Research outputs
Selected research outputs
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. The 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. The Journal of Physical Chemistry A, 127(4), 861-869. 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-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 István 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
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. Unknown Journal, 41-55. doi:10.1007/3-540-51505-4_17
2021
Valence Bond and Molecular Orbital: Two Powerful Theories that Nicely Complement One Another
Galbraith, J. M., Shaik, S., Danovich, D., Braïda, B., Wu, W., Hiberty, P., . . . Dunning, T. H. (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>. The 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 Möbius Annulenes. The 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), 4791. 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′O2 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. The 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
Sensitive Analysis of Protein Adsorption to Colloidal Gold by Differential Centrifugal Sedimentation
Volk, M., Brust, M., Cooper, D. L., & Davidson, A. (n.d.). Sensitive Analysis of Protein Adsorption to Colloidal Gold by Differential Centrifugal Sedimentation. doi:10.17638/datacat.liverpool.ac.uk/242
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 <i><b>π</b></i>‐space descriptions of <scp>O</scp><sub>3</sub> and of <scp>SO</scp><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., Radenković, 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), 1501-1510. 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. The 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., Boyd, R. J., Bultinck, P., Caffarel, M., Carbó-Dorca, R., Causá, M., . . . Tsirelson, V. (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. (2014). 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
Krpetić, Ž., Davidson, A. M., Volk, M., Lévy, 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. The 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., Neck, D. V., Ayers, P. W., & Cooper, D. L. (2011). Variational second order density matrix study of $\mathrm{F_3^-}$F3−: Importance of subspace constraints for size-consistency. The 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<sup>†</sup>
Bultinck, P., Cooper, D. L., & Ponec, R. (2010). Influence of Atoms-in-Molecules Methods on Shared-Electron Distribution Indices and Domain-Averaged Fermi Holes<sup>†</sup>. The 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 N2 isoelectronic series. The 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 Tetrahymena pyriformis 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 Tetrahymena pyriformis 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. 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. The 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. 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., & Cooper, D. L. (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>. The 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 and 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 Discuss., 135, 31-42. doi:10.1039/b605313k
The unusual electronic mechanism of the [1,5] hydrogen shift in (Z)-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 (Z)-1,3-pentadiene predicted by modern valence bond theory. Faraday Discuss., 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</sub><i><sub>h</sub></i> “Aromatic” Rings. The 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
Grant Hill, J., Karadakov, P. B., & Cooper, D. L. (2006). The spin-coupled picture of clamped benzenes. Molecular Physics, 104(5-7), 677-680. doi:10.1080/00268970500417630
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. 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. The 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 O3+ with molecular hydrogen. Faraday Discussions, 127, 73. 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. The 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. The 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<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mi mathvariant="normal">O</mml:mi><mml:mrow><mml:mn>3</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>with molecular hydrogen. 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. The 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. The 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. X. S., 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<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>low-energy collisions with atomic hydrogen. 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<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>ions with atomic hydrogen. 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 S4+ 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
Low-Energy Charge Transfer in Multiply-Charged Ion-Atom Collisions Studied with the Combined SCVB-MOCC Approach (2002). 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”. The 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 Edition, 40(21), 4023-4026.
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? 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 Edition, 40(21), 4023. doi:10.1002/1521-3773(20011105)40:21<4023::aid-anie4023>3.0.co;2-z
Silynes (RC≡SiR′) and Disilynes (RSi≡SiR′): Why Are Less Bonds Worth Energetically More?
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: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. The Journal of Organic Chemistry, 66(12), 4285-4292. doi:10.1021/jo015560a
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
Coopert, D. L., Clarke, N. J., Stancil, P. C., & Zygelman, B. (2001). Recent applications of spin-coupled valence bond theory to charge transfer collisions. Unknown Journal, 37-48. doi:10.1016/s0065-3276(01)40008-6
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
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) vs Bent-bond (Ω) Models of First-row Transition-metal Methylene Cations. Unknown Journal, 281-311. doi:10.1007/0-306-46951-0_15
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. The 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 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. Unknown Journal, 105-120. doi:10.1007/3-540-48972-x_6
Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems
Ogliaro, F. O., 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:10.1002/(sici)1097-461x(1999)74:2<223::aid-qua17>3.0.co;2-1
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: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. Unknown Journal, 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: Theory, Computation, and Modeling (Theoretica Chimica Acta), 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 ∂/∂R 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 H2. 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 (NPF2)3, (NPF2)4, (NPF2)5. Journal of the Chemical Society, Faraday Transactions, 94(11), 1541-1545. doi:10.1039/a708127h
Modern Valence-Bond Description of Chemical Reaction Mechanisms: Diels−Alder Reaction
Karadakov, P. B., Cooper, D. L., & Gerratt, J. (1998). Modern Valence-Bond Description of Chemical Reaction Mechanisms: Diels−Alder 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
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). <i>Ab initio</i>study of charge transfer in low energy 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. Journal of Molecular Structure: THEOCHEM, 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: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), 105-106. doi:10.1023/a:1019100703879
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: Theory, Computation, and Modeling (Theoretica Chimica Acta), 99(1), 8-17. doi:10.1007/s002140050297
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 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: Theory, Computation, and Modeling (Theoretica Chimica Acta), 99(1), 64-67. doi:10.1007/s002140050304
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 <i>cis</i>-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 <i>cis</i>-butadiene: The spin-coupled viewpoint. The 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. The 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. The 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. The Journal of Physical Chemistry A, 101(15), 2886-2892. doi:10.1021/jp9629506
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. Molecular Engineering, 7(1-2), 67-85. doi:10.1023/a:1008270112260
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. The Journal of Chemical Physics, 106(9), 3663-3672. doi:10.1063/1.473460
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 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, B. 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:10.1080/002689797172534
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 (1gE+) and helium atoms. I. 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<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>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). <b><i>Ab initio</i></b>study of electron capture in low-energy collisions of N<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow/><mml:mrow><mml:mn>4</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>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:10.1002/(sici)1097-461x(1997)65:5<439::aid-qua8>3.0.co;2-x
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. 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., Cooper, D. L., & Raimondi, M. (1997). The electronic structure of borabenzene: Combination of an aromatic ?-sextet and a reactive ?-framework. International Journal of Quantum Chemistry, 63(2), 441-449. doi:10.1002/(sici)1097-461x(1997)63:2<441::aid-qua15>3.0.co;2-b
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: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: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:10.1002/(sici)1097-461x(1996)60:1<579::aid-qua56>3.0.co;2-2
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:10.1002/(sici)1097-461x(1996)60:1<225::aid-qua24>3.0.co;2-c
A modern valence bond approach for interatomic potentials
Cooper, D. L., Thorsteinsson, T., Raimondi, M., & Gerratt, J. (1996). A modern valence bond approach for interatomic potentials. Philosophical Magazine B, 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/bf00186445
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/bf01129215
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/
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:10.1002/(sici)1097-461x(1996)57:3<501::aid-qua24>3.0.co;2-4
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 N<sub>2</sub>S<sub>2</sub>. 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. 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. 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 centre
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 centre. Journal of the Chemical Society, Faraday Transactions, 91(4), 749. 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)4Li4. Journal of the Chemical Society, Faraday Transactions, 91(19), 3363. 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 Li2 ?. Journal of the Chemical Society, Faraday Transactions, 91(21), 3751. doi:10.1039/ft9959103751
Modern valence-bond description of bonding in strained three-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 three-membered rings: cyclopropane, aziridine, ethene oxide, phosphirane and thiirane. Journal of Molecular Structure: THEOCHEM, 341(1-3), 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 l,6-methano[10]annulene: a modern valence bond study
Sironi, M., Raimondi, M., L. Cooper, D., & Gerratt, J. (1995). The unusual coordination of carbon atoms in bicyclic l,6-methano[10]annulene: a modern valence bond study. Journal of Molecular Structure: THEOCHEM, 338(1-3), 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 and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 354(1), 81-86. doi:10.1016/0168-9002(94)00930-9
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
Momentum-space electron densities and quantum molecular similarity
Allan, N. L., & Cooper, D. L. (1995). Momentum-space electron densities and quantum molecular similarity. Unknown Journal, 85-111. doi:10.1007/3-540-58671-7_8
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. The 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 two ethene molecules. Journal of the Chemical Society, Faraday Transactions, 90(12), 1643. 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 π-electron systems from spin-coupled wavefunctions. II. 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 π-electron systems from spin-coupled wavefunctions. I. Theory and first 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
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 Second-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 Second-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
A topological classification
Cooper, D. L. (1994). 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
Matías, 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
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. (1994). Study of the electronic states of the benzene molecule using spin-coupled valence bond theory. The Journal of Chemical Physics, 101(5), 3866-3887. doi:10.1063/1.467505
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. II. Polarizability and magnetic susceptibility of H2 and LiH as functions of internuclear distance. The Journal of Chemical Physics, 100(6), 4417-4431. doi:10.1063/1.466272
THE COULSON-FISCHER PLUS r₁₂ WAVE-FUNCTION FOR H₂
Clarke, N. J., Cooper, D. L., Gerratt, J., & Raimondi, M. (1994). The Coulson-Fischer +<i>r</i><sub>12</sub>wavefunction for H<sub>2</sub>. Molecular Physics, 81(4), 921-935. doi:10.1080/00268979400100611
The calculation of molecular response properties using perturbed spin-coupled wave functions. I. 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. I. Basic theory. The Journal of Chemical Physics, 100(6), 4408-4416. doi:10.1063/1.466271
VIBRATIONAL LEVELS IN THE N⁴⁺+H CHARGE-TRANSFER SYSTEM
Jamieson, M. J., Cooper, D. L., & Zygelman, B. (1994). Vibrational levels in the N<sup>4+</sup>+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
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. 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 wavefunction in Slater determinants
Cooper, D. L., Gerratt, J., Raimondi, M., Sironi, M., & Thorsteinsson, T. (1993). Expansion of the spin-coupled wavefunction 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. (2003). 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: Tropospheric 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 <i>o</i>‐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 <i>o</i>‐Benzyne: Spin‐Coupled Interpretation of the Electronic Structure at CAS SCF Equilibrium Geometries. Israel Journal of Chemistry, 33(3), 253-264. doi:10.1002/ijch.199300032
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 Li5 with H atoms. Journal of the Chemical Society, Faraday Transactions, 88(16), 2309. doi:10.1039/ft9928802309
The spin-coupled description of lithium clusters
Tornaghi, E., Cooper, D. L., Gerratt, J., Raimondi, M., & Sironi, M. (1992). The spin-coupled description of lithium clusters. Journal of Molecular Structure: THEOCHEM, 259, 383-410. doi:10.1016/0166-1280(92)87026-v
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
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
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
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<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>with atomic hydrogen. Physical Review A, 46(7), 3846-3854. doi:10.1103/physreva.46.3846
Core-valence separation in the spin-coupled wave function: A fully variational treatment based on a second-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 second-order constrained optimization procedure. The Journal of Chemical Physics, 97(10), 7637-7655. doi:10.1063/1.463484
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:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="italic">I</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Σ</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">−</mml:mi></mml:mrow></mml:msup></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="italic">D</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>Δ. Physical Review Letters, 68(26), 3865-3868. doi:10.1103/physrevlett.68.3865
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. The 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
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, 229, 189-196. doi:10.1016/0166-1280(91)90145-a
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, 229, 155-162. doi:10.1016/0166-1280(91)90143-8
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, 229, 279-289. doi:10.1016/0166-1280(91)90150-i
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 octahydrotriborate(1-): boron-hydrogen-boron bridges and closed boron-boron-boron bonds. The Journal of Physical Chemistry, 95(26), 10617-10623. doi:10.1021/j100179a024
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). The Journal of Chemical Physics, 95(9), 6792-6799. doi:10.1063/1.461517
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/
Author's reply
Cooper, D. L., & Allan, N. L. (1990). Author's 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. Part II. 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). AB initio predictions for silicon analogs of astrophysically interesting molecules - SiC2H2, SiH2CN, SiH2C2, and CH2CSi. The Astrophysical Journal, 354, 229. doi:10.1086/168682
A molecular catastrophe
Cooper, D. L. (1990). 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). Ab initio spin-coupled description of the reactions CH2(1A1) + H2 .fwdarw. CH4 and CH4 .fwdarw. 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. 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 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.
Theoretical studies of fluorocarbons part III. Primary, secondary, tertiary and quaternary centres
Cooper, D. L., Allan, N. L., & Powell, R. L. (1990). Theoretical studies of fluorocarbons part III. Primary, secondary, tertiary and quaternary centres. Journal of Fluorine Chemistry, 49(3), 421-432. doi:10.1016/s0022-1139(00)85036-8
Theoretical studies of fluorocarbons. Part I. Small perfluoroalkane molecules
Cooper, D. L., Allan, N. L., & Powell, R. L. (1990). Theoretical studies of fluorocarbons. Part I. Small perfluoroalkane molecules. Journal of Fluorine Chemistry, 46(2), 317-337. doi:10.1016/s0022-1139(00)80999-9
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 2, 85(2), 151. 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 2, 85(9), 1519. 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 2, 85(11), 1713. doi:10.1039/f29898501713
The electronic structure of heteroaromatic molecules. Part 3. A comparison of benzene, borazine, and boroxine
Coopera, D. L., Wright, S. C., Gerratt, J., Hyams, P. A., & Raimondi, M. (1989). The electronic structure of heteroaromatic molecules. Part 3. A comparison of benzene, borazine, and boroxine. Journal of the Chemical Society, Perkin Transactions 2, (6), 719. 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
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. 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. doi:10.1039/c39890001604
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 1Σ+ and 1Π states of CO. II. Transition dipole moments, oscillator strengths, and radiative lifetimes. The Journal of Chemical Physics, 90(9), 4895-4902. doi:10.1063/1.456584
The electronic structure of 1,3-dipoles: hypervalent atoms
Cooper, D. L., Garrett, J., & Raimondi, M. (1989). The electronic structure of 1,3-dipoles: hypervalent atoms. Journal of the Chemical Society, Perkin Transactions 2, (8), 1187. doi:10.1039/p29890001187
The electronic structure of heteroaromatic molecules. Part 1. Six-membered rings
Cooper, D. L., Wright, S. C., Gerratt, J., & Raimondi, M. (1989). The electronic structure of heteroaromatic molecules. Part 1. Six-membered rings. Journal of the Chemical Society, Perkin Transactions 2, (3), 255. doi:10.1039/p29890000255
The electronic structure of heteroaromatic molecules. Part 2. Five-membered rings
Cooper, D. L., Wright, S. C., Gerratt, J., & Raimondi, M. (1989). The electronic structure of heteroaromatic molecules. Part 2. Five-membered rings. Journal of the Chemical Society, Perkin Transactions 2, (3), 263. 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. 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 (3sσ)1Π 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). AB Initio Geometries for C 2n+1H, C 2n+1H +, and C 2n+1H 2 Species for N = 1,2,3. The Astrophysical Journal, 333, 482. 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 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
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
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, 169, 421-436. doi:10.1016/0166-1280(88)80274-4
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 CX bond: Application to CH4 and CH3Li. Journal of Molecular Structure: THEOCHEM, 169, 437-446. doi:10.1016/0166-1280(88)80275-6
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 2, 83(2), 449. 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 2, 83(9), 1675. 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 2, 83(9), 1651. 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 C<sup>3+</sup>from neutral lithium using spin-coupled VB theory. Molecular Physics, 61(5), 1193-1198. doi:10.1080/00268978700101731
The electronic structure of 1,3-dipoles: spin-coupled descriptions of nitrone and diazomethane
Cooper, D. L., Gerraatt, 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
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. The Journal of Chemical Physics, 86(7), 3845-3851. doi:10.1063/1.451943
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. The Journal of Chemical Physics, 87(3), 1666-1676. doi:10.1063/1.453230
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 1Σ+ and 1Π states of CO. I. Potential energy curves and dipole moments. The Journal of Chemical Physics, 87(1), 424-432. doi:10.1063/1.453587
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). Ab initio investigation of low-lying 2Σ+ and 2Π 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+ (1S,3P) with H2 using spin-coupled VB theory. Chemical Physics Letters, 127(6), 600-608. doi:10.1016/0009-2614(86)80616-9
AB INITIO VALENCE-BOND THEORY
Raimondi, M., Gerratt, J., & Cooper, D. L. (1986). <i>Ab initio</i>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<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>(2l)+H(1s) →<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>(nln’l’<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mo>;</mml:mo></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>L)+<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>using spin-coupled valence-bond theory theory. Physical Review A, 34(3), 1752-1756. doi:10.1103/physreva.34.1752
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. The Journal of Chemical Physics, 84(6), 3189-3194. doi:10.1063/1.450808
1985
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 and Molecular Physics, 18(6), 1081-1087. doi:10.1088/0022-3700/18/6/008
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 and Molecular Physics, 18(10), 1907-1917. doi:10.1088/0022-3700/18/10/009
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
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<sup>+</sup>. 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(X1Σ+): Spin-coupled valence-bond study. Chemical Physics Letters, 118(6), 580-584. doi:10.1016/0009-2614(85)85357-4
A 2-PHOTON PROCESS IN GASEOUS Na₂
Cooper, D. L., Barrow, R. F., Verges, J., Effantin, C., & d'Incan, J. (1985). A two-photon process in gaseous Na2. Chemical Physics Letters, 114(5-6), 483-485. doi:10.1016/0009-2614(85)85125-3
AB INITIO COMPUTATION OF MOLECULAR SIMILARITY
Bowen-Jenkins, P. E., Cooper, D. L., & Richards, W. G. (1985). Ab initio computation of molecular similarity. The Journal of Physical Chemistry, 89(11), 2195-2197. doi:10.1021/j100257a012
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. The Journal of Chemical Physics, 83(1), 239-240. doi:10.1063/1.449814
MCSCF STUDY OF THE SPIN-ORBIT COUPLING IN OH (X²Πi)
Cooper, D. L. (1985). MCSCF study of the spin-orbit coupling in OH (<i>X</i><sup>2</sup>Π<sub><i>i</i></sub>). Molecular Physics, 54(2), 439-443. doi:10.1080/00268978500100341
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. The Journal of Chemical Physics, 84(10), 5594-5605. doi:10.1063/1.449919
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. The Journal of Chemical Physics, 83(9), 4562-4564. doi:10.1063/1.449026
1984
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 and Molecular Physics, 17(15), L499-L503. doi:10.1088/0022-3700/17/15/003
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. doi:10.1039/fs9841900149
DOUBLE-MINIMUM (2)¹Σu⁺ STATE OF Na₂
Vergès, J., Effantin, C., d'Incan, J., Cooper, D. L., & Barrow, R. F. (1984). Double-Minimum<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn/><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mo>)</mml:mo><mml:mn/><mml:mi/><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>Σ</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">u</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:mrow><mml:mrow/><mml:mrow><mml:mo>+</mml:mo></mml:mrow><mml:mrow/><mml:mrow/><mml:mprescripts/><mml:mrow/><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow/><mml:mrow/></mml:mmultiscripts></mml:mrow></mml:math>State of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Na</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>. 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
LASER-EXCITED FLUORESCENCE OF THE (2)¹Σu⁺ DOUBLE-MINIMUM STATE OF Na₂ STUDIED BY FOURIER-TRANSFORM SPECTROMETRY
Cooper, D. L., Barrow, R. F., Vergès, J., Effantin, C., & d'Incan, J. (1984). Laser-excited fluorescence of the (2) double-minimum state of Na<sub>2</sub> 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
1983
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(<sup>2</sup>S). Journal of Physics B: Atomic and Molecular Physics, 16(20), 3703-3712. doi:10.1088/0022-3700/16/20/007
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
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.
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. The Journal of Chemical Physics, 79(10), 4967-4972. doi:10.1063/1.445590
THEORETICAL INVESTIGATION OF THE X²Σ⁺ AND C²Σ⁺ STATES OF BeH
Cooper, D. L. (1984). Theoretical investigation of the <i>X</i> 2Σ+ and <i>C</i> 2Σ+ states of BeH. The Journal of Chemical Physics, 80(5), 1961-1963. doi:10.1063/1.446957
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 AlH+: Spin splitting, core polarization, and interstellar chemistry. The Journal of Chemical Physics, 78(3), 1371-1376. doi:10.1063/1.444876
Universal even-tempered basis sets for negative molecular ions
Cooper, D. L., & Wilson, S. (1983). Universal even-tempered basis sets for negative molecular ions. The Journal of Chemical Physics, 78(5), 2456-2458. doi:10.1063/1.445049
1982
Ab initio 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). Ab initio calculation of atomic spin-orbit coupling constants using a universal systematic sequence of even-tempered exponential-type basis sets. Journal of Physics B: Atomic and Molecular Physics, 15(4), 493-501. doi:10.1088/0022-3700/15/4/002
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
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 SPLITTING IN THE X²Σ⁺ STATE OF MgH
Cooper, D. L. (1982). Spin splitting in the <i>X</i> 2Σ+ state of MgH. The Journal of Chemical Physics, 76(7), 3692-3693. doi:10.1063/1.443407
SPIN-ORBIT-COUPLING CONSTANTS FOR THE ²E STATES OF CH₃O AND CH₃F⁺
Cooper, D. L. (1982). Spin–orbit coupling constants for the 2<i>E</i> states of CH3O and CH3F+. The Journal of Chemical Physics, 76(5), 2765-2766. doi:10.1063/1.443228
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 π*→<i>n</i> phosphorescence of formaldehyde. The Journal of Chemical Physics, 76(9), 4671-4672. doi:10.1063/1.443548
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. The 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. The Journal of Chemical Physics, 77(9), 4551-4554. doi:10.1063/1.444404
1981
2ND-ORDER AND 3RD-ORDER Λ-DOUBLING CONSTANTS IN SH
Checkland, K., Cooper, D. L., & Richards, W. G. (1981). Second-order and third-order Lambda -doubling constants in SH. Journal of Physics B: Atomic and Molecular Physics, 14(15), 2545-2549. doi:10.1088/0022-3700/14/15/013
General discussion
Davies, P. B., Evenson, K. M., Brown, J. M., Coxon, J. A., Foster, S. C., Huston, J. M., . . . Jungen, C. (1981). General discussion. Faraday Discuss. Chem. Soc., 71(0), 301-368. doi:10.1039/dc9817100301
Spin splitting in BH⁺
Cooper, D. L., & Richards, W. G. (1981). Spin splitting in BH<sup>+</sup>. Journal of Physics B: Atomic and Molecular Physics, 14(4), L127-L130. doi:10.1088/0022-3700/14/4/002
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 and Molecular Physics, 14(4), L131-L133. doi:10.1088/0022-3700/14/4/003
Spin-orbit coupling in the butadiyne ion
Cooper, D. L. (1981). Spin-orbit coupling in the butadiyne ion. Journal of Physics B: Atomic and Molecular Physics, 14(12), L397-L399. doi:10.1088/0022-3700/14/12/002
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<sup>2</sup>Π state in BeF:Λ-double constants. Journal of Physics B: Atomic and Molecular 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
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculation of molecular spin-orbit coupling constants using a universal even-tempered basis set of exponential functions
Cooper, D. L., & Wilson, S. (1982). <i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculation of molecular spin-orbit coupling constants using a universal even-tempered basis set of exponential functions. The Journal of Chemical Physics, 76(12), 6088-6090. doi:10.1063/1.442964
Ab initio calculation of higher order corrections to Λ doubling and spin splitting in diatomic molecules
Cooper, D. L., & Veseth, L. (1981). <i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculation of higher order corrections to Λ doubling and spin splitting in diatomic molecules. The Journal of Chemical Physics, 74(7), 3961-3964. doi:10.1063/1.441574
Direct summation over vibrational levels: Λ doubling in HF⁺
Hutson, J. M., & Cooper, D. L. (1981). Direct summation over vibrational levels: Λ doubling in HF+. The Journal of Chemical Physics, 75(9), 4502-4506. doi:10.1063/1.442618
Noble gas molecular ions
Cooper, D. L., & Wilson, S. (1981). Noble gas molecular ions. Molecular Physics, 44(1), 161-172. doi:10.1080/00268978100102351
SPIN-ORBIT COUPLING AND SPIN SPLITTING IN HeNe⁺
Cooper, D. L. (1982). Spin–orbit coupling and spin splitting in HeNe+. The Journal of Chemical Physics, 76(12), 6443-6444. doi:10.1063/1.443003
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 and Λ doubling in NaAr
Cooper, D. L. (1981). Spin–orbit coupling and Λ doubling in NaAr. The Journal of Chemical Physics, 75(8), 4157-4159. doi:10.1063/1.442505
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 SiO<sub>2</sub><sup>-</sup>. Molecular Physics, 44(4), 799-802. doi:10.1080/00268978100102801
1980
SPIN DOUBLING IN CaH
Cooper, D. L., & Richards, W. G. (1980). Spin doubling in CaH. The Journal of Chemical Physics, 73(2), 991-992. doi:10.1063/1.440751
SiH: Λ doubling and "core polarization"
Cooper, D. L., & Richards, W. G. (1981). SiH: Λ doubling and ‘‘core polarization’’. The Journal of Chemical Physics, 74(1), 96-98. doi:10.1063/1.440799
Spin-orbit coupling and Λ-doubling in LiO
Copper, D. L., & Richards, W. G. (1980). Spin-orbit coupling and Λ-doubling in LiO. The Journal of Chemical Physics, 73(7), 3515-3517. doi:10.1063/1.440512
1979
The accuracy of predicted radioastronomical frequencies and the spectrum of hydroxyl
COOPER, D. L., & RICHARDS, W. G. (1979). The accuracy of predicted radioastronomical frequencies and the spectrum of hydroxyl. Nature, 278(5705), 624-625. doi:10.1038/278624a0