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Artigo de periodico
Electronic and structural properties of "C IND.59" Si on the monohydride Si(100) surface (2005)
Zanella, Ivana; Fazzio, Adalberto; Silva, Antonio Jose Roque da
Fonte: International Journal of Quantum Chemistry. Unidade: IF
Assuntos: FÍSICO-QUÍMICA, SUPERFÍCIE FÍSICA, ESTRUTURA ELETRÔNICA, PROPRIEDADES DOS MATERIAIS
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ABNT
ZANELLA, Ivana e FAZZIO, Adalberto e SILVA, Antonio Jose Roque da. Electronic and structural properties of "C IND.59" Si on the monohydride Si(100) surface. International Journal of Quantum Chemistry, v. 103, n. 5, p. 557-561, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20528. Acesso em: 30 set. 2024.
APA
Zanella, I., Fazzio, A., & Silva, A. J. R. da. (2005). Electronic and structural properties of "C IND.59" Si on the monohydride Si(100) surface. International Journal of Quantum Chemistry, 103( 5), 557-561. doi:10.1002/qua.20528
NLM
Zanella I, Fazzio A, Silva AJR da. Electronic and structural properties of "C IND.59" Si on the monohydride Si(100) surface [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 557-561.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20528
Vancouver
Zanella I, Fazzio A, Silva AJR da. Electronic and structural properties of "C IND.59" Si on the monohydride Si(100) surface [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 557-561.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20528
Artigo de periodico
Theoretical investigation of hydrogen bonding in lactonitrile water complexes (2005)
Rivelino, Roberto; Canuto, Sylvio
Fonte: International Journal of Quantum Chemistry. Unidade: IF
Assuntos: FÍSICO-QUÍMICA, ESPECTROSCOPIA ATÔMICA, ESPECTROSCOPIA MOLECULAR
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RIVELINO, Roberto e CANUTO, Sylvio. Theoretical investigation of hydrogen bonding in lactonitrile water complexes. International Journal of Quantum Chemistry, v. 103, n. 5, p. 654-658, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20535. Acesso em: 30 set. 2024.
APA
Rivelino, R., & Canuto, S. (2005). Theoretical investigation of hydrogen bonding in lactonitrile water complexes. International Journal of Quantum Chemistry, 103( 5), 654-658. doi:10.1002/qua.20535
NLM
Rivelino R, Canuto S. Theoretical investigation of hydrogen bonding in lactonitrile water complexes [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 654-658.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20535
Vancouver
Rivelino R, Canuto S. Theoretical investigation of hydrogen bonding in lactonitrile water complexes [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 654-658.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20535
Artigo de periodico
New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method (2005)
Macedo, Luiz Guilherme Machado de; Morgon, N H; Haiduke, Roberto Luiz Andrade ; Barbosa, R. C.; Silva, Alberico Borges Ferreira da
Fonte: International Journal of Quantum Chemistry. Unidade: IQSC
Assunto: QUÍMICA QUÂNTICA
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MACEDO, Luiz Guilherme Machado de et al. New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method. International Journal of Quantum Chemistry, v. 103, n. 5, p. 523-528, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20555. Acesso em: 30 set. 2024.
APA
Macedo, L. G. M. de, Morgon, N. H., Haiduke, R. L. A., Barbosa, R. C., & Silva, A. B. F. da. (2005). New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method. International Journal of Quantum Chemistry, 103( 5), 523-528. doi:10.1002/qua.20555
NLM
Macedo LGM de, Morgon NH, Haiduke RLA, Barbosa RC, Silva ABF da. New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 523-528.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20555
Vancouver
Macedo LGM de, Morgon NH, Haiduke RLA, Barbosa RC, Silva ABF da. New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 523-528.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20555
Artigo de periodico
Ab initio NMR study of the isomerichydrogen-bonded methanol water complexes (2005)
Fileti, Eudes Eterno; Canuto, Sylvio
Fonte: International Journal of Quantum Chemistry. Unidade: IF
Assuntos: FÍSICO-QUÍMICA, RESSONÂNCIA MAGNÉTICA NUCLEAR, ESTRUTURA ELETRÔNICA
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FILETI, Eudes Eterno e CANUTO, Sylvio. Ab initio NMR study of the isomerichydrogen-bonded methanol water complexes. International Journal of Quantum Chemistry, v. 102, n. 5, p. 554-564, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20437. Acesso em: 30 set. 2024.
APA
Fileti, E. E., & Canuto, S. (2005). Ab initio NMR study of the isomerichydrogen-bonded methanol water complexes. International Journal of Quantum Chemistry, 102( 5), 554-564. doi:10.1002/qua.20437
NLM
Fileti EE, Canuto S. Ab initio NMR study of the isomerichydrogen-bonded methanol water complexes [Internet]. International Journal of Quantum Chemistry. 2005 ; 102( 5): 554-564.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20437
Vancouver
Fileti EE, Canuto S. Ab initio NMR study of the isomerichydrogen-bonded methanol water complexes [Internet]. International Journal of Quantum Chemistry. 2005 ; 102( 5): 554-564.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20437
Artigo de periodico
Calculated infrared spectra of hydrogen-bonded methanol-water, water-methanol, and methanol-methanol complexes (2005)
Fileti, Eudes Eterno; Canuto, Sylvio
Fonte: International Journal of Quantum Chemistry. Unidade: IF
Assuntos: FÍSICO-QUÍMICA, QUÍMICA TEÓRICA, ESPECTROSCOPIA INFRAVERMELHA
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FILETI, Eudes Eterno e CANUTO, Sylvio. Calculated infrared spectra of hydrogen-bonded methanol-water, water-methanol, and methanol-methanol complexes. International Journal of Quantum Chemistry, v. 104, n. 5, p. 808-815, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20585. Acesso em: 30 set. 2024.
APA
Fileti, E. E., & Canuto, S. (2005). Calculated infrared spectra of hydrogen-bonded methanol-water, water-methanol, and methanol-methanol complexes. International Journal of Quantum Chemistry, 104( 5), 808-815. doi:10.1002/qua.20585
NLM
Fileti EE, Canuto S. Calculated infrared spectra of hydrogen-bonded methanol-water, water-methanol, and methanol-methanol complexes [Internet]. International Journal of Quantum Chemistry. 2005 ; 104( 5): 808-815.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20585
Vancouver
Fileti EE, Canuto S. Calculated infrared spectra of hydrogen-bonded methanol-water, water-methanol, and methanol-methanol complexes [Internet]. International Journal of Quantum Chemistry. 2005 ; 104( 5): 808-815.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20585
Artigo de periodico
Relativistic Gaussian basis sets obtained with a polynomial version of the generator coordinate Dirac-Fock method: Ionization energies of some closed-shell atomic systems (2005)
Haiduke, Roberto Luiz Andrade ; Macedo, Luiz Guilherme Machado de; Barbosa, R. C.; Morgon, N H; Silva, Alberico Borges Ferreira da
Fonte: International Journal of Quantum Chemistry. Unidade: IQSC
Assunto: QUÍMICA QUÂNTICA
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HAIDUKE, Roberto Luiz Andrade et al. Relativistic Gaussian basis sets obtained with a polynomial version of the generator coordinate Dirac-Fock method: Ionization energies of some closed-shell atomic systems. International Journal of Quantum Chemistry, v. 103, n. 5, p. 529-536, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20587. Acesso em: 30 set. 2024.
APA
Haiduke, R. L. A., Macedo, L. G. M. de, Barbosa, R. C., Morgon, N. H., & Silva, A. B. F. da. (2005). Relativistic Gaussian basis sets obtained with a polynomial version of the generator coordinate Dirac-Fock method: Ionization energies of some closed-shell atomic systems. International Journal of Quantum Chemistry, 103( 5), 529-536. doi:10.1002/qua.20587
NLM
Haiduke RLA, Macedo LGM de, Barbosa RC, Morgon NH, Silva ABF da. Relativistic Gaussian basis sets obtained with a polynomial version of the generator coordinate Dirac-Fock method: Ionization energies of some closed-shell atomic systems [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 529-536.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20587
Vancouver
Haiduke RLA, Macedo LGM de, Barbosa RC, Morgon NH, Silva ABF da. Relativistic Gaussian basis sets obtained with a polynomial version of the generator coordinate Dirac-Fock method: Ionization energies of some closed-shell atomic systems [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 529-536.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20587
Artigo de periodico
Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds (2005)
Weber, Karen Cacilda; Honório, Káthia Maria; Silva, Saulo Luís da; Mercadante, Ricardo; Silva, Alberico Borges Ferreira da
Fonte: International Journal of Quantum Chemistry. Unidade: IQSC
Assunto: QUÍMICA QUÂNTICA
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WEBER, Karen Cacilda et al. Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds. International Journal of Quantum Chemistry, v. 103, n. 5, p. 731-737, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20527. Acesso em: 30 set. 2024.
APA
Weber, K. C., Honório, K. M., Silva, S. L. da, Mercadante, R., & Silva, A. B. F. da. (2005). Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds. International Journal of Quantum Chemistry, 103( 5), 731-737. doi:10.1002/qua.20527
NLM
Weber KC, Honório KM, Silva SL da, Mercadante R, Silva ABF da. Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 731-737.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20527
Vancouver
Weber KC, Honório KM, Silva SL da, Mercadante R, Silva ABF da. Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 731-737.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20527
Artigo de periodico
Highly accurate relativistic universal Gaussian basis set for Dirac-Fock-Breit calculations (2005)
Macedo, Luiz Guilherme Machado de; Barbosa, R C; Silva, Alberico Borges Ferreira da
Fonte: International Journal of Quantum Chemistry. Unidade: IQSC
Assunto: QUÍMICA QUÂNTICA
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ABNT
MACEDO, Luiz Guilherme Machado de e BARBOSA, R C e SILVA, Alberico Borges Ferreira da. Highly accurate relativistic universal Gaussian basis set for Dirac-Fock-Breit calculations. International Journal of Quantum Chemistry, v. 102, n. 1, p. 1-7, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20260. Acesso em: 30 set. 2024.
APA
Macedo, L. G. M. de, Barbosa, R. C., & Silva, A. B. F. da. (2005). Highly accurate relativistic universal Gaussian basis set for Dirac-Fock-Breit calculations. International Journal of Quantum Chemistry, 102( 1), 1-7. doi:10.1002/qua.20260
NLM
Macedo LGM de, Barbosa RC, Silva ABF da. Highly accurate relativistic universal Gaussian basis set for Dirac-Fock-Breit calculations [Internet]. International Journal of Quantum Chemistry. 2005 ; 102( 1): 1-7.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20260
Vancouver
Macedo LGM de, Barbosa RC, Silva ABF da. Highly accurate relativistic universal Gaussian basis set for Dirac-Fock-Breit calculations [Internet]. International Journal of Quantum Chemistry. 2005 ; 102( 1): 1-7.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20260
Artigo de periodico
Quantum chemical and statistical study of megazol-derived compounds with trypanocidal activity (2005)
Rosselli, Flávia Pirola; Albuquerque, Cristina Northfleet de ; Silva, Alberico Borges Ferreira da
Fonte: International Journal of Quantum Chemistry. Unidades: FCF, IQSC
Assunto: QUÍMICA QUÂNTICA
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ROSSELLI, Flávia Pirola e ALBUQUERQUE, Cristina Northfleet de e SILVA, Alberico Borges Ferreira da. Quantum chemical and statistical study of megazol-derived compounds with trypanocidal activity. International Journal of Quantum Chemistry, v. 103, n. 5, p. 738-748, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20532. Acesso em: 30 set. 2024.
APA
Rosselli, F. P., Albuquerque, C. N. de, & Silva, A. B. F. da. (2005). Quantum chemical and statistical study of megazol-derived compounds with trypanocidal activity. International Journal of Quantum Chemistry, 103( 5), 738-748. doi:10.1002/qua.20532
NLM
Rosselli FP, Albuquerque CN de, Silva ABF da. Quantum chemical and statistical study of megazol-derived compounds with trypanocidal activity [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 738-748.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20532
Vancouver
Rosselli FP, Albuquerque CN de, Silva ABF da. Quantum chemical and statistical study of megazol-derived compounds with trypanocidal activity [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 738-748.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20532
Artigo de periodico
Band gap engineering for poly(pphenylene) and poly(p-phenylene vinylene) copolymers using the tight- binding approach (2005)
Giro, R; Caldas, Marília Junqueira; Galvão, D S
Fonte: International Journal of Quantum Chemistry. Unidade: IF
Assuntos: FÍSICO-QUÍMICA, POLÍMEROS (MATERIAIS), PROPRIEDADES DOS MATERIAIS
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GIRO, R e CALDAS, Marília Junqueira e GALVÃO, D S. Band gap engineering for poly(pphenylene) and poly(p-phenylene vinylene) copolymers using the tight- binding approach. International Journal of Quantum Chemistry, v. 103, n. 5, p. 588-596, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20551. Acesso em: 30 set. 2024.
APA
Giro, R., Caldas, M. J., & Galvão, D. S. (2005). Band gap engineering for poly(pphenylene) and poly(p-phenylene vinylene) copolymers using the tight- binding approach. International Journal of Quantum Chemistry, 103( 5), 588-596. doi:10.1002/qua.20551
NLM
Giro R, Caldas MJ, Galvão DS. Band gap engineering for poly(pphenylene) and poly(p-phenylene vinylene) copolymers using the tight- binding approach [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 588-596.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20551
Vancouver
Giro R, Caldas MJ, Galvão DS. Band gap engineering for poly(pphenylene) and poly(p-phenylene vinylene) copolymers using the tight- binding approach [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 588-596.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20551
Artigo de periodico
Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential (2005)
Orestes, E; Silva, Alberico Borges Ferreira da ; Capelle, Klaus
Fonte: International Journal of Quantum Chemistry. Unidades: IQSC, IFSC
Assunto: QUÍMICA QUÂNTICA
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ORESTES, E e SILVA, Alberico Borges Ferreira da e CAPELLE, Klaus. Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential. International Journal of Quantum Chemistry, v. 103, n. 5, p. 516-522, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20575. Acesso em: 30 set. 2024.
APA
Orestes, E., Silva, A. B. F. da, & Capelle, K. (2005). Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential. International Journal of Quantum Chemistry, 103( 5), 516-522. doi:10.1002/qua.20575
NLM
Orestes E, Silva ABF da, Capelle K. Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 516-522.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20575
Vancouver
Orestes E, Silva ABF da, Capelle K. Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential [Internet]. International Journal of Quantum Chemistry. 2005 ; 103( 5): 516-522.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20575
Artigo de periodico
Spin-density functional theory: some open problems and application to inhomogeneous Heisenberg models (2005)
Capelle, Klaus; Líbero, Valter Luiz
Fonte: International Journal of Quantum Chemistry. Unidade: IFSC
Assuntos: FÍSICA TEÓRICA, MAGNETISMO, CAMPO MAGNÉTICO
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CAPELLE, Klaus e LÍBERO, Valter Luiz. Spin-density functional theory: some open problems and application to inhomogeneous Heisenberg models. International Journal of Quantum Chemistry, v. 105, n. 6, p. 679-686, 2005Tradução . . Disponível em: https://doi.org/10.1002/qua.20740. Acesso em: 30 set. 2024.
APA
Capelle, K., & Líbero, V. L. (2005). Spin-density functional theory: some open problems and application to inhomogeneous Heisenberg models. International Journal of Quantum Chemistry, 105( 6), 679-686. doi:10.1002/qua.20740
NLM
Capelle K, Líbero VL. Spin-density functional theory: some open problems and application to inhomogeneous Heisenberg models [Internet]. International Journal of Quantum Chemistry. 2005 ; 105( 6): 679-686.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20740
Vancouver
Capelle K, Líbero VL. Spin-density functional theory: some open problems and application to inhomogeneous Heisenberg models [Internet]. International Journal of Quantum Chemistry. 2005 ; 105( 6): 679-686.[citado 2024 set. 30 ] Available from: https://doi.org/10.1002/qua.20740

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