
SPECTRUM AND DECAY OF THE DOUBLY CHARGED WATER ION (Journal article)
AB INITIO VALENCE-BOND THEORY (Journal article)
CALCULATION OF POTENTIAL-ENERGY CURVES FOR THE PROCESS C³?(²L)+H(¹S)?C²?(nl n'l' ¹L)+H? USING SPIN-COUPLED VALENCE-BOND THEORY (Journal article)
1985
On the accuracy of the Breit-Pauli approximation for fine-structure intervals in light atoms: significance for molecular calculations (Journal article)
SPIN-COUPLED VALENCE BOND STUDY OF LOW-LYING STATES OF LiHe (Journal article)
DISTRIBUTED MULTIPOLE ANALYSIS FROM CHARGE PARTITIONING BY ZERO-FLUX SURFACES - THE STRUCTURE OF HF COMPLEXES (Journal article)
THE DIPOLE-MOMENT OF LiH(X¹S?) - SPIN-COUPLED VALENCE-BOND STUDY (Journal article)
INCLUSION OF THE ELECTRON ANOMALY IN EFFECTIVE-HAMILTONIANS FOR PERTURBATIVE (BREIT-PAULI) AND NON-PERTURBATIVE APPROACHES TO FINE-STRUCTURE (Journal article)
FINE-STRUCTURE SPLITTINGS IN THE BORON AND FLUORINE ISOELECTRONIC-SEQUENCES - COMPARISON OF PERTURBATIVE (BREIT-PAULI) AND NON-PERTURBATIVE (MCDF-EAL) PREDICTIONS (Journal article)
A 2-PHOTON PROCESS IN GASEOUS Na2 (Journal article)
MCSCF STUDY OF THE SPIN-ORBIT COUPLING IN OH (X²?i) (Journal article)
AB INITIO COMPUTATION OF MOLECULAR SIMILARITY (Journal article)
LOCAL DENSITY APPROXIMATIONS TO MOMENTS OF MOMENTUM OF DIATOMIC-MOLECULES WITH HARTREE-FOCK-ROOTHAAN QUALITY ELECTRON DISTRIBUTIONS (Journal article)
THE GRADIENT EXPANSIONS OF THE KINETIC-ENERGY AND THE MEAN MOMENTUM FOR LIGHT DIATOMIC-MOLECULES (Journal article)
1984
LASER-EXCITED FLUORESCENCE OF THE (2)¹Su? DOUBLE-MINIMUM STATE OF Na2 STUDIED BY FOURIER-TRANSFORM SPECTROMETRY (Journal article)
RADIATIVE CHARGE-TRANSFER AND RADIATIVE ASSOCIATION OF HELIUM-IONS WITH NEON ATOMS (Journal article)
STUDIES OF MOLECULAR-STATES USING SPIN-COUPLED VALENCE-BOND THEORY (Journal article)
ON THE ACCURACY OF THE BREIT-PAULI APPROXIMATION FOR FINE-STRUCTURE INTERVALS IN LIGHT-ATOMS - SIGNIFICANCE FOR MOLECULAR CALCULATIONS (Journal article)
DOUBLE-MINIMUM (2)¹Su? STATE OF Na2 (Journal article)
ENERGY-TRANSFER IN OXYGEN HYDROGEN COLLISIONS (Journal article)
1983
CHARGE PARTITIONING BY ZERO-FLUX SURFACES - THE ACIDITIES AND BASICITIES OF SIMPLE ALIPHATIC-ALCOHOLS AND AMINES (Journal article)
THE USE OF UNIVERSAL EVEN-TEMPERED BASIS-SETS IN SPIN-COUPLED WAVEFUNCTIONS - THE ELECTRON-AFFINITY OF Li(²S) (Journal article)
Ab initio spin-orbit coupling constants for potential exotic interstellar molecules (Journal article)
Ab initio molecular orbital calculations for chemists (Book)
THEORETICAL INVESTIGATION OF THE X²S? AND C²S? STATES OF BeH (Journal article)
THEORETICAL-STUDY OF AIH? - SPIN SPLITTING, CORE POLARIZATION, AND INTERSTELLAR CHEMISTRY (Journal article)
UNIVERSAL EVEN-TEMPERED BASIS-SETS FOR NEGATIVE MOLECULAR-IONS (Journal article)
1982
UNIVERSAL SYSTEMATIC SEQUENCE OF EVEN-TEMPERED EXPONENTIAL-TYPE FUNCTIONS IN ELECTRONIC-STRUCTURE STUDIES (Journal article)
ABINITIO CALCULATION OF MOLECULAR SPIN-ORBIT-COUPLING CONSTANTS USING A UNIVERSAL EVEN-TEMPERED BASIS SET OF EXPONENTIAL FUNCTIONS (Journal article)
SPIN-ORBIT COUPLING AND SPIN SPLITTING IN HeNe? (Journal article)
ACCIDENTAL PREDISSOCIATION IN LITHIUM DIMER - A THEORETICAL INVESTIGATION (Journal article)
ABINITIO CALCULATION OF ATOMIC SPIN ORBIT COUPLING-CONSTANTS USING A UNIVERSAL SYSTEMATIC SEQUENCE OF EVEN-TEMPERED EXPONENTIAL-TYPE BASIS-SETS (Journal article)
SPIN SPLITTING IN THE X²S? STATE OF MgH (Journal article)
SPIN-ORBIT-COUPLING CONSTANTS FOR THE ²E STATES OF CH3O AND CH3F? (Journal article)
THE SPIN ORBIT INTERACTION IN THE p*?n PHOSPHORESCENCE OF FORMALDEHYDE (Journal article)
UNIVERSAL SYSTEMATIC SEQUENCES OF EVEN-TEMPERED BASIS FUNCTIONS IN ELECTRONIC-STRUCTURE STUDIES OF NEGATIVE-IONS (Journal article)
1981
General discussion (Journal article)
Spin-orbit coupling and ? doubling in NaAr (Journal article)
2ND-ORDER AND 3RD-ORDER ?-DOUBLING CONSTANTS IN SH (Journal article)
THE NATURE OF THE A²? STATE IN BeF - ?-DOUBLING CONSTANTS (Journal article)
THEORETICAL-STUDY OF THE HCCS RADICAL (Journal article)
Spin-orbit coupling in the butadiyne ion (Journal article)
SPIN-ORBIT-COUPLING IN CCN AND CNC (Journal article)
Spin splitting in BH? (Journal article)
Ab initio calculation of higher order corrections to ? doubling and spin splitting in diatomic molecules (Journal article)
Direct summation over vibrational levels: ? doubling in HF? (Journal article)
NOBLE-GAS MOLECULAR-IONS (Journal article)
Spin-Orbit Coupling in Molecules (Book)
Spin-orbit coupling effects in diatomic molecules (Thesis / Dissertation)
THEORETICAL STUDY OF SiO2? (Journal article)
1980
SPIN DOUBLING IN CaH (Journal article)
SPIN-ORBIT-COUPLING AND LAMBDA-DOUBLING IN LIO (Journal article)
SiH: ? doubling and "core polarization" (Journal article)
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