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Results: 1-24 |
Results: 24
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
Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction
Authors: Quinet, O Champagne, B Kirtman, B
Citation: O. Quinet et al., Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction, J COMPUT CH, 22(16), 2001, pp. 1920-1932
Crystal orbital calculation of coupled Hartree-Fock dynamic (hyper)polarizabilities for prototype pi-conjugated polymers
Authors: Gu, FL Bishop, DM Kirtman, B
Citation: Fl. Gu et al., Crystal orbital calculation of coupled Hartree-Fock dynamic (hyper)polarizabilities for prototype pi-conjugated polymers, J CHEM PHYS, 115(22), 2001, pp. 10548-10556
Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties
Authors: Luis, JM Duran, M Kirtman, B
Citation: Jm. Luis et al., Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties, J CHEM PHYS, 115(10), 2001, pp. 4473-4483
Coupled-perturbed Hartree-Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)(n), (FH)(n), (H2O)(n), (-CNH-)(n), and (-CH=CH-)(n)
Authors: Bishop, DM Gu, FL Kirtman, B
Citation: Dm. Bishop et al., Coupled-perturbed Hartree-Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)(n), (FH)(n), (H2O)(n), (-CNH-)(n), and (-CH=CH-)(n), J CHEM PHYS, 114(17), 2001, pp. 7633-7643
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
Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties
Authors: Kirtman, B Champagne, B Luis, JM
Citation: B. Kirtman et al., Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties, J COMPUT CH, 21(16), 2000, pp. 1572-1588
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
Extension of the Genkin and Mednis treatment for dynamic polarizabilities and hyperpolarizabilities of infinite periodic systems. I. Coupled perturbed Hartree-Fock theory
Authors: Kirtman, B Gu, FL Bishop, DM
Citation: B. Kirtman et al., Extension of the Genkin and Mednis treatment for dynamic polarizabilities and hyperpolarizabilities of infinite periodic systems. I. Coupled perturbed Hartree-Fock theory, J CHEM PHYS, 113(3), 2000, pp. 1294-1309
Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
Authors: Luis, JM Duran, M Champagne, B Kirtman, B
Citation: Jm. Luis et al., Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates, J CHEM PHYS, 113(13), 2000, pp. 5203-5213
Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers
Authors: Champagne, B Luis, JM Duran, M Andres, JL Kirtman, B
Citation: B. Champagne et al., Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers, J CHEM PHYS, 112(2), 2000, pp. 1011-1019
Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates
Authors: Luis, JM Champagne, B Kirtman, B
Citation: Jm. Luis et al., Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates, INT J QUANT, 80(3), 2000, pp. 471-479
Comment on "Electronic versus vibrational optical nonlinearities of push-pull polymers" by V. Chernyak, S. Tretiak and S. Mukamel
Authors: Bishop, DM Champagne, B Kirtman, B
Citation: Dm. Bishop et al., Comment on "Electronic versus vibrational optical nonlinearities of push-pull polymers" by V. Chernyak, S. Tretiak and S. Mukamel, CHEM P LETT, 329(3-4), 2000, pp. 329-330
Electric field simulation of substituents in donor-acceptor polyenes: A comparison with ab initio predictions for dipole moments, polarizabilities, and hyperpolarizabilities
Authors: Kirtman, B Champagne, B Bishop, DM
Citation: B. Kirtman et al., Electric field simulation of substituents in donor-acceptor polyenes: A comparison with ab initio predictions for dipole moments, polarizabilities, and hyperpolarizabilities, J AM CHEM S, 122(33), 2000, pp. 8007-8012
A comparative study of the hyperpolarizabilities of solitonic chains
Authors: Silva, DA de Melo, CP Kirtman, B Toto, TT Toto, J
Citation: Da. Silva et al., A comparative study of the hyperpolarizabilities of solitonic chains, SYNTH METAL, 102(1-3), 1999, pp. 1584-1584
Local space approximation methods for correlated electronic structure calculations in large delocalized systems that are locally perturbed
Authors: Kirtman, B
Citation: B. Kirtman, Local space approximation methods for correlated electronic structure calculations in large delocalized systems that are locally perturbed, T CURR CHEM, 203, 1999, pp. 147-166
Vibrational versus electronic first hyperpolarizabilities of pi-conjugatedorganic molecules: an ab initio Hartree-Fock investigation upon the effects of the nature of the linker
Authors: Champagne, B Kirtman, B
Citation: B. Champagne et B. Kirtman, Vibrational versus electronic first hyperpolarizabilities of pi-conjugatedorganic molecules: an ab initio Hartree-Fock investigation upon the effects of the nature of the linker, CHEM PHYS, 245(1-3), 1999, pp. 213-226
Electric field dependence of the exchange-correlation potential in molecular chains
Authors: van Gisbergen, SJA Schipper, PRT Gritsenko, OV Baerends, EJ Snijders, JG Champagne, B Kirtman, B
Citation: Sja. Van Gisbergen et al., Electric field dependence of the exchange-correlation potential in molecular chains, PHYS REV L, 83(4), 1999, pp. 694-697
Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations
Authors: Luis, JM Duran, M Andres, JL Champagne, B Kirtman, B
Citation: Jm. Luis et al., Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations, J CHEM PHYS, 111(3), 1999, pp. 875-884
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
Major intermolecular effects on nonlinear electrical response in a hexatriene model of solid state polyacetylene
Authors: Kirtman, B Dykstra, CE Champagne, B
Citation: B. Kirtman et al., Major intermolecular effects on nonlinear electrical response in a hexatriene model of solid state polyacetylene, CHEM P LETT, 305(1-2), 1999, pp. 132-138
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
A general finite-field scheme for the calculation of frequency-dependent electronic-vibrational hyperpolarizabilities
Authors: Bishop, DM Kirtman, B
Citation: Dm. Bishop et B. Kirtman, A general finite-field scheme for the calculation of frequency-dependent electronic-vibrational hyperpolarizabilities, J CHEM PHYS, 109(22), 1998, pp. 9674-9676
Relationship between static vibrational and electronic hyperpolarizabilities of pi-conjugated push-pull molecules within the two-state valence-bond charge-transfer model
Authors: Bishop, DM Champagne, B Kirtman, B
Citation: Dm. Bishop et al., Relationship between static vibrational and electronic hyperpolarizabilities of pi-conjugated push-pull molecules within the two-state valence-bond charge-transfer model, J CHEM PHYS, 109(22), 1998, pp. 9987-9994
Risultati: 1-24 |