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Results: 1-25 | 26-48
Results: 1-25/48
OPTIMIZATION OF VIRTUAL ORBITALS IN THE FRAMEWORK OF A MULTICONFIGURATION SPIN-COUPLED WAVE-FUNCTION
Authors: CLARKE NJ RAIMONDI M SIRONI M GERRATT J COOPER DL
Citation: Nj. Clarke et al., OPTIMIZATION OF VIRTUAL ORBITALS IN THE FRAMEWORK OF A MULTICONFIGURATION SPIN-COUPLED WAVE-FUNCTION, Theoretical chemistry accounts, 99(1), 1998, pp. 8-17
SPIN-COUPLED DESCRIPTION OF FLUOROCYCLOPHOSPHAZENES (NPF2)(3), (NPF2)(4), (NPF2)(5)
Authors: RAIMONDI M SIRONI M GERRATT J COOPER DL KARADAKOV PB
Citation: M. Raimondi et al., SPIN-COUPLED DESCRIPTION OF FLUOROCYCLOPHOSPHAZENES (NPF2)(3), (NPF2)(4), (NPF2)(5), Journal of the Chemical Society. Faraday transactions, 94(11), 1998, pp. 1541-1545
MODERN VALENCE-BOND DESCRIPTION OF CHEMICAL-REACTION MECHANISMS - DIELS-ALDER REACTION
Authors: KARADAKOV PB COOPER DL GERRATT J
Citation: Pb. Karadakov et al., MODERN VALENCE-BOND DESCRIPTION OF CHEMICAL-REACTION MECHANISMS - DIELS-ALDER REACTION, Journal of the American Chemical Society, 120(16), 1998, pp. 3975-3981
ANTIFERROMAGNETIC SPIN COUPLINGS IN CYCLOBUTADIENE CHAINS
Authors: RAOS G MCNICHOLAS SJ GERRATT J COOPER DL KARADAKOV PB
Citation: G. Raos et al., ANTIFERROMAGNETIC SPIN COUPLINGS IN CYCLOBUTADIENE CHAINS, JOURNAL OF PHYSICAL CHEMISTRY B, 101(34), 1997, pp. 6688-6691
THEORETICAL INVESTIGATION OF THIOPHENE OLIGOMERS - A SPIN-COUPLED STUDY
Authors: FORNI A SIRONI M RAIMONDI M COOPER DL GERRATT J
Citation: A. Forni et al., THEORETICAL INVESTIGATION OF THIOPHENE OLIGOMERS - A SPIN-COUPLED STUDY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(24), 1997, pp. 4437-4443
SPIN-COUPLED VALENCE-BOND STUDY OF THE REACTION BETWEEN BENZENE AND AMETHYL CATION
Authors: RAOS G ASTORRI L RAIMONDI M COOPER DL GERRATT J KARADAKOV PB
Citation: G. Raos et al., SPIN-COUPLED VALENCE-BOND STUDY OF THE REACTION BETWEEN BENZENE AND AMETHYL CATION, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(15), 1997, pp. 2886-2892
CHEMICAL BONDING IN OXOFLUORIDES OF HYPERCOORDINATE SULFUR
Authors: CUNNINGHAM TP COOPER DL GERRATT J KARADAKOV PB RAIMONDI M
Citation: Tp. Cunningham et al., CHEMICAL BONDING IN OXOFLUORIDES OF HYPERCOORDINATE SULFUR, Journal of the Chemical Society. Faraday transactions, 93(13), 1997, pp. 2247-2254
MODERN VALENCE-BOND THEORY
Authors: GERRATT J COOPER DL KARADAKOV PB RAIMONDI M
Citation: J. Gerratt et al., MODERN VALENCE-BOND THEORY, Chemical Society reviews, 26(2), 1997, pp. 87-100
INTERACTION FORCES AND ENERGY-TRANSFER DYNAMICS OF LIH ((1)SIGMA(-ATOMS .1. THE AB-INITIO EVALUATION OF THE LOWEST POTENTIAL-ENERGY SURFACE()) AND HELIUM)
Authors: GIANTURCO FA KUMAR S PATHAK SK RAIMONDI M SIRONI M GERRATT J COOPER DL
Citation: Fa. Gianturco et al., INTERACTION FORCES AND ENERGY-TRANSFER DYNAMICS OF LIH ((1)SIGMA(-ATOMS .1. THE AB-INITIO EVALUATION OF THE LOWEST POTENTIAL-ENERGY SURFACE()) AND HELIUM), Chemical physics, 215(2), 1997, pp. 227-238
SYMMETRY ADAPTATION AND THE UTILIZATION OF POINT GROUP SYMMETRY IN VALENCE-BOND CALCULATIONS, INCLUDING CASVB
Authors: THORSTEINSSON T COOPER DL GERRATT J RAIMONDI M
Citation: T. Thorsteinsson et al., SYMMETRY ADAPTATION AND THE UTILIZATION OF POINT GROUP SYMMETRY IN VALENCE-BOND CALCULATIONS, INCLUDING CASVB, Theoretica Chimica Acta, 95(3-4), 1997, pp. 131-150
CONROTATORY AND DISROTATORY PATHWAYS IN THE ELECTROCYCLIC ISOMERIZATION OF CYCLOBUTENE TO CIS-BUTADIENE - THE SPIN-COUPLED VIEWPOINT
Authors: OLIVA JM GERRATT J KARADAKOV PB COOPER DL
Citation: Jm. Oliva et al., CONROTATORY AND DISROTATORY PATHWAYS IN THE ELECTROCYCLIC ISOMERIZATION OF CYCLOBUTENE TO CIS-BUTADIENE - THE SPIN-COUPLED VIEWPOINT, The Journal of chemical physics, 107(21), 1997, pp. 8917-8926
STUDY OF THE ELECTRONIC STATES OF THE ALLYL RADICAL USING SPIN-COUPLED VALENCE-BOND THEORY
Authors: OLIVA JM GERRATT J COOPER DL KARADAKOV PB RAIMONDI M
Citation: Jm. Oliva et al., STUDY OF THE ELECTRONIC STATES OF THE ALLYL RADICAL USING SPIN-COUPLED VALENCE-BOND THEORY, The Journal of chemical physics, 106(9), 1997, pp. 3663-3672
FULLY VARIATIONAL OPTIMIZATION OF MODERN VB WAVE-FUNCTIONS USING THE CASVB STRATEGY
Authors: COOPER DL THORSTEINSSON T GERRATT J
Citation: Dl. Cooper et al., FULLY VARIATIONAL OPTIMIZATION OF MODERN VB WAVE-FUNCTIONS USING THE CASVB STRATEGY, International journal of quantum chemistry, 65(5), 1997, pp. 439-451
THE ELECTRONIC-STRUCTURE OF BORABENZENE - COMBINATION OF AN AROMATIC PI-SEXTET AND A REACTIVE SIGMA-FRAMEWORK
Authors: KARADAKOV PB ELLIS M GERRATT J
Citation: Pb. Karadakov et al., THE ELECTRONIC-STRUCTURE OF BORABENZENE - COMBINATION OF AN AROMATIC PI-SEXTET AND A REACTIVE SIGMA-FRAMEWORK, International journal of quantum chemistry, 63(2), 1997, pp. 441-449
MODERN VALENCE-BOND REPRESENTATIONS OF CASSCF WAVE-FUNCTIONS
Authors: THORSTEINSSON T COOPER DL GERRATT J KARADAKOV PB RAIMONDI M
Citation: T. Thorsteinsson et al., MODERN VALENCE-BOND REPRESENTATIONS OF CASSCF WAVE-FUNCTIONS, Theoretica Chimica Acta, 93(6), 1996, pp. 343-366
OPTIMIZED SPIN-COUPLED VIRTUAL ORBITALS
Authors: RAIMONDI M SIRONI M GERRATT J COOPER DL
Citation: M. Raimondi et al., OPTIMIZED SPIN-COUPLED VIRTUAL ORBITALS, International journal of quantum chemistry, 60(1), 1996, pp. 225-233
CHEMICAL BONDING IN OXOHALIDES OF HYPERCOORDINATE NITROGEN AND PHOSPHORUS
Authors: CUNNINGHAM TP COOPER DL GERRATT J KARADAKOV PB RAIMONDI M
Citation: Tp. Cunningham et al., CHEMICAL BONDING IN OXOHALIDES OF HYPERCOORDINATE NITROGEN AND PHOSPHORUS, International journal of quantum chemistry, 60(1), 1996, pp. 393-400
MODERN VALENCE-BOND DESCRIPTION OF THE ELECTRONIC-STRUCTURE OF BENZOCYCLOBUTADIENE
Authors: KARADAKOV PB GERRATT J COOPER DL RAIMONDI M SIRONI M
Citation: Pb. Karadakov et al., MODERN VALENCE-BOND DESCRIPTION OF THE ELECTRONIC-STRUCTURE OF BENZOCYCLOBUTADIENE, International journal of quantum chemistry, 60(1), 1996, pp. 545-552
THE EXTRAORDINARY ELECTRONIC-STRUCTURE OF N2S2
Authors: GERRATT J MCNICHOLAS SJ KARADAKOV PB SIRONI M RAIMONDI M COOPER DL
Citation: J. Gerratt et al., THE EXTRAORDINARY ELECTRONIC-STRUCTURE OF N2S2, Journal of the American Chemical Society, 118(27), 1996, pp. 6472-6476
CATALYTIC CHEMISTRY OF FURAN AND THIOPHENE - AB-INITIO CALCULATIONS, USING THE SPIN-COUPLED VALENCE-BOND METHOD, OF THE INTERACTION OF FURAN AND THIOPHENE WITH A POSITIVELY CHARGED CENTER
Authors: MITCHELL PCH RAOS GM KARADAKOV PB GERRATT J COOPER DL
Citation: Pch. Mitchell et al., CATALYTIC CHEMISTRY OF FURAN AND THIOPHENE - AB-INITIO CALCULATIONS, USING THE SPIN-COUPLED VALENCE-BOND METHOD, OF THE INTERACTION OF FURAN AND THIOPHENE WITH A POSITIVELY CHARGED CENTER, Journal of the Chemical Society. Faraday transactions, 91(4), 1995, pp. 749-758
AROMATIC ELECTROPHILIC SUBSTITUTION - A MODERN VALENCE-BOND STUDY
Authors: RAOS G GERRATT J KARADAKOV PB COOPER DL RAIMONDI M
Citation: G. Raos et al., AROMATIC ELECTROPHILIC SUBSTITUTION - A MODERN VALENCE-BOND STUDY, Journal of the Chemical Society. Faraday transactions, 91(22), 1995, pp. 4011-4030
MODERN VALENCE-BOND DESCRIPTION OF THE GROUND-STATE OF LI-2(-)
Authors: PETCH B COOPER DL GERRATT J KARADAKOV PB RAIMONDI M
Citation: B. Petch et al., MODERN VALENCE-BOND DESCRIPTION OF THE GROUND-STATE OF LI-2(-), Journal of the Chemical Society. Faraday transactions, 91(21), 1995, pp. 3751-3754
BONDING IN YXXY DIHALIDES AND DIHYDRIDES OF DIOXYGEN AND DISULFUR
Authors: ALLERES DR COOPER DL CUNNINGHAM TP GERRATT J KARADAKOV PB RAIMONDI M
Citation: Dr. Alleres et al., BONDING IN YXXY DIHALIDES AND DIHYDRIDES OF DIOXYGEN AND DISULFUR, Journal of the Chemical Society. Faraday transactions, 91(19), 1995, pp. 3357-3362
MODERN VALENCE-BOND DESCRIPTION OF (CH3)(4)LI-4
Authors: COOPER DL GERRATT J KARADAKOV PB RAIMONDI M
Citation: Dl. Cooper et al., MODERN VALENCE-BOND DESCRIPTION OF (CH3)(4)LI-4, Journal of the Chemical Society. Faraday transactions, 91(19), 1995, pp. 3363-3365
MODERN VALENCE-BOND DESCRIPTION OF BONDING IN STRAINED 3-MEMBERED RINGS - CYCLOPROPANE, AZIRIDINE, ETHENE OXIDE, PHOSPHIRANE AND THIIRANE
Authors: KARADAKOV PB GERRATT J COOPER DL RAIMONDI M
Citation: Pb. Karadakov et al., MODERN VALENCE-BOND DESCRIPTION OF BONDING IN STRAINED 3-MEMBERED RINGS - CYCLOPROPANE, AZIRIDINE, ETHENE OXIDE, PHOSPHIRANE AND THIIRANE, Journal of molecular structure. Theochem, 341, 1995, pp. 13-24
Risultati: 1-25 | 26-48