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Results: 1-11 |
Results: 11
Mobius strip versus Linear and cyclic polyacenes: a Huckel and semiempirical investigation
Authors: Guillaume, M Champagne, B Perpete, EA Andre, JM
Citation: M. Guillaume et al., Mobius strip versus Linear and cyclic polyacenes: a Huckel and semiempirical investigation, THEOR CH AC, 105(6), 2001, pp. 431-436
Second-order ab initio Moller-Plesset study of optimum chain length for total (electronic plus vibrational) beta(-omega(sigma);omega(1),omega(2)) prototype push-pull polyene
Authors: Jacquemin, D Champagne, B Perpete, EA Luis, JM Kirtman, B
Citation: D. Jacquemin et al., Second-order ab initio Moller-Plesset study of optimum chain length for total (electronic plus vibrational) beta(-omega(sigma);omega(1),omega(2)) prototype push-pull polyene, J PHYS CH A, 105(42), 2001, pp. 9748-9755
Linear, cyclic, and mobius strip polyacenes: The influence of the topologyon the size-dependent HOMO-LUMO energy gap
Authors: Andre, JM Champagne, B Perpete, EA Guillaume, M
Citation: Jm. Andre et al., Linear, cyclic, and mobius strip polyacenes: The influence of the topologyon the size-dependent HOMO-LUMO energy gap, INT J QUANT, 84(6), 2001, pp. 607-616
Vibrational second hyperpolarizability of symmetrically substituted 'quadrupolar' pi-conjugated systems
Authors: Perpete, EA Quinet, O Champagne, B
Citation: Ea. Perpete et al., Vibrational second hyperpolarizability of symmetrically substituted 'quadrupolar' pi-conjugated systems, J OPT A-P A, 2(4), 2000, pp. 247-254
Assessment of conventional density functional schemes for computing the dipole moment and (hyper)polarizabilities of push-pull pi-conjugated systems
Authors: Champagne, B Perpete, EA Jacquemin, D van Gisbergen, SJA Baerends, EJ Soubra-Ghaoui, C Robins, KA Kirtman, B
Citation: B. Champagne et al., Assessment of conventional density functional schemes for computing the dipole moment and (hyper)polarizabilities of push-pull pi-conjugated systems, J PHYS CH A, 104(20), 2000, pp. 4755-4763
Electronic and vibrational first hyperpolarizabilities of polymethineimineoligomers
Authors: Perpete, EA Champagne, B Jacquemin, D
Citation: Ea. Perpete et al., Electronic and vibrational first hyperpolarizabilities of polymethineimineoligomers, J MOL ST-TH, 529, 2000, pp. 65-71
Large vibrational nonlinear optical properties of C-60: A combined Hartree-Fock/density-functional approach
Authors: Perpete, EA Champagne, B Kirtman, B
Citation: Ea. Perpete et al., Large vibrational nonlinear optical properties of C-60: A combined Hartree-Fock/density-functional approach, PHYS REV B, 61(19), 2000, pp. 13137-13143
Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations
Authors: Perpete, EA Champagne, B
Citation: Ea. Perpete et B. Champagne, Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations, THEOCHEM, 487(1-2), 1999, pp. 39-45
Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains (vol 109, pg 10489, 1998)
Authors: Champagne, B Perpete, EA van Gisbergen, SJA Baerends, EJ Snijders, JG Soubra-Ghaoui, C Robins, KA Kirtman, B
Citation: B. Champagne et al., Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains (vol 109, pg 10489, 1998), J CHEM PHYS, 110(23), 1999, pp. 11664-11664
Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains
Authors: Champagne, B Perpete, EA
Citation: B. Champagne et Ea. Perpete, Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains, INT J QUANT, 75(4-5), 1999, pp. 441-447
Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains
Authors: Champagne, B Perpete, EA van Gisbergen, SJA Baerends, EJ Snijders, JG Soubra-Ghaoui, C Robins, KA Kirtman, B
Citation: B. Champagne et al., Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains, J CHEM PHYS, 109(23), 1998, pp. 10489-10498
Risultati: 1-11 |