Publications
Selected publications
2024
Spin-Coupled Generalized Valence Bond Theory: An Appealing Orbital Theory of the Electronic Structure of Atoms and Molecules
Dunning, T. H., Cooper, D. L., Xu, L. T., & Karadakov, P. B. (2024). Spin-Coupled Generalized Valence Bond Theory: An Appealing Orbital Theory of the Electronic Structure of Atoms and Molecules. In Comprehensive Computational Chemistry (pp. 354-402). Elsevier. doi:10.1016/b978-0-12-821978-2.00017-9
2023
Reassessing the Composition of Hybrid Orbitals in Contemporary VB Calculations
Cooper, D. L., Penotti, F. E., & Karadakov, P. B. (2023). Reassessing the Composition of Hybrid Orbitals in Contemporary VB Calculations. JOURNAL OF PHYSICAL CHEMISTRY A, 127(23), 4949-4956. doi:10.1021/acs.jpca.3c01857
Valence Bond Theory
Atkins, P., Ratcliffe, G., Wormald, M., & Paula, J. D. (2023). Valence Bond Theory. Oxford University Press. doi:10.1093/hesc/9780198830108.003.0044
Magnetic Shielding Analysis of Bonding in [1.1.1]Propellane
Karadakov, P. B., Stewart, B., & Cooper, D. L. (2023). Magnetic Shielding Analysis of Bonding in [1.1.1]Propellane. JOURNAL OF PHYSICAL CHEMISTRY A. doi:10.1021/acs.jpca.2c06450
Spin-Coupled Generalized Valence Bond Theory: An Appealing Orbital Theory of the Electronic Structure of Atoms and Molecules
Dunning, T. H., Cooper, D. L., Xu, L. T., & Karadakov, P. B. (2023). Spin-Coupled Generalized Valence Bond Theory: An Appealing Orbital Theory of the Electronic Structure of Atoms and Molecules. In Comprehensive Computational Chemistry, First Edition: Volume 1-4 (Vol. 1, pp. V1-354-V1-402). doi:10.1016/B978-0-12-821978-2.00017-9
2022
Investigating István Mayer’s “improved” definitions of bond orders and free valence for correlated singlet-state wave functions
Cooper, D. L., Ponec, R., & Karadakov, P. B. (2022). Investigating Istvan Mayer's "improved" definitions of bond orders and free valence for correlated singlet-state wave functions. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 122(8). doi:10.1002/qua.26612
2021
Valence Bond and Molecular Orbital: Two Powerful Theories that Nicely Complement One Another
Galbraith, J. M., Shaik, S., Danovich, D., Braida, B., Wu, W., Hiberty, P., . . . Dunning, T. H. J. (2021). Valence Bond and Molecular Orbital: Two Powerful Theories that Nicely Complement One Another. JOURNAL OF CHEMICAL EDUCATION, 98(12), 3617-3620. doi:10.1021/acs.jchemed.1c00919
Role of dynamical electron correlation in the differences in bonding between CaAlH₃ and MgAlH₃
Penotti, F. E., Cooper, D. L., & Karadakov, P. B. (2021). Role of Dynamical Electron Correlation in the Differences in Bonding between CaAlH<sub>3</sub> and MgAlH<sub>3</sub>. JOURNAL OF PHYSICAL CHEMISTRY A, 125(18), 3912-3919. doi:10.1021/acs.jpca.1c02422
Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds
Dunning Jr., T., Xu, L. T., Cooper, D. L., & Karadakov, P. B. (2021). Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds. Journal of Physical Chemistry A, 125(10), 2021-2050. doi:10.1021/acs.jpca.0c10472
2020
Comparison of DAFH and FALDI-like approaches
Cooper, D. L., de Lange, J. H., & Ponec, R. (2020). Comparison of DAFH and FALDI-like approaches. THEORETICAL CHEMISTRY ACCOUNTS, 139(12). doi:10.1007/s00214-020-02686-w
Excited-state Aromaticity Reversals in Möbius Annulenes
Karadakov, P. B., Di, M., & Cooper, D. L. (2020). Excited-State Aromaticity Reversals in Mobius Annulenes. JOURNAL OF PHYSICAL CHEMISTRY A, 124(46), 9611-9616. doi:10.1021/acs.jpca.0c08594
Are multicentre bond indices and related quantities reliable predictors of excited-state aromaticity?
Ponec, R., Cooper, D. L., & Karadakov, P. B. (2020). Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?. MOLECULES, 25(20). doi:10.3390/molecules25204791
Nature of the chemical bonding in D3h [MH₃M]⁺ cations (M = Be, Mg)
Penotti, F. E., Cooper, D. L., Karadakov, P. B., & Ponec, R. (2020). Nature of the chemical bonding in D3h [MH₃M]⁺ cations (M = Be, Mg). International Journal of Quantum Chemistry. doi:10.22541/au.157592439.94326425
Resolving a puzzling anomaly in the spin-coupled generalized valence bond description of benzene
Xu, L. T., Cooper, D. L., & Dunning, Jr, T. H. (2020). Resolving a puzzling anomaly in the spin-coupled generalized valence bond description of benzene. Journal of Computational Chemistry, 41(15), 1421-1426. doi:10.1002/jcc.26185
2019
Nine questions on energy decomposition analysis
Andrés, J., Boto, R. A., Ayers, P. W., Carbó-Dorca, R., Chermette, H., Cioslowski, J., . . . Zins, É. -L. (2019). Nine questions on energy decomposition analysis. Journal of Computational Chemistry, 40(26), 2248-2283. doi:10.1002/jcc.26003
Is the S₂N₂ ring a singlet diradical? Critical analysis of alternative valence bond descriptions
Penotti, F. E., Cooper, D. L., & Karadakov, P. B. (2019). Is the S<sub>2</sub>N<sub>2</sub> ring a singlet diradical? Critical analysis of alternative valence bond descriptions. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 119(7). doi:10.1002/qua.25845
2018
Does the electronic structure of Möbius annulenes follow Heilbronner’s ideas?
Karadakov, P. B., & Cooper, D. L. (2018). Does the electronic structure of Möbius annulenes follow Heilbronner’s ideas?. ChemPhysChem, 19(23), 3186-3190. doi:10.1002/cphc.201800884
Magnetic shielding, aromaticity, antiaromaticity and bonding in the low-lying electronic states of S₂N₂
Karadakov, P. B., Al-Yassiri, M. A. H., & Cooper, D. L. (2018). Magnetic shielding, aromaticity, antiaromaticity and bonding in the low-lying electronic states of S₂N₂. Chemistry: A European Journal, 24(63), 16791-16803. doi:10.1002/chem.201804292
Cover Feature: Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low‐Lying Electronic States of S<sub>2</sub>N<sub>2</sub> (Chem. Eur. J. 63/2018)
Karadakov, P. B., Al‐Yassiri, M. A. H., & Cooper, D. L. (2018). Cover Feature: Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low‐Lying Electronic States of S<sub>2</sub>N<sub>2</sub> (Chem. Eur. J. 63/2018). Chemistry – A European Journal, 24(63), 16700. doi:10.1002/chem.201805086
Study of the antimalarial activity of 4-aminoquinoline compounds against chloroquine-sensitive and chloroquine-resistant parasite strains
Lawrenson, A. S., Cooper, D. L., O'Neill, P. M., & Berry, N. G. (2018). Study of the antimalarial activity of 4-aminoquinoline compounds against chloroquine-sensitive and chloroquine-resistant parasite strains. JOURNAL OF MOLECULAR MODELING, 24(9). doi:10.1007/s00894-018-3755-z
Theoretical investigations of the chemical bonding in MM′O₂ clusters (M, M′ = Be, Mg, Ca).
Ponec, R., & Cooper, D. L. (2018). Theoretical investigations of the chemical bonding in MM'O<sub>2</sub> clusters (M, M' = Be, Mg, Ca). JOURNAL OF MOLECULAR MODELING, 24(9). doi:10.1007/s00894-018-3764-y
Electronic structure and bonding situation in M₂O₂ (M = Be, Mg, Ca) rhombic clusters
Li, W. -L., Lu, J. -B., Zhao, L., Ponec, R., Cooper, D. L., Li, J., & Frenking, G. (2018). Electronic Structure and Bonding Situation in M<sub>2</sub>O<sub>2</sub> (M = Be, Mg, Ca) Rhombic Clusters. JOURNAL OF PHYSICAL CHEMISTRY A, 122(10), 2816-2822. doi:10.1021/acs.jpca.8b01335
Surface tension, density and composition in the methane-pentane system at high pressure
Satherley, J., Cooper, D. L., & Schiffrin, D. J. (2018). Surface tension, density and composition in the methane-pentane system at high pressure. Fluid Phase Equilibria, 456, 193-202. doi:10.1016/j.fluid.2017.10.023
Insights into molecular electronic structure from domain-averaged Fermi hole (DAFH) and bond order analysis using correlated density matrices
Cooper, D. L., & Ponec, R. (2018). Insights into molecular electronic structure from domain-averaged Fermi hole (DAFH) and bond order analysis using correlated density matrices. In R. Carbó-Dorca, & T. Chakraborty (Eds.), Quantum Chemistry at the Dawn of the 21st Century (Vol. 1, 1 ed., pp. 405-443). New Jersey: Apple Academic Press.
2017
Modern valence-bond descriptions of polycyclic fused aromatic compounds involving cyclopropenyl rings
Karadakov, P. B., & Cooper, D. L. (2017). Modern valence-bond descriptions of polycyclic fused aromatic compounds involving cyclopropenyl rings. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1116, 32-39. doi:10.1016/j.comptc.2017.01.003
Reassessing spin-coupled (full generalized valence bond) descriptions of ozone using three-center bond indices
Cooper, D. L., Penotti, F. E., & Ponec, R. (2017). Reassessing spin-coupled (full generalized valence bond) descriptions of ozone using three-center bond indices. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1116, 40-49. doi:10.1016/j.comptc.2016.12.010
Insights from domain-averaged Fermi hole (DAFH) analysis and multicenter bond indices into the nature of Be(0) bonding
Ponec, R., & Cooper, D. L. (2017). Insights from domain-averaged Fermi hole (DAFH) analysis and multicenter bond indices into the nature of Be(0) bonding. STRUCTURAL CHEMISTRY, 28(4), 1033-1043. doi:10.1007/s11224-017-0914-2
Sensitive Analysis of Protein Adsorption to Colloidal Gold by Differential Centrifugal Sedimentation
Davidson, A. M., Brust, M., Cooper, D. L., & Volk, M. (2017). Sensitive Analysis of Protein Adsorption to Colloidal Gold by Differential Centrifugal Sedimentation. ANALYTICAL CHEMISTRY, 89(12), 6807-6814. doi:10.1021/acs.analchem.7b01229
2016
Modern valence-Bond description of homoaromaticity
Karadakov, P. B., & Cooper, D. L. (2016). Modern Valence-Bond Description of Homoaromaticity. Journal of Physical Chemistry A, 120(43), 8769-8779. doi:10.1021/acs.jpca.6b09426
Combining rival π-space descriptions of O₃ and of SO₂
Penotti, F. E., & Cooper, D. L. (2016). Combining rival -space descriptions of O<sub>3</sub> and of SO<sub>2</sub>. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116(9), 718-730. doi:10.1002/qua.25094
2015
New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C₂
Cooper, D. L., Ponec, R., & Kohout, M. (2015). New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C₂. Molecular Physics, 114(7-8), 1270-1284. doi:10.1080/00268976.2015.1112925
Three-dimensional networks containing rectangular Sr₄ and Ba₄ units: Synthesis, structure, bonding, and potential application for Ne gas separation
Mandal, S., Pan, S., Deb, D., Giri, S., Duley, S., Radenkovic, S., . . . Chattaraj, P. K. (2015). Three-dimensional networks containing rectangular Sr<sub>4</sub> and Ba<sub>4</sub> units: Synthesis, structure, bonding, and potential application for Ne gas separation. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115(20), 1501-1509. doi:10.1002/qua.24970
Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules?
Cooper, D. L., Ponec, R., & Kohout, M. (2015). Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules?. MOLECULAR PHYSICS, 113(13-14), 1682-1689. doi:10.1080/00268976.2015.1004377
Combining symmetry-separated and bent-bond spin-coupled models of cylindrically symmetric multiple bonding
Penotti, F. E., & Cooper, D. L. (2015). Combining symmetry-separated and bent-bond spin-coupled models of cylindrically symmetric multiple bonding. MOLECULAR PHYSICS, 113(13-14), 1690-1694. doi:10.1080/00268976.2015.1005705
Bonding in Singlet and Triplet Butalene: Insights from Spin-Coupled Theory
Cooper, D. L., Karadakov, P. B., & Duke, B. J. (2015). Bonding in Singlet and Triplet Butalene: Insights from Spin-Coupled Theory. JOURNAL OF PHYSICAL CHEMISTRY A, 119(10), 2169-2175. doi:10.1021/acs.jpca.5b00522
Six questions on topology in theoretical chemistry
Ayers, P. L. A., Boyd, R. J. B., Bultinck, P., Caffarel, M. D., Carbo-Dorca, R. E., Causa, M. F., . . . Tsirelson, V. X. (2015). Six questions on topology in theoretical chemistry. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1053, 2-16. doi:10.1016/j.comptc.2014.09.028
Why is the bond multiplicity in C₂ so elusive?
Cooper, D. L., Penotti, F. E., & Ponec, R. (2015). Why is the bond multiplicity in C₂ so elusive?. Computational and Theoretical Chemistry, 1053, 189-194. doi:10.1016/j.comptc.2014.08.024
Modern valence-bond description of aromatic annulene ions
Karadakov, P. B., & Cooper, D. L. (2015). Modern valence-bond description of aromatic annulene ions. In Highlights in Theoretical Chemistry (pp. 123-130). Springer Berlin Heidelberg. doi:10.1007/978-3-662-47051-0_11
2014
Bonding in benzodicyclobutadiene isomers: insights from modern valence bond theory
Cooper, D. L., & Karadakov, P. B. (2014). Bonding in benzodicyclobutadiene isomers: insights from modern valence bond theory. MOLECULAR PHYSICS, 112(21), 2840-2852. doi:10.1080/00268976.2014.914598
Modern valence-bond description of aromatic annulene ions
Karadakov, P. B., & Cooper, D. L. (2013). Modern valence-bond description of aromatic annulene ions. THEORETICAL CHEMISTRY ACCOUNTS, 133(1). doi:10.1007/s00214-013-1421-1
2013
High-Resolution Sizing of Monolayer-Protected Gold Clusters by Differential Centrifugal Sedimentation
Krpetic, Z., Davidson, A. M., Volk, M., Levy, R., Brust, M., & Cooper, D. L. (2013). High-Resolution Sizing of Monolayer-Protected Gold Clusters by Differential Centrifugal Sedimentation. ACS NANO, 7(10), 8881-8890. doi:10.1021/nn403350v
Bond formation in diatomic transition metal hydrides: Insights from the analysis of domain-averaged fermi holes
Cooper, D. L., & Ponec, R. (2013). Bond formation in diatomic transition metal hydrides: Insights from the analysis of domain-averaged fermi holes. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113(2), 102-111. doi:10.1002/qua.24172
2012
Spin-Coupled Theory for '<i>N</i> Electrons in <i>M</i> Orbitals' Active Spaces
Karadakov, P. B., Cooper, D. L., Duke, B. J., & Li, J. (2012). Spin-Coupled Theory for '<i>N</i> Electrons in <i>M</i> Orbitals' Active Spaces. JOURNAL OF PHYSICAL CHEMISTRY A, 116(26), 7238-7244. doi:10.1021/jp303998h
2011
Variational second order density matrix study of F₃⁻: Importance of subspace constraints for size-consistency
van Aggelen, H., Verstichel, B., Bultinck, P., Van Neck, D., Ayers, P. W., & Cooper, D. L. (2011). Variational second order density matrix study of F<sub>3</sub><SUP>-</SUP>: Importance of subspace constraints for size-consistency. JOURNAL OF CHEMICAL PHYSICS, 134(5). doi:10.1063/1.3532409
2010
Influence of Atoms-in-Molecules Methods on Shared-Electron Distribution Indices and Domain-Averaged Fermi Holes
Bultinck, P., Cooper, D. L., & Ponec, R. (2010). Influence of Atoms-in-Molecules Methods on Shared-Electron Distribution Indices and Domain-Averaged Fermi Holes. JOURNAL OF PHYSICAL CHEMISTRY A, 114(33), 8754-8763. doi:10.1021/jp101707w
Chemical verification of variational second-order density matrix based potential energy surfaces for the N₂ isoelectronic series
van Aggelen, H., Verstichel, B., Bultinck, P., Van Neck, D., Ayers, P. W., & Cooper, D. L. (2010). Chemical verification of variational second-order density matrix based potential energy surfaces for the N<sub>2</sub> isoelectronic series. JOURNAL OF CHEMICAL PHYSICS, 132(11). doi:10.1063/1.3354910
ChemInform Abstract: Spin‐Coupled Descriptions of Organic Reactivity
Cooper, D. L., & Karadakov, P. B. (2010). ChemInform Abstract: Spin‐Coupled Descriptions of Organic Reactivity. ChemInform, 41(3). doi:10.1002/chin.201003262
2009
Anatomy of Bond Formation: Insights from the Analysis of Domain-Averaged Fermi Holes in Momentum Space
Cooper, D. L., & Ponec, R. (2009). Anatomy of Bond Formation: Insights from the Analysis of Domain-Averaged Fermi Holes in Momentum Space. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109(11), 2383-2392. doi:10.1002/qua.22046
Comparison Between the Performances of the Spin-Projected Hartree-Fock, Generalized Valence-Bond, and Spin-Coupled Approaches
Karadakov, P. B., & Cooper, D. L. (2009). Comparison Between the Performances of the Spin-Projected Hartree-Fock, Generalized Valence-Bond, and Spin-Coupled Approaches. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109(11), 2447-2455. doi:10.1002/qua.22004
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)
Karadakov, P. B., Cooper, D. L., & Uhe, A. (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). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109(9), 1807-1811. doi:10.1002/qua.21961
Predictions of Toxicity to Chlorella vulgaris and the Use of Momentum-space Descriptors
Al-Fahemi, J. H. A., Cooper, D. L., & Allan, N. L. (2009). Predictions of Toxicity to Chlorella vulgaris and the Use of Momentum-space Descriptors. CROATICA CHEMICA ACTA, 82(1), 311-316. Retrieved from https://www.webofscience.com/
QSAR using momentum-space and trivial feature count descriptors - An application to <i>Tetrahymena pyriformis</i> toxicity
Al-Fahemi, J. H. A., Cooper, D. L., & Allan, N. L. (2009). QSAR using momentum-space and trivial feature count descriptors - An application to <i>Tetrahymena pyriformis</i> toxicity. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 901(1-3), 56-59. doi:10.1016/j.theochem.2009.01.007
Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes
Bultinck, P., Cooper, D. L., & Van Neck, D. (2009). Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11(18), 3424-3429. doi:10.1039/b821734c
Spin-coupled descriptions of organic reactivity
Cooper, D. L., & Karadakov, P. B. (2009). Spin-coupled descriptions of organic reactivity. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 28(2), 169-206. doi:10.1080/01442350902996092
2008
Spin-Coupled Description of Aromaticity in the Retro Diels-Alder Reaction of Norbornene
Hill, J. G., Cooper, D. L., & Karadakov, P. B. (2008). Spin-Coupled Description of Aromaticity in the Retro Diels-Alder Reaction of Norbornene. JOURNAL OF PHYSICAL CHEMISTRY A, 112(50), 12823-12828. doi:10.1021/jp800969k
Analytic models of domain-averaged fermi holes: A new tool for the study of the nature of chemical bonds
Ponec, R., Cooper, D. L., & Savin, A. (2008). Analytic models of domain-averaged fermi holes: A new tool for the study of the nature of chemical bonds. CHEMISTRY-A EUROPEAN JOURNAL, 14(11), 3338-3345. doi:10.1002/chem.200701727
A one-electron approximation to domain-averaged Fermi hole analysis
Cooper, D. L., & Ponec, R. (2008). A one-electron approximation to domain-averaged Fermi hole analysis. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(9), 1319-1329. doi:10.1039/b715904h
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
Ponec, R. (2007). Anatomy of bond formation. domain-averaged fermi holes as a tool for the study of the nature of the chemical bonding in Li<sub>2</sub>, Li<sub>4</sub>, and F<sub>2</sub>. JOURNAL OF PHYSICAL CHEMISTRY A, 111(44), 11294-11301. doi:10.1021/jp070817f
Investigating the utility of momentum-space descriptors for predicting blood-brain barrier penetration
Al-Fahemi, J. H. A., Cooper, D. L., & Allan, N. L. (2007). Investigating the utility of momentum-space descriptors for predicting blood-brain barrier penetration. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 26(3), 607-612. doi:10.1016/j.jmgm.2007.01.002
Modern Valence Bond Theory
Cooper, D. L., Gerratt, J., & Raimondi, M. (1987). Modern Valence Bond Theory. Unknown Journal, 319-397. doi:10.1002/9780470142943.ch6
Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds from the analysis of domain-averaged Fermi holes
Ponec, R., & Cooper, D. L. (2007). Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds from the analysis of domain-averaged Fermi holes. FARADAY DISCUSSIONS, 135, 31-42. doi:10.1039/b605313k
The unusual electronic mechanism of the [1,5] hydrogen shift in (<i>Z</i>)-1,3-pentadiene predicted by modern valence bond theory
Karadakov, P. B., Hill, J. G., & Cooper, D. L. (2007). The unusual electronic mechanism of the [1,5] hydrogen shift in (<i>Z</i>)-1,3-pentadiene predicted by modern valence bond theory. FARADAY DISCUSSIONS, 135, 285-297. doi:10.1039/b605100f
2006
Modern valence-bond-like representations of selected D₆h "aromatic" rings
Hill, J. G., Cooper, D. L., & Karadakov, P. B. (2006). Modern valence-bond-like representations of selected <i>D</i><sub>6<i>h</i></sub> "aromatic" rings. JOURNAL OF PHYSICAL CHEMISTRY A, 110(25), 7913-7917. doi:10.1021/jp057458d
A spin-coupled study of the Claisen rearrangement of allyl vinyl ether
Hill, J. G., Karadakov, P. B., & Cooper, D. L. (2006). A spin-coupled study of the Claisen rearrangement of allyl vinyl ether. THEORETICAL CHEMISTRY ACCOUNTS, 115(4), 212-220. doi:10.1007/s00214-005-0007-y
The spin-coupled picture of clamped benzenes
Hill, J. G., Karadakov, P. B., & Cooper, D. L. (2006). The spin-coupled picture of clamped benzenes. MOLECULAR PHYSICS, 104(5-7), 677-680. doi:10.1080/0028970500417630
The electronic structure of nitrilimine: absence of the carbenic form
Cargnoni, F., Molteni, G., Cooper, D. L., Raimondi, M., & Ponti, A. (2006). The electronic structure of nitrilimine: absence of the carbenic form. CHEMICAL COMMUNICATIONS, (9), 1030-1032. doi:10.1039/b517030c
2005
The quantitative use of momentum-space descriptors
Al-Fahemi, J. H., Cooper, D. L., & Allan, N. L. (2005). The quantitative use of momentum-space descriptors. CHEMICAL PHYSICS LETTERS, 416(4-6), 376-380. doi:10.1016/j.cplett.2005.09.055
Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds
Ponec, R., & Cooper, D. L. (2005). Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 727(1-3), 133-138. doi:10.1016/j.theochem.2005.02.032
The use of momentum-space descriptors for predicting octanol-water partition coefficients
Al-Fahemi, J. H., Cooper, D. L., & Allan, N. L. (2005). The use of momentum-space descriptors for predicting octanol-water partition coefficients. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 727(1-3), 57-61. doi:10.1016/j.theochem.2005.02.016
Spin-coupled study of the electronic mechanism of the hetero-diels-alder reaction of acrolein and ethene
Blavins, J. J., Cooper, D. L., & Karadakov, P. B. (2005). Spin-coupled study of the electronic mechanism of the hetero-diels-alder reaction of acrolein and ethene. JOURNAL OF PHYSICAL CHEMISTRY A, 109(1), 231-235. doi:10.1021/jp047431e
Chemistry and bonding
Cooper, D. L. (2005). Chemistry and bonding. Chemistry World, 2, 54.
2004
Multicenter bonding and the structure of electron-rich molecules. Model of three-center four-electron bonding reconsidered
Ponec, R., Yuzhakov, G., & Cooper, D. L. (2004). Multicenter bonding and the structure of electron-rich molecules. Model of three-center four-electron bonding reconsidered. THEORETICAL CHEMISTRY ACCOUNTS, 112(5-6), 419-430. doi:10.1007/s00214-004-0597-9
Target isotope effects for vibrationally-resolved electron capture in low-energy collisions of O³⁺ with molecular hydrogen
Stancil, P. C., Wang, J. G., Turner, A. R., & Cooper, D. L. (2004). Target isotope effects for vibrationally-resolved electron capture in low-energy collisions of O<SUP>3+</SUP> with molecular hydrogen. FARADAY DISCUSSIONS, 127, 73-80. doi:10.1039/b314016d
Spin-coupled study of addition reactions of singlet dihalocarbenes with ethene
Blavins, J. J., Cooper, D. L., & Karadakov, P. B. (2004). Spin-coupled study of addition reactions of singlet dihalocarbenes with ethene. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 98(5), 465-472. doi:10.1002/qua.20081
Generalized population analysis of three-center two-electron bonding
Ponec, R., & Cooper, D. L. (2004). Generalized population analysis of three-center two-electron bonding. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 97(6), 1002-1011. doi:10.1002/qua.20007
Modern valence bond description of the electronic mechanisms of S<sub>N</sub>2 identity reactions
Blavins, J. J., Cooper, D. L., & Karadakov, P. B. (2004). Modern valence bond description of the electronic mechanisms of S<sub>N</sub>2 identity reactions. JOURNAL OF PHYSICAL CHEMISTRY A, 108(5), 914-920. doi:10.1021/jp037348b
Aromatic vs diradical character in the transition states of the cope rearrangements of 1,5-hexadiene and its cyano derivatives
Blavins, J. J., Cooper, D. L., & Karadakov, P. B. (2004). Aromatic vs diradical character in the transition states of the cope rearrangements of 1,5-hexadiene and its cyano derivatives. JOURNAL OF PHYSICAL CHEMISTRY A, 108(1), 194-202. doi:10.1021/jp036660i
Silynes (RC≡SiR′) and Disilynes (RSi≡SiR′): Why Are Less Bonds Worth Energetically More?
Danovich, D., Ogliaro, F., Karni, M., Apeloig, Y., Cooper, D. L., & Shaik, S. (2004). Silynes (RC≡SiR′) and Disilynes (RSi≡SiR′): Why Are Less Bonds Worth Energetically More?. Angewandte Chemie International Edition, 43(2), 141. doi:10.1002/anie.200390646
Silynes (RC≡SiR′) and Disilynes (RSi≡SiR′): Why Are Less Bonds Worth Energetically More?
Danovich, D., Ogliaro, F., Karni, M., Apeloig, Y., Cooper, D. L., & Shaik, S. (2004). Silynes (RC≡SiR′) and Disilynes (RSi≡SiR′): Why Are Less Bonds Worth Energetically More?. Angewandte Chemie, 116(2), 143. doi:10.1002/ange.200390672
Vibrationally resolved charge transfer of O³⁺ with molecular hydrogen
Wang, J. G., Stancil, P. C., Turner, A. R., & Cooper, D. L. (2004). Vibrationally resolved charge transfer of O<SUP>3+</SUP> with molecular hydrogen -: art. no. 062702. PHYSICAL REVIEW A, 69(6). doi:10.1103/PhysRevA.69.062702
2003
Structure-property relationships and momentum space quantities: Hammett σ-constants
Amat, L., Carbó-Dorca, R., Cooper, D. L., Allan, N. L., & Ponec, R. (2003). Structure-property relationships and momentum space quantities:: Hammett σ-constants. MOLECULAR PHYSICS, 101(21), 3159-3162. doi:10.1080/00268970310001632499
Modern valence-bond description of chemical reaction mechanisms: The 1,3-dipolar addition of methyl azide to ethene
Blavins, J. J., Karadakov, P. B., & Cooper, D. L. (2003). Modern valence-bond description of chemical reaction mechanisms: The 1,3-dipolar addition of methyl azide to ethene. JOURNAL OF PHYSICAL CHEMISTRY A, 107(14), 2548-2559. doi:10.1021/jp027331d
Electron reorganization in chemical reactions. structural changes from the analysis of bond order profiles
Ponec, R., Yuzhakov, G., & Cooper, D. L. (2003). Electron reorganization in chemical reactions. structural changes from the analysis of bond order profiles. JOURNAL OF PHYSICAL CHEMISTRY A, 107(12), 2100-2105. doi:10.1021/jp027431j
Classification of reaction pathways via momentum-space and quantum molecular similarity measures
Amat, L., Carbó-Dorca, R., Cooper, D. L., & Allan, N. L. (2003). Classification of reaction pathways via momentum-space and quantum molecular similarity measures. CHEMICAL PHYSICS LETTERS, 367(1-2), 207-213. doi:10.1016/S0009-2614(02)01701-3
Ab initio study of charge transfer in B²⁺ low-energy collisions with atomic hydrogen
Turner, A. R., Cooper, D. L., Wang, J. G., & Stancil, P. C. (2003). <i>Ab initio</i> study of charge transfer in B<SUP>2+</SUP> low-energy collisions with atomic hydrogen -: art. no. 012704. PHYSICAL REVIEW A, 68(1). doi:10.1103/PhysRevA.68.012704
Charge transfer of O³⁺ ions with atomic hydrogen
Wang, J. G., Stancil, P. C., Turner, A. R., & Cooper, D. L. (2003). Charge transfer of O<SUP>3+</SUP> ions with atomic hydrogen -: art. no. 012710. PHYSICAL REVIEW A, 67(1). doi:10.1103/PhysRevA.67.012710
Valence bond theory: Determinantal methods
Sironi, M., Cooper, D. L., & Raimondi, M. (2003). Valence bond theory: Determinantal methods. In S. Wilson (Ed.), Handbook of Molecular Physics and Quantum Chemistry (Vol. 2, pp. 140-147). Chichester: John Wiley. Retrieved from http://eu.wiley.com/WileyCDA/WileyTitle/productCd-0471623741.html
Valence bond theory: Other methods
Cooper, D. L. (2003). Valence bond theory: Other methods. In S. Wilson (Ed.), Handbook of Molecular Physics and Quantum Chemistry (Vol. 2, pp. 169-172). Chichester: John Wiley. Retrieved from http://eu.wiley.com/WileyCDA/WileyTitle/productCd-0471623741.html
2002
Modern Valence Bond Description of Gas‐Phase Pericyclic Reactions
Cooper, D. L., Karadakov, P. B., & Thorsteinsson, T. (2002). Modern Valence Bond Description of Gas‐Phase Pericyclic Reactions. ChemInform, 33(51), 274. doi:10.1002/chin.200251274
Preface: Valence bond theory
Cooper, D. L. (2002). Valence bond theory: Preface. In Unknown Book (Vol. 10).
Electron capture in collisions of S⁴⁺ with helium
Wang, J. G., Turner, A. R., Cooper, D. L., Schultz, D. R., Rakovic, M. J., Fritsch, W., . . . Zygelman, B. (2002). Electron capture in collisions of S<SUP>4+</SUP> with helium. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 35(14), 3137-3156. doi:10.1088/0953-4075/35/14/310
Chapter 2 Modern Valence Bond Description of Gas-Phase Pericyclic Reactions
Cooper, D. L., Karadakov, P. B., & Thorsteinsson, T. (2002). Chapter 2 Modern Valence Bond Description of Gas-Phase Pericyclic Reactions. In Valence Bond Theory (Vol. 10, pp. 41-53). Elsevier. doi:10.1016/s1380-7323(02)80003-6
Chapter 9 Recent developments of the SCVB method
Sironi, M., Raimondi, M., Martinazzo, R., Gianturco, F. A., & Cooper, D. L. (2002). Chapter 9 Recent developments of the SCVB method. In Valence Bond Theory (Vol. 10, pp. 261-277). Elsevier. doi:10.1016/s1380-7323(02)80010-3
Low-Energy Charge Transfer in Multiply-Charged Ion-Atom Collisions Studied with the Combined SCVB-MOCC Approach
Cooper, D. L., Stancil, P. C., Turner, A. R., Wang, J. G., Clarke, N. J., & Zygelman, B. (2002). Low-Energy Charge Transfer in Multiply-Charged Ion-Atom Collisions Studied with the Combined SCVB-MOCC Approach. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 3(3), 220-229. doi:10.3390/i3030220
Modern Valence Bond Description of Gas-Phase Pericyclic Reactions
Cooper, D. L., Karadakov, P. B., & Thorsteinsson, T. (2002). Modern Valence Bond Description of Gas-Phase Pericyclic Reactions. In Theoretical and Computational Chemistry (pp. 41-53). Elsevier. doi:10.1016/s1380-7323(02)80003-6
Preface
Cooper, D. L. (2002). Preface. In Theoretical and Computational Chemistry (pp. v). Elsevier. doi:10.1016/s1380-7323(02)80001-2
Recent developments of the SCVB method
Sironi, M., Raimondi, M., Martinazzo, R., Gianturco, F. A., & Cooper, D. L. (2002). Recent developments of the SCVB method. In Theoretical and Computational Chemistry (pp. 261-277). Elsevier. doi:10.1016/s1380-7323(02)80010-3
2001
Reply to comment "Electronic reorganization in 1,3-dipolar cycloaddition of fulminic acid to acetylene"
Karadakov, P. B., & Cooper, D. L. (2001). Reply to comment "Electronic reorganization in 1,3-dipolar cycloaddition of fulminic acid to acetylene". JOURNAL OF PHYSICAL CHEMISTRY A, 105(48), 10946. doi:10.1021/jp011935k
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.
Danovich, D., Ogliaro, F., Karni, M., Apeloig, Y., Cooper, D. L., & Shaik, S. (2001). 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. . Angewandte Chemie (International ed. in English), 40(21), 4023-4026. doi:3.0.co;2-z">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?
Danovich, D., Ogliaro, F., Karni, M., Apeloig, Y., Cooper, D. L., & Shaik, S. (2001). Silynes (RC≡SiR′) and disilynes (RSi≡SiR′):: Why are less bonds worth energetically more?. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 40(21), 4023-+. doi:3.0.CO;2-Z">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?
Danovich, D., Ogliaro, F., Karni, M., Apeloig, Y., Cooper, D. L., & Shaik, S. (2001). Silynes (RC≡SiR′) and Disilynes (RSi≡SiR′): Why Are Less Bonds Worth Energetically More?. Angewandte Chemie, 113(21), 4146-4150. doi:3.0.co;2-n">10.1002/1521-3757(20011105)113:21<4146::aid-ange4146>3.0.co;2-n
Semi-empirical valence bond models of conjugated alkenes with donor and acceptor substituents
Wu, J., & Cooper, D. L. (2001). Semi-empirical valence bond models of conjugated alkenes with donor and acceptor substituents. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 3(12), 2419-2423. doi:10.1039/b101316p
Electron capture in collisions of S⁴⁺ with atomic hydrogen
Stancil, P. C., Turner, A. R., Cooper, D. L., Schultz, D. R., Rakovic, M. J., Fritsch, W., & Zygelman, B. (2001). Electron capture in collisions of S<SUP>4+</SUP> with atomic hydrogen. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 34(12), 2481-2504. doi:10.1088/0953-4075/34/12/313
Modern valence-bond description of chemical reaction mechanisms: The 1,3-dipolar addition of diazomethane to ethene
Blavins, J. J., Karadakov, P. B., & Cooper, D. L. (2001). Modern valence-bond description of chemical reaction mechanisms: The 1,3-dipolar addition of diazomethane to ethene. JOURNAL OF ORGANIC CHEMISTRY, 66(12), 4285-4292. doi:10.1021/jo015560a
Spin-coupled description of the chemical bonding to hypercoordinate chlorine
Cooper, D. L. (2001). Spin-coupled description of the chemical bonding to hypercoordinate chlorine. THEORETICAL CHEMISTRY ACCOUNTS, 105(4-5), 323-327. doi:10.1007/PL00013292
Confronting modern valence bond theory with momentum-space quantum similarity and with pair density analysis
Cooper, D. L., Allan, N. L., & Karadakov, P. B. (2001). Confronting modern valence bond theory with momentum-space quantum similarity and with pair density analysis. In Mathematical and Computational Chemistry (pp. 169-185). Springer US. doi:10.1007/978-1-4757-3273-3_11
Recent applications of spin-coupled valence bond theory to charge transfer collisions
Cooper, D. L., Clarke, N. J., Stancil, P. C., & Zygelman, B. (2001). Recent applications of spin-coupled valence bond theory to charge transfer collisions. ADVANCES IN QUANTUM CHEMISTRY, VOL 40: NEW PERSPECTIVES IN QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, PT 2, 40, 37-48. doi:10.1016/S0065-3276(01)40008-6
Symmetry-separated (σ+π) vs Bent-bond (Ω) Models of First-row Transition-metal Methylene Cations
Ogliaro, F., Loades, S. D., Cooper, D. L., & Karadakov, P. B. (2001). Symmetry-separated (σ+π) <i>vs</i> bent-bond (Ω) models of first-row transition-metal methylene cations. NEW TRENDS IN QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, VOL 1, 6, 281-311. Retrieved from https://www.webofscience.com/
2000
Spin-coupled model of the bonding in first-row transition metal methylene monocations
Ogliaro, F., Loades, S. D., Cooper, D. L., & Karadakov, P. B. (2000). Spin-coupled model of the bonding in first-row transition metal methylene monocations. JOURNAL OF PHYSICAL CHEMISTRY A, 104(30), 7091-7098. doi:10.1021/jp994430r
An overview of the CASVB approach to modern valence bond calculations
Thorsteinsson, T., & Cooper, D. L. (2000). An overview of the CASVB approach to modern valence bond calculations. In A. Hernández-Laguna, J. Maruani, R. McWeeny, & S. Wilson (Eds.), Quantum Systems in Chemistry and Physics. Volume 1: Basic Problems and Model Systems. (pp. 303-326). Dordrecht: Kluwer. Retrieved from http://www.springer.com/gb/book/9780792359692
Modern valence-bond description of the mechanisms of six-electron pericyclic reactions
Karadakov, P. B., Cooper, D. L., Thorsteinsson, T., & Gerratt, J. (2000). Modern valence-bond description of the mechanisms of six-electron pericyclic reactions. In A. Hernández-Laguna, J. Maruani, R. McWeeny, & S. Wilson (Eds.), Quantum Systems in Chemistry and Physics. Volume 1: Basic Problems and Model Systems. (pp. 327-344). Dordrecht: Kluwer. Retrieved from http://www.springer.com/gb/book/9780792359692
1999
Hypercoordinate bonding to main group elements: the spin-coupled point of view
Cooper, D. L., Gerratt, J., & Raimondi, M. (1999). Hypercoordinate bonding to main group elements: the spin-coupled point of view. Unknown Journal, 537-553. doi:10.1016/s1380-7323(99)80022-3
The spin-coupled description of aromatic, antiaromatic and nonaromatic systems
Cooper, D. L., Gerratt, J., & Raimondi, M. (1999). The spin-coupled description of aromatic, antiaromatic and nonaromatic systems. Unknown Journal, 503-518. doi:10.1016/s1380-7323(99)80020-x
Ab initio study of charge transfer in low-energy Si³⁺ collisions with helium
Stancil, P. C., Clarke, N. J., Zygelman, B., & Cooper, D. L. (1999). <i>Ab initio</i> study of charge transfer in low-energy Si<SUP>3+</SUP> collisions with helium. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 32(6), 1523-1534. doi:10.1088/0953-4075/32/6/015
Ab initio modern valence bond theory
Raimondi, M., & Cooper, D. L. (1999). Ab initio modern valence bond theory. CORRELATION AND LOCALIZATION, 203, 105-120. Retrieved from https://www.webofscience.com/
Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems
Ogliaro, F., Cooper, D. L., & Karadakov, P. B. (1999). Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 74(2), 223-229. doi:3.3.CO;2-T">10.1002/(SICI)1097-461X(1999)74:2<223::AID-QUA17>3.3.CO;2-T
J. Gerratt, 1938-1997
Wilson, S., Raimondi, M., & Cooper, D. L. (1999). J. Gerratt, 1938-1997. International Journal of Quantum Chemistry, 74(2), 71-76. doi:3.0.co;2-5">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
Cooper, D. L. (1999). Visual Representations and Interpretations of Molecular Electronic Structure: The Survival and Re-emergence of Valence Bond Theory. In Visual Representations and Interpretations (pp. 131-138). Springer London. doi:10.1007/978-1-4471-0563-3_13
1998
Modern VB representations of CASSCF wave functions and the fully-variational optimization of modern VB wave functions using the CASVB strategy
Cooper, D. L., Thorsteinsson, T., & Gerratt, J. (1998). Modern VB representations of CASSCF wave functions and the fully-variational optimization of modern VB wave functions using the CASVB strategy. ADVANCES IN QUANTUM CHEMISTRY, VOL 32: QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, PT II, 32, 51-67. doi:10.1016/S0065-3276(08)60406-2
Modern valence-bond description of chemical reaction mechanisms: the 1,3-dipolar addition of fulminic acid to ethyne
Karadakov, P. B., Cooper, D. L., & Gerratt, J. (1998). Modern valence-bond description of chemical reaction mechanisms: the 1,3-dipolar addition of fulminic acid to ethyne. THEORETICAL CHEMISTRY ACCOUNTS, 100(1-4), 222-229. doi:10.1007/s002140050383
Potential energy curves and ∂/∂R couplings for electron capture in low-energy collisions of silicon ions with helium and atomic hydrogen
Clarke, N. J., & Cooper, D. L. (1998). Potential energy curves and partial derivative/partial derivativeR couplings for electron capture in low-energy collisions of silicon ions with helium and atomic hydrogen. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 94(22), 3295-3299. doi:10.1039/a804819c
The spin-coupled description of phenylenedimethylidene
Friis-Jensen, B., Cooper, D. L., Rettrup, S., & Karadakov, P. B. (1998). The spin-coupled description of phenylenedimethylidene. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 94(22), 3301-3305. doi:10.1039/a804983a
Spin‐coupled Theory
Gerratt, J., Cooper, D. L., Karadakov, P. B., & Raimondi, M. (1998). Spin‐coupled Theory. Wiley. doi:10.1002/0470845015.csa020m
Classical and quantum dynamics on the collinear potential energy surface for the reaction of Li with H₂
Clarke, N. J., Sironi, M., Raimondi, M., Kumar, S., Gianturco, F. A., Buonomo, E., & Cooper, D. L. (1998). Classical and quantum dynamics on the collinear potential energy surface for the reaction of Li with H<sub>2</sub>. CHEMICAL PHYSICS, 233(1), 9-27. doi:10.1016/S0301-0104(98)00131-1
Spin-coupled description of fluorocyclophosphazenes (NPF₂)₃, (NPF₂)₄, (NPF₂)₅
Raimondi, M., Sironi, M., Gerratt, J., Cooper, D. L., & Karadakov, P. B. (1998). Spin-coupled description of fluorocyclophosphazenes (NPF<sub>2</sub>)<sub>3</sub>, (NPF<sub>2</sub>)<sub>4</sub>, (NPF<sub>2</sub>)<sub>5</sub>. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 94(11), 1541-1545. doi:10.1039/a708127h
Modern valence-bond description of chemical reaction mechanisms:: <i>Diels-Alder</i> reaction
Karadakov, P. B., Cooper, D. L., & Gerratt, J. (1998). Modern valence-bond description of chemical reaction mechanisms:: <i>Diels-Alder</i> reaction. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 120(16), 3975-3981. doi:10.1021/ja9741741
Liquid structure of halomethanes
Mort, K. A., Johnson, K. A., Cooper, D. L., Burgess, A. N., & Howells, W. S. (1998). Liquid structure of halomethanes. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 94(6), 765-770. doi:10.1039/a707272d
The biorthogonal method for optimizing modern valence bond wavefunction
THORSTEINSSON, T., & COOPER, D. (1998). The biorthogonal method for optimizing modern valence bond wavefunction. Molecular Physics, 93(4), 663-674. doi:10.1080/00268979809482252
The biorthogonal method for optimizing modern valence bond wavefunctions
Thorsteinsson, T., & Cooper, D. L. (1998). The biorthogonal method for optimizing modern valence bond wavefunctions. MOLECULAR PHYSICS, 93(4), 663-674. doi:10.1080/002689798168998
Optimization of virtual orbitals in the framework of a multiconfiguration spin-coupled wave function
Clarke, N. J., Raimondi, M., Sironi, M., Gerratt, J., & Cooper, D. L. (1998). Optimization of virtual orbitals in the framework of a multiconfiguration spin-coupled wave function. THEORETICAL CHEMISTRY ACCOUNTS, 99(1), 8-17. doi:10.1007/s002140050297
Spin-coupled calculations based on projected spin eigenfunctions
Friis-Jensen, B., Cooper, D. L., & Rettrup, S. (1998). Spin-coupled calculations based on projected spin eigenfunctions. THEORETICAL CHEMISTRY ACCOUNTS, 99(1), 64-67. doi:10.1007/s002140050304
Ab initio study of charge transfer in low energy Si²⁺ collisions with atomic hydrogen
Clarke, N. J., Stancil, P. C., Zygelman, B., & Cooper, D. L. (1998). Ab initio study of charge transfer in low energy Si<SUP>2+</SUP> collisions with atomic hydrogen. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 31(3), 533-545. doi:10.1088/0953-4075/31/3/019
A quantum molecular similarity approach to anti-HIV activity
Measures, P. T., Mort, K. A., Cooper, D. L., & Allan, N. L. (1998). A quantum molecular similarity approach to anti-HIV activity. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 423(1-2), 113-123. doi:10.1016/S0166-1280(96)05020-8
Modern valence bond descriptions of molecular excited states: An application of CASVB
Thorsteinsson, T., & Cooper, D. L. (1998). Modern valence bond descriptions of molecular excited states: An application of CASVB. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 70(4-5), 637-650. doi:3.0.CO;2-#">10.1002/(SICI)1097-461X(1998)70:4/5<637::AID-QUA10>3.0.CO;2-#
Nonorthogonal weights of modern VB wavefunctions. Implementation and applications within CASVB
Thorsteinsson, T., & Cooper, D. L. (1998). Nonorthogonal weights of modern VB wavefunctions. Implementation and applications within CASVB. JOURNAL OF MATHEMATICAL CHEMISTRY, 23(1-2), 105-126. doi:10.1023/A:1019100703879
Quantum molecular similarity via momentum-space indices
Allan, N. L., & Cooper, D. L. (1998). Quantum molecular similarity via momentum-space indices. JOURNAL OF MATHEMATICAL CHEMISTRY, 23(1-2), 51-60. doi:10.1023/A:1019165023444
Spin-coupled theory
Gerratt, J., Cooper, D. L., Karadakov, P. B., & Raimondi, M. (1998). Spin-coupled theory. In P. Schleyer (Ed.), Encyclopaedia of Computational Chemistry (pp. 2672-2678). Chichester: John Wiley. Retrieved from http://www.wiley.com//legacy/wileychi/ecc/
1997
Conrotatory and disrotatory pathways in the electrocyclic isomerization of cyclobutene to cis-butadiene: The spin-coupled viewpoint
Oliva, J. M., Gerratt, J., Karadakov, P. B., & Cooper, D. L. (1997). Conrotatory and disrotatory pathways in the electrocyclic isomerization of cyclobutene to cis-butadiene: The spin-coupled viewpoint. JOURNAL OF CHEMICAL PHYSICS, 107(21), 8917-8926. doi:10.1063/1.475183
Normalization of projected spin eigenfunctions
Friis-Jensen, B., Cooper, D. L., & Rettrup, S. (1997). Normalization of projected spin eigenfunctions. JOURNAL OF MATHEMATICAL CHEMISTRY, 22(2-4), 249-254. doi:10.1023/A:1019175931196
Antiferromagnetic spin couplings in cyclobutadiene chains
Raos, G., McNicholas, S. J., Gerratt, J., Cooper, D. L., & Karadakov, P. B. (1997). Antiferromagnetic spin couplings in cyclobutadiene chains. JOURNAL OF PHYSICAL CHEMISTRY B, 101(34), 6688-6691. doi:10.1021/jp971345f
ChemInform Abstract: Modern Valence Bond Theory
GERRATT, J., COOPER, D. L., KARADAKOV, P. B., & RAIMONDI, M. (1997). ChemInform Abstract: Modern Valence Bond Theory. ChemInform, 28(31). doi:10.1002/chin.199731255
Chemical bonding in oxofluorides of hypercoordinate sulfur
Cunningham, T. P., Cooper, D. L., Gerratt, J., Karadakov, P. B., & Raimondi, M. (1997). Chemical bonding in oxofluorides of hypercoordinate sulfur. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 93(13), 2247-2254. doi:10.1039/a700708f
Theoretical investigation of thiophene oligomers: A spin-coupled study
Forni, A., Sironi, M., Raimondi, M., Cooper, D. L., & Gerratt, J. (1997). Theoretical investigation of thiophene oligomers: A spin-coupled study. JOURNAL OF PHYSICAL CHEMISTRY A, 101(24), 4437-4443. doi:10.1021/jp970088b
Spin-coupled valence bond study of the reaction between benzene and a methyl cation
Raos, G., Astorri, L., Raimondi, M., Cooper, D. L., Gerratt, J., & Karadakov, P. B. (1997). Spin-coupled valence bond study of the reaction between benzene and a methyl cation. JOURNAL OF PHYSICAL CHEMISTRY A, 101(15), 2886-2892. doi:10.1021/jp9629506
Study of the electronic states of the allyl radical using spin-coupled valence bond theory
Oliva, J. M., Gerratt, J., Cooper, D. L., Karadakov, P. B., & Raimondi, M. (1997). Study of the electronic states of the allyl radical using spin-coupled valence bond theory. JOURNAL OF CHEMICAL PHYSICS, 106(9), 3663-3672. doi:10.1063/1.473460
Thorsteinsson, T., Cooper, D. L., Gerratt, J., & Raimondi, M. (1997). Unknown Title. Molecular Engineering, 7(1/2), 67-85. doi:10.1023/a:1008270112260
State- and isotope-dependent charge transfer of N⁴⁺ with atomic hydrogen in astrophysical and fusion plasmas
Stancil, P. C., Zygelman, B., Clarke, N. J., & Cooper, D. L. (1997). State- and isotope-dependent charge transfer of N4+ with atomic hydrogen in astrophysical and fusion plasmas. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 30(4), 1013-1026. doi:10.1088/0953-4075/30/4/020
The liquid structure of trifluoromethane
Mort, K. A., Johnson, K. A., Cooper, D. L., Burgess, A. N., & Howells, W. S. (1997). The liquid structure of trifluoromethane. MOLECULAR PHYSICS, 90(3), 415-424. doi:10.1080/00268979709482622
Interaction forces and energy transfer dynamics of LiH (¹Σ⁺) and helium atoms .1. The ab initio evaluation of the lowest potential energy surface
Gianturco, F. A., Kumar, S., Pathak, S. K., Raimondi, M., Sironi, M., Gerratt, J., & Cooper, D. L. (1997). Interaction forces and energy transfer dynamics of LiH ((1)Sigma(+)) and helium atoms .1. The ab initio evaluation of the lowest potential energy surface. CHEMICAL PHYSICS, 215(2), 227-238. doi:10.1016/S0301-0104(96)00264-9
A New Approach to Valence Bond Calculations: CASVB
Thorsteinsson, T., Cooper, D. L., Gerratt, J., & Raimondi, M. (1997). A New Approach to Valence Bond Calculations: CASVB. In Topics in Molecular Organization and Engineering (pp. 67-85). Springer Netherlands. doi:10.1007/978-94-011-4894-8_5
Ab initio study of charge transfer in low-energy collisions of Si⁴⁺ with helium
Stancil, P. C., Zygelman, B., Clarke, N. J., & Cooper, D. L. (1997). Ab initio study of charge transfer in low-energy collisions of Si4+ with helium. PHYSICAL REVIEW A, 55(2), 1064-1068. doi:10.1103/PhysRevA.55.1064
Ab initio study of electron capture in low-energy collisions of N⁴⁺ with hydrogen
Zygelman, B., Stancil, P. C., Clarke, N. J., & Cooper, D. L. (1997). Ab initio study of electron capture in low-energy collisions of N4+ with hydrogen. PHYSICAL REVIEW A, 56(1), 457-467. doi:10.1103/PhysRevA.56.457
Fully variational optimization of modern VB wave functions using the CASVB strategy
Cooper, D. L., Thorsteinsson, T., & Gerratt, J. (1997). Fully variational optimization of modern VB wave functions using the CASVB strategy. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 65(5), 439-451. doi:3.3.CO;2-R">10.1002/(SICI)1097-461X(1997)65:5<439::AID-QUA8>3.3.CO;2-R
Modern valence bond theory
Gerratt, J., Cooper, D. L., Karadakov, P. B., & Raimondi, M. (1997). Modern valence bond theory. CHEMICAL SOCIETY REVIEWS, 26(2), 87-100. doi:10.1039/cs9972600087
Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB
Thorsteinsson, T., Cooper, D. L., Gerratt, J., & Raimondi, M. (1997). Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB. THEORETICA CHIMICA ACTA, 95(3-4), 131-150. doi:10.1007/BF02341697
Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB
Thorsteinsson, T., Cooper, D. L., Gerratt, J., & Raimondi, M. (1997). Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB. Theoretica Chimica Acta, 95(3), 131. doi:10.1007/s002140050189
The electronic structure of borabenzene: Combination of an aromatic π-sextet and a reactive σ-framework
Karadakov, P. B., Ellis, M., & Gerratt, J. (1997). The electronic structure of borabenzene: Combination of an aromatic pi-sextet and a reactive sigma-framework. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 63(2), 441-449. Retrieved from https://www.webofscience.com/
1996
Making use of how quickly electrons move in molecules
Measures, P. T., Allan, N. L., & Cooper, D. L. (1996). Making use of how quickly electrons move in molecules. CHEMICKE LISTY, 90(4), 217-228. Retrieved from https://www.webofscience.com/
On the definitions of bond index and valence for correlated wave functions
Ponec, R., Uhlik, F., Cooper, D. L., & Jug, K. (1996). On the definitions of bond index and valence for correlated wave functions. CROATICA CHEMICA ACTA, 69(3), 933-940. Retrieved from https://www.webofscience.com/
Chemical bonding in oxohalides of hypercoordinate nitrogen and phosphorus
Cunningham, T. P., Cooper, D. L., Gerratt, J., Karadakov, P. B., & Raimondi, M. (1996). Chemical bonding in oxohalides of hypercoordinate nitrogen and phosphorus. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 60(1), 393-400. doi:3.0.CO;2-C">10.1002/(SICI)1097-461X(1996)60:1<393::AID-QUA38>3.0.CO;2-C
Modern valence-bond description of the electronic structure of benzocyclobutadiene
Karadakov, P. B., Gerratt, J., Cooper, D. L., Raimondi, M., & Sironi, M. (1996). Modern valence-bond description of the electronic structure of benzocyclobutadiene. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 60(1), 545-552. doi:3.0.CO;2-6">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
Measures, P. T., Allan, N. L., & Cooper, D. L. (1996). Momentum-space electron densities - Localized orbitals in hydrocarbons, boranes, and transition metal complexes. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 60(1), 579-592. doi:3.3.CO;2-L">10.1002/(SICI)1097-461X(1996)60:1<579::AID-QUA56>3.3.CO;2-L
Optimized spin-coupled virtual orbitals
Raimondi, M., Sironi, M., Gerratt, J., & Cooper, D. L. (1996). Optimized spin-coupled virtual orbitals. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 60(1), 225-233. doi:3.0.CO;2-C">10.1002/(SICI)1097-461X(1996)60:1<225::AID-QUA24>3.0.CO;2-C
Pair populations and effective valencies from ab initio SCF and spin-coupled wave functions
Cooper, D. L., Ponec, R., Thorsteinsson, T., & Raos, G. (1996). Pair populations and effective valencies from ab initio SCF and spin-coupled wave functions. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 57(3), 501-518. doi:3.3.CO;2-G">10.1002/(SICI)1097-461X(1996)57:3<501::AID-QUA24>3.3.CO;2-G
A modern valence bond approach for interatomic potentials
Cooper, D. L., & Thorsteinsson, T. (1996). A modern valence bond approach for interatomic potentials. PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 73(1), 175-189. doi:10.1080/13642819608239123
Exact transformations of CI spaces, VB representations of CASSCF wavefunctions and the optimization of VB wavefunctions
Thorsteinsson, T., & Cooper, D. L. (1996). Exact transformations of CI spaces, VB representations of CASSCF wavefunctions and the optimization of VB wavefunctions. THEORETICA CHIMICA ACTA, 94(4), 233-245. doi:10.1007/s002140050178
Modern valence bond representations of CASSCF wavefunctions
Thorsteinsson, T., Cooper, D. L., Gerratt, J., Karadakov, P. B., & Raimondi, M. (1996). Modern valence bond representations of CASSCF wavefunctions. THEORETICA CHIMICA ACTA, 93(6), 343-366. doi:10.1007/s002140050158
Momentum-space similarity
Measures, P. T., Allan, N. L., & Cooper, D. L. (1996). Momentum-space similarity. In Advances in Molecular Similarity (pp. 61-87). Elsevier. doi:10.1016/s1873-9776(96)80006-x
Momentum-space similarity: some recent applications
Measures, P. T., Allan, N. L., & Cooper, D. L. (1996). Momentum-space similarity: some recent applications. In R. Carbó-Dorca, & P. G. Mezey (Eds.), Advances in Molecular Similarity (Vol. 1, pp. 61-87). Greenwich, CT: JAI Press. Retrieved from http://www.elsevier.com/
The extraordinary electronic structure of N₂S₂
Gerratt, J., McNicholas, S. J., Karadakov, P. B., Sironi, M., Raimondi, M., & Cooper, D. L. (1996). The extraordinary electronic structure of N2S2. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118(27), 6472-6476. doi:10.1021/ja953994f
1995
AROMATIC ELECTROPHILIC SUBSTITUTION - A MODERN VALENCE-BOND STUDY
RAOS, G., GERRATT, J., KARADAKOV, P. B., COOPER, D. L., & RAIMONDI, M. (1995). AROMATIC ELECTROPHILIC SUBSTITUTION - A MODERN VALENCE-BOND STUDY. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 91(22), 4011-4030. doi:10.1039/ft9959104011
BONDING IN YXXY DIHALIDES AND DIHYDRIDES OF DIOXYGEN AND DISULFUR
ALLERES, D. R., COOPER, D. L., CUNNINGHAM, T. P., GERRATT, J., KARADAKOV, P. B., & RAIMONDI, M. (1995). BONDING IN YXXY DIHALIDES AND DIHYDRIDES OF DIOXYGEN AND DISULFUR. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 91(19), 3357-3362. doi:10.1039/ft9959103357
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
MITCHELL, P. C. H., RAOS, G. M., KARADAKOV, P. B., GERRATT, J., & COOPER, D. L. (1995). 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 OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 91(4), 749-758. doi:10.1039/ft9959100749
MODERN VALENCE-BOND DESCRIPTION OF (CH₃)₄Li₄
COOPER, D. L., GERRATT, J., KARADAKOV, P. B., & RAIMONDI, M. (1995). MODERN VALENCE-BOND DESCRIPTION OF (CH3)(4)LI-4. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 91(19), 3363-3365. doi:10.1039/ft9959103363
MODERN VALENCE-BOND DESCRIPTION OF THE GROUND-STATE OF Li₂⁻
PETCH, B., COOPER, D. L., GERRATT, J., KARADAKOV, P. B., & RAIMONDI, M. (1995). MODERN VALENCE-BOND DESCRIPTION OF THE GROUND-STATE OF LI-2(-). JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 91(21), 3751-3754. doi:10.1039/ft9959103751
MODERN VALENCE-BOND DESCRIPTION OF BONDING IN STRAINED 3-MEMBERED RINGS - CYCLOPROPANE, AZIRIDINE, ETHENE OXIDE, PHOSPHIRANE AND THIIRANE
KARADAKOV, P. B., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1995). MODERN VALENCE-BOND DESCRIPTION OF BONDING IN STRAINED 3-MEMBERED RINGS - CYCLOPROPANE, AZIRIDINE, ETHENE OXIDE, PHOSPHIRANE AND THIIRANE. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 341, 13-24. doi:10.1016/0166-1280(95)04241-W
ChemInform Abstract: The Electronic Structure of Cyclooctatetraene and the Modern Valence‐ Bond Understanding of Antiaromaticity.
KARADAKOV, P. B., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1995). ChemInform Abstract: The Electronic Structure of Cyclooctatetraene and the Modern Valence‐ Bond Understanding of Antiaromaticity.. ChemInform, 26(40). doi:10.1002/chin.199540037
Applications of momentum-space similarity
MEASURES, P. T., MORT, K. A., ALLAN, N. L., & COOPER, D. L. (1995). APPLICATIONS OF MOMENTUM-SPACE SIMILARITY. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 9(4), 331-340. doi:10.1007/BF00125174
THE UNUSUAL COORDINATION OF CARBON-ATOMS IN BICYCLIC 1,6-METHANO[10]ANNULENE - A MODERN VALENCE-BOND STUDY
SIRONI, M., RAIMONDI, M., COOPER, D. L., & GERRATT, J. (1995). THE UNUSUAL COORDINATION OF CARBON-ATOMS IN BICYCLIC 1,6-METHANO[10]ANNULENE - A MODERN VALENCE-BOND STUDY. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 338, 257-265. doi:10.1016/0166-1280(94)04065-Z
ChemInform Abstract: Study of the Electronic States of the Benzene Molecule Using Spin‐ Coupled Valence Bond Theory.
DA SILVA, E. C., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1995). ChemInform Abstract: Study of the Electronic States of the Benzene Molecule Using Spin‐ Coupled Valence Bond Theory.. ChemInform, 26(7). doi:10.1002/chin.199507037
NEUTRON-DIFFRACTION PLUS MOLECULAR-DYNAMICS - A POWERFUL APPROACH FOR UNDERSTANDING LIQUID STRUCTURE
BURGESS, A. N., MORT, K. A., JOHNSON, K. A., COOPER, D. L., ROGERS, S. C., & HOWELLS, W. S. (1995). NEUTRON-DIFFRACTION PLUS MOLECULAR-DYNAMICS - A POWERFUL APPROACH FOR UNDERSTANDING LIQUID STRUCTURE. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT, 354(1), 81-86. doi:10.1016/0168-9002(94)00930-9
MOMENTUM-SPACE ELECTRON-DENSITIES AND QUANTUM MOLECULAR SIMILARITY
ALLAN, N. L., & COOPER, D. L. (1995). MOMENTUM-SPACE ELECTRON-DENSITIES AND QUANTUM MOLECULAR SIMILARITY. MOLECULAR SIMILARITY I, 173, 85-111. Retrieved from https://www.webofscience.com/
Molecular Similarity and Momentum Space
Cooper, D. L., & Allan, N. L. (1995). Molecular Similarity and Momentum Space. In Molecular Similarity and Reactivity (pp. 31-55). Springer Netherlands. doi:10.1007/978-94-015-8488-3_2
POPULATION ANALYSIS OF PAIR DENSITIES - A STUDY OF BASIS SET DEPENDENCE
PONEC, R., UHLIK, F., & COOPER, D. L. (1995). POPULATION ANALYSIS OF PAIR DENSITIES - A STUDY OF BASSIS SET DEPENDENCE. CROATICA CHEMICA ACTA, 68(1), 149-155. Retrieved from https://www.webofscience.com/
SPINS - A COLLECTION OF ALGORITHMS FOR SYMBOLIC GENERATION AND TRANSFORMATION OF MANY-ELECTRON SPIN EIGENFUNCTIONS
KARADAKOV, P. B., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1995). SPINS - A COLLECTION OF ALGORITHMS FOR SYMBOLIC GENERATION AND TRANSFORMATION OF MANY-ELECTRON SPIN EIGENFUNCTIONS. THEORETICA CHIMICA ACTA, 90(1), 51-73. doi:10.1007/BF01119782
THE ELECTRONIC-STRUCTURE OF CYCLOOCTATETRAENE AND THE MODERN VALENCE-BOND UNDERSTANDING OF ANTIAROMATICITY
KARADAKOV, P. B., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1995). THE ELECTRONIC-STRUCTURE OF CYCLOOCTATETRAENE AND THE MODERN VALENCE-BOND UNDERSTANDING OF ANTIAROMATICITY. JOURNAL OF PHYSICAL CHEMISTRY, 99(25), 10186-10195. doi:10.1021/j100025a020
1994
SPIN-COUPLED DESCRIPTION OF ORGANIC-REACTION PATHWAYS - THE CYCLOADDITION REACTION OF 2 ETHENE MOLECULES
KARADAKOV, P. B., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1994). SPIN-COUPLED DESCRIPTION OF ORGANIC-REACTION PATHWAYS - THE CYCLOADDITION REACTION OF 2 ETHENE MOLECULES. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 90(12), 1643-1651. doi:10.1039/ft9949001643
SPIN CORRELATION IN π-ELECTRON SYSTEMS FROM SPIN-COUPLED WAVE-FUNCTION. II. FURTHER APPLICATIONS
RAOS, G., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1994). SPIN CORRELATION IN PI-ELECTRON SYSTEMS FROM SPIN-COUPLED WAVE-FUNCTION .2. FURTHER APPLICATIONS. CHEMICAL PHYSICS, 186(2-3), 251-273. doi:10.1016/0301-0104(94)00178-2
SPIN CORRELATION IN π-ELECTRON SYSTEMS FROM SPIN-COUPLED WAVE-FUNCTIONS. I. THEORY AND 1ST APPLICATIONS
RAOS, G., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1994). SPIN CORRELATION IN PI-ELECTRON SYSTEMS FROM SPIN-COUPLED WAVE-FUNCTIONS .1. THEORY AND 1ST APPLICATIONS. CHEMICAL PHYSICS, 186(2-3), 233-250. doi:10.1016/0301-0104(94)00177-4
SPIN-COUPLED STUDY OF THE ELECTRONIC-STRUCTURE OF POLYENYL RADICALS C₃H₅-C₉H₁₁
KARADAKOV, P. B., GERRATT, J., RAOS, G., COOPER, D. L., & RAIMONDI, M. (1994). SPIN-COUPLED STUDY OF THE ELECTRONIC-STRUCTURE OF POLYENYL RADICALS C3H5-C9H11. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(5), 2075-2084. doi:10.1021/ja00084a053
STUDY OF THE ELECTRONIC STATES OF THE BENZENE MOLECULE USING SPIN-COUPLED VALENCE-BOND THEORY
DASILVA, E. C., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1994). STUDY OF THE ELECTRONIC STATES OF THE BENZENE MOLECULE USING SPIN-COUPLED VALENCE-BOND THEORY. JOURNAL OF CHEMICAL PHYSICS, 101(5), 3866-3887. doi:10.1063/1.467505
THE NATURE OF THE CARBON-CARBON BONDS IN CYCLOPROPANE AND CYCLOBUTANE - A COMPARISON BASED ON SPIN-COUPLED THEORY
KARADAKOV, P. B., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1994). THE NATURE OF THE CARBON-CARBON BONDS IN CYCLOPROPANE AND CYCLOBUTANE - A COMPARISON BASED ON SPIN-COUPLED THEORY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(17), 7714-7721. doi:10.1021/ja00096a031
ChemInform Abstract: Spin‐Coupled Study of the Electronic Structure of Polyenyl Radicals C3H5‐C9H11.
KARADAKOV, P. B., GERRATT, J., RAOS, G., COOPER, D. L., & RAIMONDI, M. (1994). ChemInform Abstract: Spin‐Coupled Study of the Electronic Structure of Polyenyl Radicals C3H5‐C9H11.. ChemInform, 25(28). doi:10.1002/chin.199428034
CHEMICAL BONDING TO HYPERCOORDINATE 2ND-ROW ATOMS - D-ORBITAL PARTICIPATION VERSUS DEMOCRACY
COOPER, D. L., CUNNINGHAM, T. P., GERRATT, J., KARADAKOV, P. B., & RAIMONDI, M. (1994). CHEMICAL BONDING TO HYPERCOORDINATE 2ND-ROW ATOMS - D-ORBITAL PARTICIPATION VERSUS DEMOCRACY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(10), 4414-4426. doi:10.1021/ja00089a033
ChemInform Abstract: The Lowest Singlet and Triplet States of o‐Benzyne: Spin‐Coupled Interpretation of the Electronic Structure at CAS SCF Equilibrium Geometries.
KARADAKOV, P. B., GERRATT, J., RAOS, G., COOPER, D. L., & RAIMONDI, M. (1994). ChemInform Abstract: The Lowest Singlet and Triplet States of o‐Benzyne: Spin‐Coupled Interpretation of the Electronic Structure at CAS SCF Equilibrium Geometries.. ChemInform, 25(13). doi:10.1002/chin.199413050
THE CALCULATION OF MOLECULAR RESPONSE PROPERTIES USING PERTURBED SPIN-COUPLED WAVE-FUNCTIONS .1. BASIC THEORY
HYAMS, P. A., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1994). THE CALCULATION OF MOLECULAR RESPONSE PROPERTIES USING PERTURBED SPIN-COUPLED WAVE-FUNCTIONS .1. BASIC THEORY. JOURNAL OF CHEMICAL PHYSICS, 100(6), 4408-4416. doi:10.1063/1.466271
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
HYAMS, P. A., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1994). THE CALCULATION OF MOLECULAR RESPONSE PROPERTIES USING PERTURBED SPIN-COUPLED WAVE-FUNCTIONS .2. POLARIZABILITY AND MAGNETIC-SUSCEPTIBILITY OF H-2 AND LIH AS FUNCTIONS OF INTERNUCLEAR DISTANCE. JOURNAL OF CHEMICAL PHYSICS, 100(6), 4417-4431. doi:10.1063/1.466272
VIBRATIONAL LEVELS IN THE N⁴⁺+H CHARGE-TRANSFER SYSTEM
JAMIESON, M. J., COOPER, D. L., & ZYGELMAN, B. (1994). VIBRATIONAL LEVELS IN THE N-4++H CHARGE-TRANSFER SYSTEM. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 27(4), L73-L78. doi:10.1088/0953-4075/27/4/002
CHEMICAL-BONDS - A TOPOLOGICAL CLASSIFICATION
COOPER, D. L. (1994). CHEMICAL-BONDS - A TOPOLOGICAL CLASSIFICATION. NATURE, 371(6499), 651-652. doi:10.1038/371651a0
SPIN-COUPLED VALENCE-BOND THEORY OF VAN DER WAALS SYSTEMS - APPLICATION TO LiH...He
MATIAS, M. A., RAIMONDI, M., TORNAGHI, E., COOPER, D. L., & GERRATT, J. (1994). SPIN-COUPLED VALENCE-BOND THEORY OF VAN-DER-WAALS SYSTEMS - APPLICATION TO LIH...HE. MOLECULAR PHYSICS, 83(1), 89-100. doi:10.1080/00268979400101091
THE COULSON-FISCHER PLUS r₁₂ WAVE-FUNCTION FOR H₂
CLARKE, N. J., COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1994). THE COULSON-FISCHER PLUS R(12) WAVE-FUNCTION FOR H2. MOLECULAR PHYSICS, 81(4), 921-935. doi:10.1080/00268979400100611
1993
IONIC HALIDES AND OXIDES AT HIGH-PRESSURE - CALCULATED HUGONIOTS, ISOTHERMS AND THERMAL PRESSURES
ALLAN, N. L., BRAITHWAITE, M., COOPER, D. L., PETCH, B., & MACKRODT, W. C. (1993). IONIC HALIDES AND OXIDES AT HIGH-PRESSURE - CALCULATED HUGONIOTS, ISOTHERMS AND THERMAL PRESSURES. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 89(24), 4369-4374. doi:10.1039/ft9938904369
MOLECULAR SIMILARITY OF ANTI-HIV PHOSPHOLIPIDS
COOPER, D. L., MORT, K. A., ALLAN, N. L., KINCHINGTON, D., & MCGUIGAN, C. (1993). MOLECULAR SIMILARITY OF ANTI-HIV PHOSPHOLIPIDS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(26), 12615-12616. doi:10.1021/ja00079a063
BENT VERSUS σ-π BONDS IN ETHENE AND ETHYNE - THE SPIN-COUPLED POINT-OF-VIEW
KARADAKOV, P. B., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1993). BENT VERSUS SIGMA-PI-BONDS IN ETHENE AND ETHYNE - THE SPIN-COUPLED POINT-OF-VIEW. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(15), 6863-6869. doi:10.1021/ja00068a050
EXPANSION OF THE SPIN-COUPLED WAVE-FUNCTION IN SLATER DETERMINANTS
COOPER, D. L., GERRATT, J., RAIMONDI, M., SIRONI, M., & THORSTEINSSON, T. (1993). EXPANSION OF THE SPIN-COUPLED WAVE-FUNCTION IN SLATER DETERMINANTS. THEORETICA CHIMICA ACTA, 85(4), 261-270. doi:10.1007/BF01129116
Electronic Structure of Atoms and Molecules
Morrison, J. C., Weiss, A. W., Kirby, K., & Cooper, D. (n.d.). Electronic Structure of Atoms and Molecules. Wiley. doi:10.1002/3527600434.eap125
ON THE ROLE OF DIFFERENT SPIN BASES WITHIN SPIN-COUPLED THEORY
RAOS, G., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1993). ON THE ROLE OF DIFFERENT SPIN BASES WITHIN SPIN-COUPLED THEORY. MOLECULAR PHYSICS, 79(1), 197-216. doi:10.1080/00268979300101151
POTENTIAL CFC REPLACEMENTS - TROPHOSPHERIC LIFETIMES OF C₃ HYDROFLUOROCARBONS AND HYDROFLUOROETHERS
COOPER, D. L., CUNNINGHAM, T. P., ALLAN, N. L., & MCCULLOCH, A. (1993). POTENTIAL CFC REPLACEMENTS - TROPHOSPHERIC LIFETIMES OF C3 HYDROFLUOROCARBONS AND HYDROFLUOROETHERS. ATMOSPHERIC ENVIRONMENT PART A-GENERAL TOPICS, 27(1), 117-119. doi:10.1016/0960-1686(93)90077-C
Predicted lifetimes of hydrofluorocarbons (HFCs) and hydrofluoroethers (HFEs) from simple correlations
Cooper, D. L., Cunningham, T. P., Allan, N. L., & McCulloch, A. (1993). Predicted lifetimes of hydrofluorocarbons (HFCs) and hydrofluoroethers (HFEs) from simple correlations. In Kinetics and Mechanisms for the Reactions of Halogenated Organic Compounds in the Troposphere (pp. 98-103). University College Dublin.
THE LOWEST SINGLET AND TRIPLET-STATES OF O-BENZYNE - SPIN-COUPLED INTERPRETATION OF THE ELECTRONIC-STRUCTURE AT CAS SCF EQUILIBRIUM GEOMETRIES
KARADAKOV, P. B., GERRATT, J., RAOS, G., COOPER, D. L., & RAIMONDI, M. (1993). THE LOWEST SINGLET AND TRIPLET-STATES OF O-BENZYNE - SPIN-COUPLED INTERPRETATION OF THE ELECTRONIC-STRUCTURE AT CAS SCF EQUILIBRIUM GEOMETRIES. ISRAEL JOURNAL OF CHEMISTRY, 33(3), 253-264. Retrieved from https://www.webofscience.com/
1992
CHEMICAL BONDING TO LITHIUM CLUSTERS - INTERACTION OF Li₅ WITH H-ATOMS
RAIMONDI, M., TORNAGHI, E., COOPER, D. L., & GERRATT, J. (1992). CHEMICAL BONDING TO LITHIUM CLUSTERS - INTERACTION OF LI-5 WITH H-ATOMS. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 88(16), 2309-2314. doi:10.1039/ft9928802309
CORE-VALENCE SEPARATION IN THE SPIN-COUPLED WAVE-FUNCTION - A FULLY VARIATIONAL TREATMENT BASED ON A 2ND-ORDER CONSTRAINED OPTIMIZATION PROCEDURE
KARADAKOV, P. B., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1992). CORE-VALENCE SEPARATION IN THE SPIN-COUPLED WAVE-FUNCTION - A FULLY VARIATIONAL TREATMENT BASED ON A 2ND-ORDER CONSTRAINED OPTIMIZATION PROCEDURE. JOURNAL OF CHEMICAL PHYSICS, 97(10), 7637-7655. doi:10.1063/1.463484
A MOMENTUM-SPACE APPROACH TO MOLECULAR SIMILARITY
ALLAN, N. L., & COOPER, D. L. (1992). A MOMENTUM-SPACE APPROACH TO MOLECULAR SIMILARITY. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 32(6), 587-590. doi:10.1021/ci00010a003
CHARGE-TRANSFER OF N⁴⁺ WITH ATOMIC-HYDROGEN
ZYGELMAN, B., COOPER, D. L., FORD, M. J., DALGARNO, A., GERRATT, J., & RAIMONDI, M. (1992). CHARGE-TRANSFER OF N-4+ WITH ATOMIC-HYDROGEN. PHYSICAL REVIEW A, 46(7), 3846-3854. doi:10.1103/PhysRevA.46.3846
THE SPIN-COUPLED DESCRIPTION OF LITHIUM CLUSTERS .1. OPTIMAL GEOMETRICAL ARRANGEMENTS AND BODY-CENTERED-CUBIC FRAGMENTS
TORNAGHI, E., COOPER, D. L., GERRATT, J., RAIMONDI, M., & SIRONI, M. (1992). THE SPIN-COUPLED DESCRIPTION OF LITHIUM CLUSTERS .1. OPTIMAL GEOMETRICAL ARRANGEMENTS AND BODY-CENTERED-CUBIC FRAGMENTS. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 91, 383-410. doi:10.1016/0166-1280(92)87026-V
POPULATION OF LONG-LIVED VIBRATIONAL LEVELS OF CO - I¹Σ⁻ AND D¹Δ
KIRBY, K., ROSENKRANTZ, M. E., & COOPER, D. L. (1992). POPULATION OF LONG-LIVED VIBRATIONAL LEVELS OF CO - I(1)SIGMA- AND D(1)DELTA. PHYSICAL REVIEW LETTERS, 68(26), 3865-3868. doi:10.1103/PhysRevLett.68.3865
MOLECULAR DISSIMILARITY - A MOMENTUM-SPACE CRITERION
COOPER, D. L., & ALLAN, N. L. (1992). MOLECULAR DISSIMILARITY - A MOMENTUM-SPACE CRITERION. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114(12), 4773-4776. doi:10.1021/ja00038a048
ChemInform Abstract: Applications of Spin‐Coupled Valence Bond Theory
COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1992). ChemInform Abstract: Applications of Spin‐Coupled Valence Bond Theory. ChemInform, 23(3). doi:10.1002/chin.199203323
POLAR SOLIDS AT HIGH-PRESSURE - NAF
ALLAN, N. L., BRAITHWAITE, M., COOPER, D. L., MACKRODT, W. C., & PETCH, B. (1992). POLAR SOLIDS AT HIGH-PRESSURE - NAF. MOLECULAR SIMULATION, 9(2), 161-169. doi:10.1080/08927029208050608
SPIN-COUPLED DESCRIPTION OF CYCLOBUTADIENE AND 2,4-DIMETHYLENECYCLOBUTANE-1,3-DIYL - ANTIPAIRS
WRIGHT, S. C., COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1992). SPIN-COUPLED DESCRIPTION OF CYCLOBUTADIENE AND 2,4-DIMETHYLENECYCLOBUTANE-1,3-DIYL - ANTIPAIRS. JOURNAL OF PHYSICAL CHEMISTRY, 96(20), 7943-7952. doi:10.1021/j100199a024
THE CALCULATED BEHAVIOUR OF PERICLASE (MGO) AT HIGH TEMPERATURES AND PRESSURES
ALLAN, N. L., BRAITHWAITE, M., COOPER, D. L., MACKRODT, W. C., & WRIGHT, S. C. (1992). THE CALCULATED BEHAVIOUR OF PERICLASE (MGO) AT HIGH TEMPERATURES AND PRESSURES. In Shock Compression of Condensed Matter–1991 (pp. 53-56). Elsevier. doi:10.1016/b978-0-444-89732-9.50011-x
TROPOSPHERIC LIFETIMES OF POTENTIAL CFC REPLACEMENTS - RATE COEFFICIENTS FOR REACTION WITH THE HYDROXYL RADICAL
COOPER, D. L., CUNNINGHAM, T. P., ALLAN, N. L., & MCCULLOCH, A. (1992). TROPOSPHERIC LIFETIMES OF POTENTIAL CFC REPLACEMENTS - RATE COEFFICIENTS FOR REACTION WITH THE HYDROXYL RADICAL. ATMOSPHERIC ENVIRONMENT PART A-GENERAL TOPICS, 26(7), 1331-1334. doi:10.1016/0960-1686(92)90393-Y
1991
Ionic solids at high pressures and elevated temperatures: MgO (periclase)
ALLAN, N. L., BRAITHWAITE, M., COOPER, D. L., MACKRODT, W. C., & WRIGHT, S. C. (1991). IONIC SOLIDS AT HIGH-PRESSURES AND ELEVATED-TEMPERATURES - MGO (PERICLASE). JOURNAL OF CHEMICAL PHYSICS, 95(9), 6792-6799. doi:10.1063/1.461517
Theoretical studies of fluorocarbons, hydrofluorocarbons and hydrochlorofluorocarbons
Allan, N. L., Cooper, D. L., & Powell, R. L. (1991). Theoretical studies of fluorocarbons, hydrofluorocarbons and hydrochlorofluorocarbons. In Journal of Fluorine Chemistry Vol. 54 (pp. 229). Elsevier BV. doi:10.1016/s0022-1139(00)83739-2
APPLICATIONS OF SPIN-COUPLED VALENCE BOND THEORY
COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1991). APPLICATIONS OF SPIN-COUPLED VALENCE BOND THEORY. CHEMICAL REVIEWS, 91(5), 929-964. doi:10.1021/cr00005a014
HYBRIDS AND BOND FORMATION - EXCURSIONS IN MOMENTUM SPACE
COOPER, D. L., LOADES, S. D., & ALLAN, N. L. (1991). HYBRIDS AND BOND FORMATION - EXCURSIONS IN MOMENTUM SPACE. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 75, 189-196. Retrieved from https://www.webofscience.com/
ON THE BONDING IN B₂H₆ AND THE LONE PAIRS IN H₂O - THE USE OF LOCALIZED MOLECULAR-ORBITALS IN SPIN-COUPLED CALCULATIONS
COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1991). ON THE BONDING IN B2H6 AND THE LONE PAIRS IN H2O - THE USE OF LOCALIZED MOLECULAR-ORBITALS IN SPIN-COUPLED CALCULATIONS. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 75, 155-162. Retrieved from https://www.webofscience.com/
THE AB-INITIO SPIN-COUPLED DESCRIPTION OF THE PROCESS HCN→CH+N
SIRONI, M., RAIMONDI, M., COOPER, D. L., & GERRATT, J. (1991). THE AB-INITIO SPIN-COUPLED DESCRIPTION OF THE PROCESS HCN-]CH+N. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 75, 279-289. Retrieved from https://www.webofscience.com/
ELECTRONIC-STRUCTURE OF DIBORANE AND B₃H₈⁻ - B-H-B BRIDGES AND CLOSED BBB BONDS
SIRONI, M., RAIMONDI, M., COOPER, D. L., & GERRATT, J. (1991). ELECTRONIC-STRUCTURE OF DIBORANE AND B3H8- - B-H-B BRIDGES AND CLOSED BBB BONDS. JOURNAL OF PHYSICAL CHEMISTRY, 95(26), 10617-10623. doi:10.1021/j100179a024
THE SPIN-COUPLED DESCRIPTION OF LITHIUM CLUSTERS .2. PLANAR ARRANGEMENTS OF RHOMBUS UNITS
TORNAGHI, E., COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1991). THE SPIN-COUPLED DESCRIPTION OF LITHIUM CLUSTERS .2. PLANAR ARRANGEMENTS OF RHOMBUS UNITS. CROATICA CHEMICA ACTA, 64(3), 429-448. Retrieved from https://www.webofscience.com/
1990
Corrigenda
Kubo, A., McDowell, C. A., Mavridis, A., Harrison, J. F., Cooper, D. L., Allan, N. L., & Grout, P. J. (1990). Corrigenda. Journal of the Chemical Society, Faraday Transactions, 86(9), 1625. doi:10.1039/ft9908601625
ORGANIC-REACTIVITY - NEW LIGHT ON OLD CONCEPTS
COOPER, D. L., ROBB, M. A., & WILLIAMS, I. H. (1990). ORGANIC-REACTIVITY - NEW LIGHT ON OLD CONCEPTS. CHEMISTRY IN BRITAIN, 26(11), 1085-1089. Retrieved from https://www.webofscience.com/
REACTIONS OF HYDROFLUOROCARBONS AND HYDROCHLOROFLUOROCARBONS WITH THE HYDROXYL RADICAL - REPLY
COOPER, D. L., & ALLAN, N. L. (1990). REACTIONS OF HYDROFLUOROCARBONS AND HYDROCHLOROFLUOROCARBONS WITH THE HYDROXYL RADICAL - REPLY. ATMOSPHERIC ENVIRONMENT PART A-GENERAL TOPICS, 24(10), 2703. doi:10.1016/0960-1686(90)90153-E
ChemInform Abstract: The Modern VB Descriptions of CH2, CH+ 2, SiH2, and SiH+ 2.
WRIGHT, S. C., COOPER, D. L., SIRONI, M., RAIMONDI, M., & GERRATT, J. (1990). ChemInform Abstract: The Modern VB Descriptions of CH2, CH+ 2, SiH2, and SiH+ 2.. ChemInform, 21(25). doi:10.1002/chin.199025051
THEORETICAL-STUDIES OF FLUOROCARBONS .2. FLUORINE AND CHLORINE SUBSTITUTED ALKANES
COOPER, D. L., WRIGHT, S. C., ALLAN, N. L., & WINTERTON, N. (1990). THEORETICAL-STUDIES OF FLUOROCARBONS .2. FLUORINE AND CHLORINE SUBSTITUTED ALKANES. JOURNAL OF FLUORINE CHEMISTRY, 47(3), 489-507. doi:10.1016/S0022-1139(00)82401-X
Ab initio predictions for silicon analogs of astrophysically interesting molecules: SiC₂H₂, SiH₂CN, SiH₂C₂, and CH₂CSi
Cooper, D. L. (1990). <i>Ab initio</i> predictions for silicon analogs of astrophysically interesting molecules:: SiC<sub>2</sub>H<sub>2</sub>, SiH<sub>2</sub>CN, SiH<sub>2</sub>C<sub>2</sub>, and CH<sub>2</sub>CSi. ASTROPHYSICAL JOURNAL, 354(1), 229-231. doi:10.1086/168682
A molecular catastrophe
COOPER, D. L. (1990). CHEMICAL PHYSICS - A MOLECULAR CATASTROPHE. NATURE, 346(6287), 796-797. doi:10.1038/346796a0
AB INITIO SPIN-COUPLED DESCRIPTION OF THE REACTIONS CH₂(¹A₁)+H₂→CH₄ AND CH₄→CH₃(²A₁')+H
SIRONI, M., COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1990). ABINITIO SPIN-COUPLED DESCRIPTION OF THE REACTIONS CH2(1A1)+H2-]CH4 AND CH4-]CH3(2A1')+H. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 112(13), 5054-5060. doi:10.1021/ja00169a009
REACTIONS OF HYDROFLUOROCARBONS AND HYDROCHLOROFLUOROCARBONS WITH THE HYDROXYL RADICAL
COOPER, D. L., ALLAN, N. L., & MCCULLOCH, A. (1990). REACTIONS OF HYDROFLUOROCARBONS AND HYDROCHLOROFLUOROCARBONS WITH THE HYDROXYL RADICAL. ATMOSPHERIC ENVIRONMENT PART A-GENERAL TOPICS, 24(9), 2417-2419. doi:10.1016/0960-1686(90)90334-J
THE MODERN VB DESCRIPTIONS OF CH₂, CH₂⁺, SiH₂, AND SiH₂⁺
WRIGHT, S. C., COOPER, D. L., SIRONI, M., RAIMONDI, M., & GERRATT, J. (1990). THE MODERN VB DESCRIPTIONS OF CH2, CH2+, SIH2, AND SIH2+. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (3), 369-374. doi:10.1039/p29900000369
THE PRACTICAL CALCULATION OF INTERIONIC POTENTIALS IN SOLIDS USING ELECTRON GAS THEORY
Allan, N. L., Cooper, D. L., & Mackrodt, W. C. (1990). THE PRACTICAL CALCULATION OF INTERIONIC POTENTIALS IN SOLIDS USING ELECTRON GAS THEORY. MOLECULAR SIMULATION, 4(5), 269-283. doi:10.1080/08927029008022391
THE SPIN-COUPLED APPROACH TO ELECTRONIC STRUCTURE
Cooper, D. L., Gerratt, J., & Raimondi, M. (1990). THE SPIN-COUPLED APPROACH TO ELECTRONIC STRUCTURE. MOLECULAR SIMULATION, 4(5), 293-312. doi:10.1080/08927029008022393
THE SPIN-COUPLED VALENCE BOND DESCRIPTION OF BENZENOID AROMATIC-MOLECULES
COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1990). THE SPIN-COUPLED VALENCE BOND DESCRIPTION OF BENZENOID AROMATIC-MOLECULES. TOPICS IN CURRENT CHEMISTRY-SERIES, 153, 41-55. Retrieved from https://www.webofscience.com/
THEORETICAL-STUDIES OF FLUOROCARBONS .1. SMALL PERFLUOROALKANE MOLECULES
COOPER, D. L., ALLAN, N. L., & POWELL, R. L. (1990). THEORETICAL-STUDIES OF FLUOROCARBONS .1. SMALL PERFLUOROALKANE MOLECULES. JOURNAL OF FLUORINE CHEMISTRY, 46(2), 317-337. doi:10.1016/S0022-1139(00)80999-9
THEORETICAL-STUDIES OF FLUOROCARBONS .3. PRIMARY, SECONDARY, TERTIARY AND QUATERNARY CENTERS
COOPER, D. L., ALLAN, N. L., & POWELL, R. L. (1990). THEORETICAL-STUDIES OF FLUOROCARBONS .3. PRIMARY, SECONDARY, TERTIARY AND QUATERNARY CENTERS. JOURNAL OF FLUORINE CHEMISTRY, 49(3), 421-432. doi:10.1016/S0022-1139(00)85036-8
The spin-coupled valence bond theory of molecular electronic structure
Gerratt, J., Cooper, D. L., & Raimondi, M. (1990). The spin-coupled valence bond theory of molecular electronic structure. In D. J. Klein, & N. Trinajstić (Eds.), Valence bond theory and chemical structure (Vol. 64, pp. 287-349). Amsterdam: Elsevier.
1989
ELECTRONIC-STRUCTURE OF MONOMERIC METHYL-LITHIUM
PENOTTI, F. E. G., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1989). ELECTRONIC-STRUCTURE OF MONOMERIC METHYL-LITHIUM. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 85, 151-156. doi:10.1039/f29898500151
MOMENTUM SPACE STUDIES OF LARGE POLYENES
COOPER, D. L., ALLAN, N. L., & GROUT, P. J. (1989). MOMENTUM SPACE STUDIES OF LARGE POLYENES. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 85, 1519-1529. doi:10.1039/f29898501519
SPIN-COUPLED VALENCE BOND STUDY OF THE LITHIUM HYDRIDE ANION
FORD, M. J., COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1989). SPIN-COUPLED VALENCE BOND STUDY OF THE LITHIUM HYDRIDE ANION. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 85, 1713-1719. doi:10.1039/f29898501713
THE ELECTRONIC-STRUCTURE OF HETEROAROMATIC MOLECULES .3. A COMPARISON OF BENZENE, BORAZINE, AND BOROXINE
COOPER, D. L., WRIGHT, S. C., GERRATT, J., HYAMS, P. A., & RAIMONDI, M. (1989). THE ELECTRONIC-STRUCTURE OF HETEROAROMATIC MOLECULES .3. A COMPARISON OF BENZENE, BORAZINE, AND BOROXINE. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (6), 719-724. doi:10.1039/p29890000719
Ab initio studies of small fluorocarbons
Allan, N. L., Powell, R. L., & Cooper, D. L. (1989). Ab initio studies of small fluorocarbons. In Journal of Fluorine Chemistry Vol. 45 (pp. 188). Elsevier BV. doi:10.1016/s0022-1139(00)84558-3
A NOVEL-APPROACH TO MOLECULAR SIMILARITY
COOPER, D. L., & ALLAN, N. L. (1989). A NOVEL-APPROACH TO MOLECULAR SIMILARITY. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 3(3), 253-259. doi:10.1007/BF01533071
ChemInform Abstract: Electronic Structure of Monomeric Methyllithium
PENOTTI, F. E. G., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1989). ChemInform Abstract: Electronic Structure of Monomeric Methyllithium. ChemInform, 20(27). doi:10.1002/chin.198927053
ChemInform Abstract: The Electronic Structure of Heteroaromatic Molecules. Part 1. Six‐Membered Rings
COOPER, D. L., WRIGHT, S. C., GERRATT, J., & RAIMONDI, M. (1989). ChemInform Abstract: The Electronic Structure of Heteroaromatic Molecules. Part 1. Six‐Membered Rings. ChemInform, 20(25). doi:10.1002/chin.198925044
ChemInform Abstract: The Electronic Structure of Heteroaromatic Molecules. Part 2. Five‐Membered Rings
COOPER, D. L., WRIGHT, S. C., GERRATT, J., & RAIMONDI, M. (1989). ChemInform Abstract: The Electronic Structure of Heteroaromatic Molecules. Part 2. Five‐Membered Rings. ChemInform, 20(25). doi:10.1002/chin.198925045
THEORETICAL-STUDY OF LOW-LYING ¹Σ⁺ AND ¹Π STATES OF CO .2. TRANSITION DIPOLE-MOMENTS, OSCILLATOR-STRENGTHS, AND RADIATIVE LIFETIMES
KIRBY, K., & COOPER, D. L. (1989). THEORETICAL-STUDY OF LOW-LYING 1-SIGMA+ AND 1-PI STATES OF CO .2. TRANSITION DIPOLE-MOMENTS, OSCILLATOR-STRENGTHS, AND RADIATIVE LIFETIMES. JOURNAL OF CHEMICAL PHYSICS, 90(9), 4895-4902. doi:10.1063/1.456584
Erratum
Erratum (1989). Chemical Physics Letters, 155(6), 624. doi:10.1016/0009-2614(89)87485-8
ON THE BONDING IN 2,4-DIMETHYLENECYCLOBUTANE-1,3-DIYL
WRIGHT, S. C., COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1989). ON THE BONDING IN 2,4-DIMETHYLENECYCLOBUTANE-1,3-DIYL. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, (19), 1489-1491. doi:10.1039/c39890001489
ON THE BONDING TO TRANSITION-METAL ATOMS IN LOW OXIDATION-STATES
LOADES, S. D., COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1989). ON THE BONDING TO TRANSITION-METAL ATOMS IN LOW OXIDATION-STATES. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, (21), 1604-1606. doi:10.1039/c39890001604
THE ELECTRONIC-STRUCTURE OF 1,3-DIPOLES - HYPERVALENT ATOMS
COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1989). THE ELECTRONIC-STRUCTURE OF 1,3-DIPOLES - HYPERVALENT ATOMS. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (8), 1187-1197. doi:10.1039/p29890001187
THE ELECTRONIC-STRUCTURE OF HETEROAROMATIC MOLECULES .1. 6-MEMBERED RINGS
COOPER, D. L., WRIGHT, S. C., GERRATT, J., & RAIMONDI, M. (1989). THE ELECTRONIC-STRUCTURE OF HETEROAROMATIC MOLECULES .1. 6-MEMBERED RINGS. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (3), 255-261. doi:10.1039/p29890000255
THE ELECTRONIC-STRUCTURE OF HETEROAROMATIC MOLECULES .2. 5-MEMBERED RINGS
COOPER, D. L., WRIGHT, S. C., GERRATT, J., & RAIMONDI, M. (1989). THE ELECTRONIC-STRUCTURE OF HETEROAROMATIC MOLECULES .2. 5-MEMBERED RINGS. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (3), 263-267. doi:10.1039/p29890000263
THE MODERN VALENCE BOND DESCRIPTION OF NAPHTHALENE
SIRONI, M., COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1989). THE MODERN VALENCE BOND DESCRIPTION OF NAPHTHALENE. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, (11), 675-677. doi:10.1039/c39890000675
1988
THEORETICAL-STUDY OF THE (3sσ)¹Π RYDBERG STATE OF CO
COOPER, D. L., & KIRBY, K. (1988). THEORETICAL-STUDY OF THE (3S-SIGMA)PI-1 RYDBERG STATE OF CO. CHEMICAL PHYSICS LETTERS, 152(4-5), 393-396. doi:10.1016/0009-2614(88)80112-X
AB INITIO GEOMETRIES FOR C₂n₊₁H,C₂n₊₁H⁺, AND C₂n₊₁H₂ SPECIES FOR n=1,2,3
COOPER, D. L., & MURPHY, S. C. (1988). ABINITIO GEOMETRIES FOR C2N+1H,C2N+1H+, AND C2N+1H2 SPECIES FOR N=1,2,3. ASTROPHYSICAL JOURNAL, 333(1), 482-490. doi:10.1086/166761
TOPOLOGICAL PARTITIONING OF ELECTRON-DENSITIES FROM SPIN-COUPLED WAVEFUNCTIONS
COOPER, D. L., & ALLAN, N. L. (1988). TOPOLOGICAL PARTITIONING OF ELECTRON-DENSITIES FROM SPIN-COUPLED WAVEFUNCTIONS. CHEMICAL PHYSICS LETTERS, 150(3-4), 287-293. doi:10.1016/0009-2614(88)80043-5
ChemInform Abstract: Electronic Structure of CH2 and the Cycloaddition Reaction of Methylene with Ethene
SIRONI, M., RAIMONDI, M., COOPER, D. L., & GERRATT, J. (1988). ChemInform Abstract: Electronic Structure of CH2 and the Cycloaddition Reaction of Methylene with Ethene. ChemInform, 19(5). doi:10.1002/chin.198805080
Computer-assisted learning in Chemistry
Chadwick, D. J., Cooper, D. L., Duce, P. P., Margerison, D., Walker, S. M., & Walton, T. W. (1988). Computer-assisted learning in Chemistry. In P. Barnetson (Ed.), The Research and Academic Users' Guide to the IBM Personal Computer (Vol. 2, pp. 42-59). Oxford: Oxford University Press.
SPIN-COUPLED VALENCE BOND THEORY
COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1988). SPIN-COUPLED VALENCE BOND THEORY. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 7(1), 59-80. doi:10.1080/01442358809353205
SPIN-COUPLED VB STUDY OF THE DI-CATIONS OF METHANE, AMMONIA AND WATER
SIRONI, M., COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1988). SPIN-COUPLED VB STUDY OF THE DI-CATIONS OF METHANE, AMMONIA AND WATER. MOLECULAR PHYSICS, 65(1), 251-259. doi:10.1080/00268978800101001
THE AB INITIO SPIN-COUPLED DESCRIPTION OF METHANE - HYBRIDIZATION WITHOUT PRECONCEPTIONS
PENOTTI, F., GERRATT, J., COOPER, D. L., & RAIMONDI, M. (1988). THE AB INITIO SPIN-COUPLED DESCRIPTION OF METHANE - HYBRIDIZATION WITHOUT PRECONCEPTIONS. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 46, 421-436. Retrieved from https://www.webofscience.com/
VALENCE BOND CALCULATIONS OF THE DEGREE OF COVALENCY IN A C-X BOND - APPLICATION TO CH₄ AND CH₃Li
HIBERTY, P. C., & COOPER, D. L. (1988). VALENCE BOND CALCULATIONS OF THE DEGREE OF COVALENCY IN A C-X BOND - APPLICATION TO CH4 AND CH3LI. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 46, 437-446. Retrieved from https://www.webofscience.com/
1987
BOND FORMATION IN MOMENTUM SPACE
COOPER, D. L., & ALLAN, N. L. (1987). BOND FORMATION IN MOMENTUM SPACE. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 83, 449-460. doi:10.1039/f29878300449
LOCAL DENSITY APPROXIMATIONS AND MOMENTUM-SPACE PROPERTIES IN LIGHT MOLECULES AND IONIC SOLIDS
ALLAN, N. L., & COOPER, D. L. (1987). LOCAL DENSITY APPROXIMATIONS AND MOMENTUM-SPACE PROPERTIES IN LIGHT MOLECULES AND IONIC SOLIDS. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 83, 1675-1687. doi:10.1039/f29878301675
THE ELECTRONIC-STRUCTURE OF CH₂ AND THE CYCLOADDITION REACTION OF METHYLENE WITH ETHENE
SIRONI, M., RAIMONDI, M., COOPER, D. L., & GERRATT, J. (1987). THE ELECTRONIC-STRUCTURE OF CH2 AND THE CYCLOADDITION REACTION OF METHYLENE WITH ETHENE. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 83, 1651-1661. doi:10.1039/f29878301651
CALCULATION OF POTENTIAL-ENERGY CURVES FOR ELECTRON-CAPTURE BY C³⁺ FROM NEUTRAL LITHIUM USING SPIN-COUPLED VB THEORY
BARNARD, S. A., FORD, M. J., COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1987). CALCULATION OF POTENTIAL-ENERGY CURVES FOR ELECTRON-CAPTURE BY C3+ FROM NEUTRAL LITHIUM USING SPIN-COUPLED VB THEORY. MOLECULAR PHYSICS, 61(5), 1193-1198. doi:10.1080/00268978700101731
STUDY OF THE SPECTRUM AND DECAY OF THE DOUBLY CHARGED WATER ION USING SPIN-COUPLED VALENCE BOND THEORY
COOPER, D. L., GERRATT, J., RAIMONDI, M., & SIRONI, M. (1987). STUDY OF THE SPECTRUM AND DECAY OF THE DOUBLY CHARGED WATER ION USING SPIN-COUPLED VALENCE BOND THEORY. JOURNAL OF CHEMICAL PHYSICS, 87(3), 1666-1676. doi:10.1063/1.453230
THE ELECTRONIC-STRUCTURE OF 1,3-DIPOLES - SPIN-COUPLED DESCRIPTIONS OF NITRONE AND DIAZOMETHANE
COOPER, D. L., GERRATT, J., RAIMONDI, M., & WRIGHT, S. C. (1987). THE ELECTRONIC-STRUCTURE OF 1,3-DIPOLES - SPIN-COUPLED DESCRIPTIONS OF NITRONE AND DIAZOMETHANE. CHEMICAL PHYSICS LETTERS, 138(4), 296-302. doi:10.1016/0009-2614(87)80387-1
THEORETICAL-STUDY OF LOW-LYING ¹Σ⁺ STATES AND ¹Π STATES OF CO .1. POTENTIAL-ENERGY CURVES AND DIPOLE-MOMENTS
COOPER, D. L., & KIRBY, K. (1987). THEORETICAL-STUDY OF LOW-LYING 1-SIGMA+-STATES AND 1-PI-STATES OF CO .1. POTENTIAL-ENERGY CURVES AND DIPOLE-MOMENTS. JOURNAL OF CHEMICAL PHYSICS, 87(1), 424-432. doi:10.1063/1.453587
MUTUAL NEUTRALIZATION AND CHEMIIONIZATION IN COLLISIONS OF ALKALI-METAL AND HALOGEN ATOMS
COOPER, D. L., BIENSTOCK, S., & DALGARNO, A. (1987). MUTUAL NEUTRALIZATION AND CHEMIIONIZATION IN COLLISIONS OF ALKALI-METAL AND HALOGEN ATOMS. JOURNAL OF CHEMICAL PHYSICS, 86(7), 3845-3851. doi:10.1063/1.451943
THE ELECTRONIC-STRUCTURE OF THE BENZENE MOLECULE
GERRATT, J., RAIMONDI, M., & COOPER, D. L. (1987). THE ELECTRONIC-STRUCTURE OF THE BENZENE MOLECULE. NATURE, 329(6139), 492-493. doi:10.1038/329492b0
THE INTERPRETATION OF BINARY (E, 2E) SPECTROSCOPY USING SPIN-COUPLED THEORY
ALLAN, N. L., COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1987). THE INTERPRETATION OF BINARY (E, 2E) SPECTROSCOPY USING SPIN-COUPLED THEORY. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 42(2), 127-148. doi:10.1016/0368-2048(87)85014-4
1986
AB INITIO INVESTIGATION OF LOW-LYING ²Σ⁺ AND ²Π STATES OF NO²⁺
COOPER, D. L. (1986). ABINITIO INVESTIGATION OF LOW-LYING SIGMA-(2)+ AND PI-2 STATES OF NO2+. CHEMICAL PHYSICS LETTERS, 132(4-5), 377-382. doi:10.1016/0009-2614(86)80629-7
THE ELECTRONIC-STRUCTURE OF THE BENZENE MOLECULE
COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1986). THE ELECTRONIC-STRUCTURE OF THE BENZENE MOLECULE. NATURE, 323(6090), 699-701. doi:10.1038/323699a0
POTENTIAL-ENERGY SURFACES FOR THE REACTION OF B⁺(¹S,³P) WITH H₂ USING SPIN-COUPLED VB THEORY - ASYMPTOTIC REGIONS OF THE SURFACES
COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1986). POTENTIAL-ENERGY SURFACES FOR THE REACTION OF B+(S-1,P-3) WITH H2 USING SPIN-COUPLED VB THEORY - ASYMPTOTIC REGIONS OF THE SURFACES. CHEMICAL PHYSICS LETTERS, 127(6), 600-608. doi:10.1016/0009-2614(86)80616-9
MOMENTUM SPACE PROPERTIES AND LOCAL DENSITY APPROXIMATIONS IN SMALL MOLECULES - A CRITICAL-APPRAISAL
ALLAN, N. L., & COOPER, D. L. (1986). MOMENTUM SPACE PROPERTIES AND LOCAL DENSITY APPROXIMATIONS IN SMALL MOLECULES - A CRITICAL-APPRAISAL. JOURNAL OF CHEMICAL PHYSICS, 84(10), 5594-5605. doi:10.1063/1.449919
SPECTRUM AND DECAY OF THE DOUBLY CHARGED WATER ION
RICHARDSON, P. J., ELAND, J. H. D., FOURNIER, P. G., & COOPER, D. L. (1986). SPECTRUM AND DECAY OF THE DOUBLY CHARGED WATER ION. JOURNAL OF CHEMICAL PHYSICS, 84(6), 3189-3194. doi:10.1063/1.450808
AB INITIO VALENCE-BOND THEORY
RAIMONDI, M., GERRATT, J., & COOPER, D. L. (1986). ABINITIO VALENCE-BOND THEORY. PHYSICAL REVIEW A, 34(1), 673. doi:10.1103/PhysRevA.34.673
CALCULATION OF POTENTIAL-ENERGY CURVES FOR THE PROCESS C³⁺(²L)+H(¹S)→C²⁺(nl n'l' ¹L)+H⁺ USING SPIN-COUPLED VALENCE-BOND THEORY
COOPER, D. L., FORD, M. J., GERRATT, J., & RAIMONDI, M. (1986). CALCULATION OF POTENTIAL-ENERGY CURVES FOR THE PROCESS C-3+(2L)+H(1S) -] C-2+ (NLN'L'-1L)+H+ USING SPIN-COUPLED VALENCE-BOND THEORY. PHYSICAL REVIEW A, 34(3), 1752-1756. doi:10.1103/PhysRevA.34.1752
1985
On the accuracy of the Breit-Pauli approximation for fine-structure intervals in light atoms: significance for molecular calculations
Cooper, D. L., Hata, J., & Grant, I. P. (1985). On the accuracy of the Breit-Pauli approximation for fine-structure intervals in light atoms: significance for molecular calculations. Journal of Physics B: Atomic and Molecular Physics, 18(24), 4805. doi:10.1088/0022-3700/18/24/519
THE GRADIENT EXPANSIONS OF THE KINETIC-ENERGY AND THE MEAN MOMENTUM FOR LIGHT DIATOMIC-MOLECULES
ALLAN, N. L., WEST, C. G., COOPER, D. L., GROUT, P. J., & MARCH, N. H. (1985). THE GRADIENT EXPANSIONS OF THE KINETIC-ENERGY AND THE MEAN MOMENTUM FOR LIGHT DIATOMIC-MOLECULES. JOURNAL OF CHEMICAL PHYSICS, 83(9), 4562-4564. doi:10.1063/1.449026
SPIN-COUPLED VALENCE BOND STUDY OF LOW-LYING STATES OF LiHe
COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1985). SPIN-COUPLED VALENCE BOND STUDY OF LOW-LYING STATES OF LIHE. MOLECULAR PHYSICS, 56(3), 611-620. doi:10.1080/00268978500102551
DISTRIBUTED MULTIPOLE ANALYSIS FROM CHARGE PARTITIONING BY ZERO-FLUX SURFACES - THE STRUCTURE OF HF COMPLEXES
COOPER, D. L., & STUTCHBURY, N. C. J. (1985). DISTRIBUTED MULTIPOLE ANALYSIS FROM CHARGE PARTITIONING BY ZERO-FLUX SURFACES - THE STRUCTURE OF HF COMPLEXES. CHEMICAL PHYSICS LETTERS, 120(2), 167-172. doi:10.1016/0009-2614(85)87034-2
THE DIPOLE-MOMENT OF LiH(X¹Σ⁺) - SPIN-COUPLED VALENCE-BOND STUDY
COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1985). THE DIPOLE-MOMENT OF LIH(X-1-SIGMA+) - SPIN-COUPLED VALENCE-BOND STUDY. CHEMICAL PHYSICS LETTERS, 118(6), 580-584. doi:10.1016/0009-2614(85)85357-4
LOCAL DENSITY APPROXIMATIONS TO MOMENTS OF MOMENTUM OF DIATOMIC-MOLECULES WITH HARTREE-FOCK-ROOTHAAN QUALITY ELECTRON DISTRIBUTIONS
ALLAN, N. L., COOPER, D. L., WEST, C. G., GROUT, P. J., & MARCH, N. H. (1985). LOCAL DENSITY APPROXIMATIONS TO MOMENTS OF MOMENTUM OF DIATOMIC-MOLECULES WITH HARTREE-FOCK-ROOTHAAN QUALITY ELECTRON DISTRIBUTIONS. JOURNAL OF CHEMICAL PHYSICS, 83(1), 239-240. doi:10.1063/1.449814
INCLUSION OF THE ELECTRON ANOMALY IN EFFECTIVE-HAMILTONIANS FOR PERTURBATIVE (BREIT-PAULI) AND NON-PERTURBATIVE APPROACHES TO FINE-STRUCTURE
HATA, J., COOPER, D. L., & GRANT, I. P. (1985). INCLUSION OF THE ELECTRON ANOMALY IN EFFECTIVE-HAMILTONIANS FOR PERTURBATIVE (BREIT-PAULI) AND NON-PERTURBATIVE APPROACHES TO FINE-STRUCTURE. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 18(10), 1907-1917. doi:10.1088/0022-3700/18/10/009
FINE-STRUCTURE SPLITTINGS IN THE BORON AND FLUORINE ISOELECTRONIC-SEQUENCES - COMPARISON OF PERTURBATIVE (BREIT-PAULI) AND NON-PERTURBATIVE (MCDF-EAL) PREDICTIONS
COOPER, D. L., HATA, J., & GRANT, I. P. (1985). FINE-STRUCTURE SPLITTINGS IN THE BORON AND FLUORINE ISOELECTRONIC-SEQUENCES - COMPARISON OF PERTURBATIVE (BREIT-PAULI) AND NON-PERTURBATIVE (MCDF-EAL) PREDICTIONS. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 18(6), 1081-1087. doi:10.1088/0022-3700/18/6/008
A 2-PHOTON PROCESS IN GASEOUS Na₂
COOPER, D. L., BARROW, R. F., VERGES, J., EFFANTIN, C., & DINCAN, J. (1985). A 2-PHOTON PROCESS IN GASEOUS NA-2. CHEMICAL PHYSICS LETTERS, 114(5-6), 483-485. doi:10.1016/0009-2614(85)85125-3
MCSCF STUDY OF THE SPIN-ORBIT COUPLING IN OH (X²Πi)
COOPER, D. L. (1985). MCSCF STUDY OF THE SPIN ORBIT COUPLING IN OH (CHI-2PI-I). MOLECULAR PHYSICS, 54(2), 439-443. doi:10.1080/00268978500100341
AB INITIO COMPUTATION OF MOLECULAR SIMILARITY
BOWENJENKINS, P. E., COOPER, D. L., & RICHARDS, W. G. (1985). ABINITIO COMPUTATION OF MOLECULAR SIMILARITY. JOURNAL OF PHYSICAL CHEMISTRY, 89(11), 2195-2197. doi:10.1021/j100257a012
1984
LASER-EXCITED FLUORESCENCE OF THE (2)¹Σu⁺ DOUBLE-MINIMUM STATE OF Na₂ STUDIED BY FOURIER-TRANSFORM SPECTROMETRY
COOPER, D. L., BARROW, R. F., VERGES, J., EFFANTIN, C., & DINCAN, J. (1984). LASER-EXCITED FLUORESCENCE OF THE (2) 1-SIGMAU+ DOUBLE-MINIMUM STATE OF NA-2 STUDIED BY FOURIER-TRANSFORM SPECTROMETRY. CANADIAN JOURNAL OF PHYSICS, 62(12), 1543-1562. doi:10.1139/p84-200
RADIATIVE CHARGE-TRANSFER AND RADIATIVE ASSOCIATION OF HELIUM-IONS WITH NEON ATOMS
COOPER, D. L., KIRBY, K., & DALGARNO, A. (1984). RADIATIVE CHARGE-TRANSFER AND RADIATIVE ASSOCIATION OF HELIUM-IONS WITH NEON ATOMS. CANADIAN JOURNAL OF PHYSICS, 62(12), 1622-1628. doi:10.1139/p84-208
STUDIES OF MOLECULAR-STATES USING SPIN-COUPLED VALENCE-BOND THEORY
COOPER, D. L., GERRATT, J., & RAIMONDI, M. (1984). STUDIES OF MOLECULAR-STATES USING SPIN-COUPLED VALENCE-BOND THEORY. FARADAY SYMPOSIA OF THE CHEMICAL SOCIETY, (19), 149-163. Retrieved from https://www.webofscience.com/
ON THE ACCURACY OF THE BREIT-PAULI APPROXIMATION FOR FINE-STRUCTURE INTERVALS IN LIGHT-ATOMS - SIGNIFICANCE FOR MOLECULAR CALCULATIONS
COOPER, D. L., HATA, J., & GRANT, I. P. (1984). ON THE ACCURACY OF THE BREIT-PAULI APPROXIMATION FOR FINE-STRUCTURE INTERVALS IN LIGHT-ATOMS - SIGNIFICANCE FOR MOLECULAR CALCULATIONS. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 17(15), L499-L503. doi:10.1088/0022-3700/17/15/003
THEORETICAL INVESTIGATION OF THE X²Σ⁺ AND C²Σ⁺ STATES OF BeH
COOPER, D. L. (1984). THEORETICAL INVESTIGATION OF THE X2-SIGMA+ AND C1-SIGMA+ STATES OF BEH. JOURNAL OF CHEMICAL PHYSICS, 80(5), 1961-1963. doi:10.1063/1.446957
DOUBLE-MINIMUM (2)¹Σu⁺ STATE OF Na₂
VERGES, J., EFFANTIN, C., DINCAN, J., COOPER, D. L., & BARROW, R. F. (1984). DOUBLE-MINIMUM (2)1SIGMAU+-STATE OF NA2. PHYSICAL REVIEW LETTERS, 53(1), 46-47. doi:10.1103/PhysRevLett.53.46
ENERGY-TRANSFER IN OXYGEN HYDROGEN COLLISIONS
COOPER, D. L., YEE, J. H., & DALGARNO, A. (1984). ENERGY-TRANSFER IN OXYGEN HYDROGEN COLLISIONS. PLANETARY AND SPACE SCIENCE, 32(7), 825-830. doi:10.1016/0032-0633(84)90005-9
1983
CHARGE PARTITIONING BY ZERO-FLUX SURFACES - THE ACIDITIES AND BASICITIES OF SIMPLE ALIPHATIC-ALCOHOLS AND AMINES
STUTCHBURY, N. C. J., & COOPER, D. L. (1983). CHARGE PARTITIONING BY ZERO-FLUX SURFACES - THE ACIDITIES AND BASICITIES OF SIMPLE ALIPHATIC-ALCOHOLS AND AMINES. JOURNAL OF CHEMICAL PHYSICS, 79(10), 4967-4972. doi:10.1063/1.445590
THE USE OF UNIVERSAL EVEN-TEMPERED BASIS-SETS IN SPIN-COUPLED WAVEFUNCTIONS - THE ELECTRON-AFFINITY OF Li(²S)
COOPER, D. L., & GERRATT, J. (1983). THE USE OF UNIVERSAL EVEN-TEMPERED BASIS-SETS IN SPIN-COUPLED WAVEFUNCTIONS - THE ELECTRON-AFFINITY OF LI(S-2). JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 16(20), 3703-3712. doi:10.1088/0022-3700/16/20/007
UNIVERSAL EVEN-TEMPERED BASIS-SETS FOR NEGATIVE MOLECULAR-IONS
COOPER, D. L., & WILSON, S. (1983). UNIVERSAL EVEN-TEMPERED BASIS-SETS FOR NEGATIVE MOLECULAR-IONS. JOURNAL OF CHEMICAL PHYSICS, 78(5), 2456-2458. doi:10.1063/1.445049
Ab initio spin-orbit coupling constants for potential exotic interstellar molecules
Cooper, D. L. (1983). AB initio spin-orbit coupling constants for potential exotic interstellar molecules. The Astrophysical Journal, 265, 808. doi:10.1086/160726
THEORETICAL-STUDY OF AIH⁺ - SPIN SPLITTING, CORE POLARIZATION, AND INTERSTELLAR CHEMISTRY
COOPER, D. L., BLACK, J. H., EVERARD, M. A. L., & RICHARDS, W. G. (1983). THEORETICAL-STUDY OF AIH+ - SPIN SPLITTING, CORE POLARIZATION, AND INTERSTELLAR CHEMISTRY. JOURNAL OF CHEMICAL PHYSICS, 78(3), 1371-1376. doi:10.1063/1.444876
Ab initio molecular orbital calculations for chemists
Richards, W. G., & Cooper, D. L. (1983). Ab initio molecular orbital calculations for chemists. Oxford University Press, USA.
1982
UNIVERSAL SYSTEMATIC SEQUENCE OF EVEN-TEMPERED EXPONENTIAL-TYPE FUNCTIONS IN ELECTRONIC-STRUCTURE STUDIES
COOPER, D. L., & WILSON, S. (1982). UNIVERSAL SYSTEMATIC SEQUENCE OF EVEN-TEMPERED EXPONENTIAL-TYPE FUNCTIONS IN ELECTRONIC-STRUCTURE STUDIES. JOURNAL OF CHEMICAL PHYSICS, 77(10), 5053-5057. doi:10.1063/1.443678
UNIVERSAL SYSTEMATIC SEQUENCES OF EVEN-TEMPERED BASIS FUNCTIONS IN ELECTRONIC-STRUCTURE STUDIES OF NEGATIVE-IONS
COOPER, D. L., & WILSON, S. (1982). UNIVERSAL SYSTEMATIC SEQUENCES OF EVEN-TEMPERED BASIS FUNCTIONS IN ELECTRONIC-STRUCTURE STUDIES OF NEGATIVE-IONS. JOURNAL OF CHEMICAL PHYSICS, 77(9), 4551-4554. doi:10.1063/1.444404
ChemInform Abstract: THE SPIN‐ORBIT INTERACTION IN THE Π* → N PHOSPHORESCENCE OF FORMALDEHYDE
COOPER, D. L., STUTCHBURY, N. C. J., & RICHARDS, W. G. (1982). ChemInform Abstract: THE SPIN‐ORBIT INTERACTION IN THE Π* → N PHOSPHORESCENCE OF FORMALDEHYDE. Chemischer Informationsdienst, 13(35). doi:10.1002/chin.198235059
ABINITIO CALCULATION OF MOLECULAR SPIN-ORBIT-COUPLING CONSTANTS USING A UNIVERSAL EVEN-TEMPERED BASIS SET OF EXPONENTIAL FUNCTIONS
COOPER, D. L., & WILSON, S. (1982). ABINITIO CALCULATION OF MOLECULAR SPIN-ORBIT-COUPLING CONSTANTS USING A UNIVERSAL EVEN-TEMPERED BASIS SET OF EXPONENTIAL FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 76(12), 6088-6090. doi:10.1063/1.442964
SPIN-ORBIT COUPLING AND SPIN SPLITTING IN HeNe⁺
COOPER, D. L. (1982). SPIN ORBIT COUPLING AND SPIN SPLITTING IN HENE+. JOURNAL OF CHEMICAL PHYSICS, 76(12), 6443-6444. doi:10.1063/1.443003
THE SPIN ORBIT INTERACTION IN THE π*→n PHOSPHORESCENCE OF FORMALDEHYDE
COOPER, D. L., STUTCHBURY, N. C. J., & RICHARDS, W. G. (1982). THE SPIN ORBIT INTERACTION IN THE PI-STAR-]N PHOSPHORESCENCE OF FORMALDEHYDE. JOURNAL OF CHEMICAL PHYSICS, 76(9), 4671-4672. doi:10.1063/1.443548
SPIN SPLITTING IN THE X²Σ⁺ STATE OF MgH
COOPER, D. L. (1982). SPIN SPLITTING IN THE X2-SIGMA(+) STATE OF MGH. JOURNAL OF CHEMICAL PHYSICS, 76(7), 3692-3693. doi:10.1063/1.443407
ACCIDENTAL PREDISSOCIATION IN LITHIUM DIMER - A THEORETICAL INVESTIGATION
COOPER, D. L., HUTSON, J. M., & UZER, T. (1982). ACCIDENTAL PREDISSOCIATION IN LITHIUM DIMER - A THEORETICAL INVESTIGATION. CHEMICAL PHYSICS LETTERS, 86(5-6), 472-476. doi:10.1016/0009-2614(82)80173-5
SPIN-ORBIT-COUPLING CONSTANTS FOR THE ²E STATES OF CH₃O AND CH₃F⁺
COOPER, D. L. (1982). SPIN-ORBIT-COUPLING CONSTANTS FOR THE 2E STATES OF CH3O AND CH3F+. JOURNAL OF CHEMICAL PHYSICS, 76(5), 2765-2766. doi:10.1063/1.443228
ABINITIO CALCULATION OF ATOMIC SPIN ORBIT COUPLING-CONSTANTS USING A UNIVERSAL SYSTEMATIC SEQUENCE OF EVEN-TEMPERED EXPONENTIAL-TYPE BASIS-SETS
COOPER, D. L., & WILSON, S. (1982). ABINITIO CALCULATION OF ATOMIC SPIN ORBIT COUPLING-CONSTANTS USING A UNIVERSAL SYSTEMATIC SEQUENCE OF EVEN-TEMPERED EXPONENTIAL-TYPE BASIS-SETS. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 15(4), 493-501. doi:10.1088/0022-3700/15/4/002
1981
General discussion
Davies, P. B., Evenson, K. M., Brown, J. M., Coxon, J. A., Foster, S. C., Huston, J. M., . . . Jungen, C. (n.d.). General discussion. Faraday Discuss. Chem. Soc., 71(0), 301-368. doi:10.1039/dc9817100301
Direct summation over vibrational levels: Λ doubling in HF⁺
HUTSON, J. M., & COOPER, D. L. (1981). DIRECT SUMMATION OVER VIBRATIONAL LEVELS - DELTA-DOUBLING IN HF+. JOURNAL OF CHEMICAL PHYSICS, 75(9), 4502-4506. doi:10.1063/1.442618
Spin-orbit coupling and Λ doubling in NaAr
COOPER, D. L. (1981). SPIN-ORBIT-COUPLING AND LAMBDA-DOUBLING IN NAAR. JOURNAL OF CHEMICAL PHYSICS, 75(8), 4157-4159. doi:10.1063/1.442505
2ND-ORDER AND 3RD-ORDER Λ-DOUBLING CONSTANTS IN SH
CHECKLAND, K., COOPER, D. L., & RICHARDS, W. G. (1981). 2ND-ORDER AND 3RD-ORDER LAMBDA-DOUBLING CONSTANTS IN SH. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 14(15), 2545-2549. doi:10.1088/0022-3700/14/15/013
THE NATURE OF THE A²Π STATE IN BeF - Λ-DOUBLING CONSTANTS
COOPER, D. L., PROSSER, S. J., & RICHARDS, W. G. (1981). THE NATURE OF THE A-2-PI-STATE IN BEF - LAMBDA-DOUBLING CONSTANTS. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 14(15), L487-L489. doi:10.1088/0022-3700/14/15/003
THEORETICAL-STUDY OF THE HCCS RADICAL
COOPER, D. L. (1981). THEORETICAL-STUDY OF THE HCCS RADICAL. CHEMICAL PHYSICS LETTERS, 81(3), 479-480. doi:10.1016/0009-2614(81)80445-9
Spin-orbit coupling in the butadiyne ion
COOPER, D. L. (1981). SPIN-ORBIT-COUPLING IN THE BUTADIYNE ION. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 14(12), L397-L399. doi:10.1088/0022-3700/14/12/002
Ab initio calculation of higher order corrections to Λ doubling and spin splitting in diatomic molecules
COOPER, D. L., & VESETH, L. (1981). ABINITIO CALCULATION OF HIGHER-ORDER CORRECTIONS TO LAMBDA- DOUBLING AND SPIN SPLITTING IN DIATOMIC-MOLECULES. JOURNAL OF CHEMICAL PHYSICS, 74(7), 3961-3964. doi:10.1063/1.441574
SPIN-ORBIT-COUPLING IN CCN AND CNC
COOPER, D. L., & RICHARDS, W. G. (1981). SPIN-ORBIT-COUPLING IN CCN AND CNC. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 14(4), L131-L133. doi:10.1088/0022-3700/14/4/003
Spin splitting in BH⁺
COOPER, D. L., & RICHARDS, W. G. (1981). SPIN SPLITTING BH+. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 14(4), L127-L130. doi:10.1088/0022-3700/14/4/002
NOBLE-GAS MOLECULAR-IONS
COOPER, D. L., & WILSON, S. (1981). NOBLE-GAS MOLECULAR-IONS. MOLECULAR PHYSICS, 44(1), 161-172. doi:10.1080/00268978100102351
SiH: Λ doubling and "core polarization"
COOPER, D. L., & RICHARDS, W. G. (1981). SIH - LAMBDA-DOUBLING AND CORE POLARIZATION. JOURNAL OF CHEMICAL PHYSICS, 74(1), 96-98. doi:10.1063/1.440799
Spin-Orbit Coupling in Molecules
Richards, W. G., Trivedi, H. P., & Cooper, D. L. (1981). Spin-Orbit Coupling in Molecules. Oxford University Press.
Spin-orbit coupling effects in diatomic molecules
Cooper, D. L. (1981). Spin-orbit coupling effects in diatomic molecules. (University of Oxford).
THEORETICAL STUDY OF SiO₂⁻
COOPER, D. L., & WILSON, S. (1981). THEORETICAL-STUDY OF SIO2-. MOLECULAR PHYSICS, 44(4), 799-802. doi:10.1080/00268978100102801
1980
SPIN-ORBIT-COUPLING AND LAMBDA-DOUBLING IN LIO
COPPER, D. L., & RICHARDS, W. G. (1980). SPIN-ORBIT-COUPLING AND LAMBDA-DOUBLING IN LIO. JOURNAL OF CHEMICAL PHYSICS, 73(7), 3515-3517. doi:10.1063/1.440512
SPIN DOUBLING IN CaH
COOPER, D. L., & RICHARDS, W. G. (1980). SPIN DOUBLING IN CAH. JOURNAL OF CHEMICAL PHYSICS, 73(2), 991-992. doi:10.1063/1.440751
1979
ACCURACY OF PREDICTED RADIOASTRONOMICAL FREQUENCIES AND THE SPECTRUM OF HYDROXYL
COOPER, D. L., & RICHARDS, W. G. (1979). ACCURACY OF PREDICTED RADIOASTRONOMICAL FREQUENCIES AND THE SPECTRUM OF HYDROXYL. NATURE, 278(5705), 624-625. doi:10.1038/278624a0