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Artigo de periodico
Theoretical study of the absorption and emission spectra of 1,2-Bis(9-anthryl)acetylene in cyclohexane and acetonitrile (2023)
Vieira, Vinícius Manzoni ; Orozco-Gonzalez, Yoelvis ; Peon, Jorge; Canuto, Sylvio
Source: Chemical Physics Letters. Unidade: IF
Subjects: FÍSICO-QUÍMICA, MECÂNICA QUÂNTICA, FÍSICA MOLECULAR
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VIEIRA, Vinícius Manzoni et al. Theoretical study of the absorption and emission spectra of 1,2-Bis(9-anthryl)acetylene in cyclohexane and acetonitrile. Chemical Physics Letters, v. 830, p. 06 ; agosto de 2023, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.cplett.2023.140775. Acesso em: 05 out. 2024.
APA
Vieira, V. M., Orozco-Gonzalez, Y., Peon, J., & Canuto, S. (2023). Theoretical study of the absorption and emission spectra of 1,2-Bis(9-anthryl)acetylene in cyclohexane and acetonitrile. Chemical Physics Letters, 830, 06 ; agosto de 2023. doi:10.1016/j.cplett.2023.140775
NLM
Vieira VM, Orozco-Gonzalez Y, Peon J, Canuto S. Theoretical study of the absorption and emission spectra of 1,2-Bis(9-anthryl)acetylene in cyclohexane and acetonitrile [Internet]. Chemical Physics Letters. 2023 ; 830 06 ; agosto de 2023.[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.cplett.2023.140775
Vancouver
Vieira VM, Orozco-Gonzalez Y, Peon J, Canuto S. Theoretical study of the absorption and emission spectra of 1,2-Bis(9-anthryl)acetylene in cyclohexane and acetonitrile [Internet]. Chemical Physics Letters. 2023 ; 830 06 ; agosto de 2023.[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.cplett.2023.140775
Artigo de periodico
Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution (2023)
Franco, Leandro ; Toledo, Kalil Cristhian Figueiredo ; Matias, Tiago Araujo; Araujo, Moyses ; Araki, Koiti ; Coutinho, Kaline
Source: Physical Chemistry Chemical Physics. Unidades: IF, IQ
Subjects: FÍSICO-QUÍMICA, FÍSICA MOLECULAR, MÉTODO DE MONTE CARLO, RUTÊNIO, MECÂNICA QUÂNTICA, SOLVENTE
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FRANCO, Leandro et al. Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution. Physical Chemistry Chemical Physics, v. 25, p. 24475–24494, 2023Tradução . . Disponível em: https://doi.org/10.1039/D3CP02154H. Acesso em: 05 out. 2024.
APA
Franco, L., Toledo, K. C. F., Matias, T. A., Araujo, M., Araki, K., & Coutinho, K. (2023). Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution. Physical Chemistry Chemical Physics, 25, 24475–24494. doi:10.1039/D3CP02154H
NLM
Franco L, Toledo KCF, Matias TA, Araujo M, Araki K, Coutinho K. Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution [Internet]. Physical Chemistry Chemical Physics. 2023 ; 25 24475–24494.[citado 2024 out. 05 ] Available from: https://doi.org/10.1039/D3CP02154H
Vancouver
Franco L, Toledo KCF, Matias TA, Araujo M, Araki K, Coutinho K. Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution [Internet]. Physical Chemistry Chemical Physics. 2023 ; 25 24475–24494.[citado 2024 out. 05 ] Available from: https://doi.org/10.1039/D3CP02154H
Artigo de periodico
Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities (2023)
Franco, Leandro ; Fonseca, Tertius ; Coutinho, Kaline ; Georg, Herbert C.
Source: The Journal of Chemical Physics. Unidade: IF
Subjects: FÍSICA MOLECULAR, FÍSICO-QUÍMICA, MÉTODO DE MONTE CARLO, MECÂNICA QUÂNTICA, ESPECTROSCOPIA DE ABSORÇÃO ATÔMICA, CORANTES FLUORESCENTES, SOLVENTE
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FRANCO, Leandro et al. Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities. The Journal of Chemical Physics, v. 159, n. 7, 2023Tradução . . Disponível em: https://doi.org/10.1063/5.0158994. Acesso em: 05 out. 2024.
APA
Franco, L., Fonseca, T., Coutinho, K., & Georg, H. C. (2023). Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities. The Journal of Chemical Physics, 159( 7). doi:10.1063/5.0158994
NLM
Franco L, Fonseca T, Coutinho K, Georg HC. Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities [Internet]. The Journal of Chemical Physics. 2023 ; 159( 7):[citado 2024 out. 05 ] Available from: https://doi.org/10.1063/5.0158994
Vancouver
Franco L, Fonseca T, Coutinho K, Georg HC. Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities [Internet]. The Journal of Chemical Physics. 2023 ; 159( 7):[citado 2024 out. 05 ] Available from: https://doi.org/10.1063/5.0158994
Artigo de periodico
The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules (2023)
Fonseca, Sávio ; Santos, Neidy Samara Sousa dos ; Cunha, Antonio Rodrigues da ; Canuto, Sylvio ; Provasi, Patricio F. ; Andrade-Filho, Tarciso ; Gester, Rodrigo
Source: ChemPhysChem. Unidade: IF
Subjects: FÍSICO-QUÍMICA, MECÂNICA QUÂNTICA, ÓPTICA NÃO LINEAR, FÍSICA MOLECULAR, SOLVENTE
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FONSECA, Sávio et al. The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules. ChemPhysChem, v. 24, n. 12, 2023Tradução . . Disponível em: https://doi.org/10.1002/cphc.202300060. Acesso em: 05 out. 2024.
APA
Fonseca, S., Santos, N. S. S. dos, Cunha, A. R. da, Canuto, S., Provasi, P. F., Andrade-Filho, T., & Gester, R. (2023). The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules. ChemPhysChem, 24( 12). doi:10.1002/cphc.202300060
NLM
Fonseca S, Santos NSS dos, Cunha AR da, Canuto S, Provasi PF, Andrade-Filho T, Gester R. The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules [Internet]. ChemPhysChem. 2023 ; 24( 12):[citado 2024 out. 05 ] Available from: https://doi.org/10.1002/cphc.202300060
Vancouver
Fonseca S, Santos NSS dos, Cunha AR da, Canuto S, Provasi PF, Andrade-Filho T, Gester R. The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules [Internet]. ChemPhysChem. 2023 ; 24( 12):[citado 2024 out. 05 ] Available from: https://doi.org/10.1002/cphc.202300060
Artigo de periodico
New approach to instantaneous polarizable electrostatic embedding of the solvent (2023)
Kiataki, M. B. ; Varella, Marcio ; Coutinho, Kaline
Source: Journal of Molecular Liquids. Unidade: IF
Subjects: FÍSICA MOLECULAR, FÍSICO-QUÍMICA, MECÂNICA QUÂNTICA, MÉTODO DE MONTE CARLO, SOLVENTE, ELETROSTÁTICA
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KIATAKI, M. B. e VARELLA, Marcio e COUTINHO, Kaline. New approach to instantaneous polarizable electrostatic embedding of the solvent. Journal of Molecular Liquids, v. 389, p. 9 , 2023Tradução . . Disponível em: https://doi.org/10.1016/j.molliq.2023.122861. Acesso em: 05 out. 2024.
APA
Kiataki, M. B., Varella, M., & Coutinho, K. (2023). New approach to instantaneous polarizable electrostatic embedding of the solvent. Journal of Molecular Liquids, 389, 9 . doi:10.1016/j.molliq.2023.122861
NLM
Kiataki MB, Varella M, Coutinho K. New approach to instantaneous polarizable electrostatic embedding of the solvent [Internet]. Journal of Molecular Liquids. 2023 ; 389 9 .[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.molliq.2023.122861
Vancouver
Kiataki MB, Varella M, Coutinho K. New approach to instantaneous polarizable electrostatic embedding of the solvent [Internet]. Journal of Molecular Liquids. 2023 ; 389 9 .[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.molliq.2023.122861
Artigo de periodico
Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach (2023)
Ramos, Tárcius N. ; Franco, Leandro ; Silva, Daniel ; Canuto, Sylvio
Source: Chinese Journal of Chemical Physics (CJCP). Unidade: IF
Subjects: MECÂNICA QUÂNTICA, FÍSICO-QUÍMICA, ÓPTICA NÃO LINEAR, MATERIAIS, SOLVENTE, ESPECTROSCOPIA
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RAMOS, Tárcius N. et al. Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach. Chinese Journal of Chemical Physics (CJCP), v. 159, n. 2, 2023Tradução . . Disponível em: https://doi.org/10.1063/5.0152308. Acesso em: 05 out. 2024.
APA
Ramos, T. N., Franco, L., Silva, D., & Canuto, S. (2023). Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach. Chinese Journal of Chemical Physics (CJCP), 159( 2). doi:10.1063/5.0152308
NLM
Ramos TN, Franco L, Silva D, Canuto S. Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach [Internet]. Chinese Journal of Chemical Physics (CJCP). 2023 ; 159( 2):[citado 2024 out. 05 ] Available from: https://doi.org/10.1063/5.0152308
Vancouver
Ramos TN, Franco L, Silva D, Canuto S. Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach [Internet]. Chinese Journal of Chemical Physics (CJCP). 2023 ; 159( 2):[citado 2024 out. 05 ] Available from: https://doi.org/10.1063/5.0152308
Artigo de periodico
Spectroscopic characterization of different protonation/deprotonation states of Barbaloin in aqueous solution (2023)
Matos, Fernanda Lima ; Duarte, Evandro ; Muniz, Gabriel S. Vignoli ; Garcés, Erix Alexander Milán; Coutinho, Kaline ; Lamy, Maria Teresa ; Cunha, Antonio Rodrigues da
Source: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. Unidade: IF
Subjects: FÍSICO-QUÍMICA, BIOFÍSICA, ESPECTROSCOPIA RAMAN, FLUORESCÊNCIA, APOPTOSE, MECÂNICA QUÂNTICA
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MATOS, Fernanda Lima et al. Spectroscopic characterization of different protonation/deprotonation states of Barbaloin in aqueous solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 286, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.saa.2022.122020. Acesso em: 05 out. 2024.
APA
Matos, F. L., Duarte, E., Muniz, G. S. V., Garcés, E. A. M., Coutinho, K., Lamy, M. T., & Cunha, A. R. da. (2023). Spectroscopic characterization of different protonation/deprotonation states of Barbaloin in aqueous solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 286. doi:10.1016/j.saa.2022.122020
NLM
Matos FL, Duarte E, Muniz GSV, Garcés EAM, Coutinho K, Lamy MT, Cunha AR da. Spectroscopic characterization of different protonation/deprotonation states of Barbaloin in aqueous solution [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2023 ; 286[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.saa.2022.122020
Vancouver
Matos FL, Duarte E, Muniz GSV, Garcés EAM, Coutinho K, Lamy MT, Cunha AR da. Spectroscopic characterization of different protonation/deprotonation states of Barbaloin in aqueous solution [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2023 ; 286[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.saa.2022.122020
Artigo de periodico
Unraveling the acid–base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand (2022)
Franco, Leandro Rezende ; Toledo, Kalil Cristhian Figueiredo ; Matias, Tiago Araujo; Benavides, Paola Andrea ; Cezar, Henrique ; Araujo, Moyses ; Coutinho, Kaline Rabelo ; Araki, Koiti
Source: Physical Chemistry Chemical Physics. Unidades: IF, IQ
Subjects: FÍSICA MOLECULAR, FÍSICO-QUÍMICA, SOLVENTE, MECÂNICA QUÂNTICA, MÉTODO DE MONTE CARLO
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FRANCO, Leandro Rezende et al. Unraveling the acid–base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand. Physical Chemistry Chemical Physics, v. 24, n. 17, p. 10222-10240, 2022Tradução . . Disponível em: https://doi.org/10.1039/D1CP03912A. Acesso em: 05 out. 2024.
APA
Franco, L. R., Toledo, K. C. F., Matias, T. A., Benavides, P. A., Cezar, H., Araujo, M., et al. (2022). Unraveling the acid–base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand. Physical Chemistry Chemical Physics, 24( 17), 10222-10240. doi:10.1039/D1CP03912A
NLM
Franco LR, Toledo KCF, Matias TA, Benavides PA, Cezar H, Araujo M, Coutinho KR, Araki K. Unraveling the acid–base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand [Internet]. Physical Chemistry Chemical Physics. 2022 ; 24( 17): 10222-10240.[citado 2024 out. 05 ] Available from: https://doi.org/10.1039/D1CP03912A
Vancouver
Franco LR, Toledo KCF, Matias TA, Benavides PA, Cezar H, Araujo M, Coutinho KR, Araki K. Unraveling the acid–base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand [Internet]. Physical Chemistry Chemical Physics. 2022 ; 24( 17): 10222-10240.[citado 2024 out. 05 ] Available from: https://doi.org/10.1039/D1CP03912A
Artigo de periodico
Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium (2022)
Bergami, Mateus; Santana, Andre L. D.; Charry, Jorge ; Reyes, Andres ; Coutinho, Kaline Rabelo ; Varella, Márcio Teixeira do Nascimento
Source: Journal of Physical Chemistry B. Unidade: IF
Subjects: FÍSICO-QUÍMICA, MECÂNICA QUÂNTICA, MÉTODO DE MONTE CARLO, ESPECTROSCOPIA, MOLÉCULA
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BERGAMI, Mateus et al. Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium. Journal of Physical Chemistry B, v. 126, n. 14, p. 2699-2714, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jpcb.1c10124. Acesso em: 05 out. 2024.
APA
Bergami, M., Santana, A. L. D., Charry, J., Reyes, A., Coutinho, K. R., & Varella, M. T. do N. (2022). Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium. Journal of Physical Chemistry B, 126( 14), 2699-2714. doi:10.1021/acs.jpcb.1c10124
NLM
Bergami M, Santana ALD, Charry J, Reyes A, Coutinho KR, Varella MT do N. Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium [Internet]. Journal of Physical Chemistry B. 2022 ; 126( 14): 2699-2714.[citado 2024 out. 05 ] Available from: https://doi.org/10.1021/acs.jpcb.1c10124
Vancouver
Bergami M, Santana ALD, Charry J, Reyes A, Coutinho KR, Varella MT do N. Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium [Internet]. Journal of Physical Chemistry B. 2022 ; 126( 14): 2699-2714.[citado 2024 out. 05 ] Available from: https://doi.org/10.1021/acs.jpcb.1c10124
Artigo de periodico
Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution (2021)
Brandao, Idney ; Fonseca, Tertius ; Franco, Leandro ; Georg, Herbert C. ; Castro, Marcos
Source: Journal of Chemical Physics. Unidade: IF
Subjects: FÍSICO-QUÍMICA, SOLVENTE, MECÂNICA QUÂNTICA
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BRANDAO, Idney et al. Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution. Journal of Chemical Physics, v. 154, n. 9, 2021Tradução . . Disponível em: https://doi.org/10.1063/5.0033134. Acesso em: 05 out. 2024.
APA
Brandao, I., Fonseca, T., Franco, L., Georg, H. C., & Castro, M. (2021). Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution. Journal of Chemical Physics, 154( 9). doi:10.1063/5.0033134
NLM
Brandao I, Fonseca T, Franco L, Georg HC, Castro M. Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution [Internet]. Journal of Chemical Physics. 2021 ; 154( 9):[citado 2024 out. 05 ] Available from: https://doi.org/10.1063/5.0033134
Vancouver
Brandao I, Fonseca T, Franco L, Georg HC, Castro M. Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution [Internet]. Journal of Chemical Physics. 2021 ; 154( 9):[citado 2024 out. 05 ] Available from: https://doi.org/10.1063/5.0033134
Artigo de periodico
Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems (2021)
Nikolaev, Dmitrii M.; Manathunga, Madushanka ; Orozco-Gonzalez, Yoelvis ; Shtyrov, Andrey A.; Martínez, Yansel Omar Guerrero; Ryazantsev, Mikhail ; Coutinho, Kaline ; Canuto, Sylvio ; Olivucci, Massimo
Source: Journal of Chemical Theory and Computation. Unidade: IF
Subjects: FÍSICA MOLECULAR, MECÂNICA QUÂNTICA, FÍSICO-QUÍMICA, TERMODINÂMICA (FÍSICO-QUÍMICA)
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NIKOLAEV, Dmitrii M. et al. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation, v. 17, n. 9, p. 5885-5895, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00221. Acesso em: 05 out. 2024.
APA
Nikolaev, D. M., Manathunga, M., Orozco-Gonzalez, Y., Shtyrov, A. A., Martínez, Y. O. G., Ryazantsev, M., et al. (2021). Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation, 17( 9), 5885-5895. doi:10.1021/acs.jctc.1c00221
NLM
Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Martínez YOG, Ryazantsev M, Coutinho K, Canuto S, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 9): 5885-5895.[citado 2024 out. 05 ] Available from: https://doi.org/10.1021/acs.jctc.1c00221
Vancouver
Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Martínez YOG, Ryazantsev M, Coutinho K, Canuto S, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 9): 5885-5895.[citado 2024 out. 05 ] Available from: https://doi.org/10.1021/acs.jctc.1c00221
Artigo de periodico
A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution (2021)
Cardenuto, Marcelo Hidalgo ; Cezar, Henrique ; Mikkelsen, Kurt V.; Sauer, Stephan P.A.; Coutinho, Kaline ; Canuto, Sylvio
Source: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. Unidade: IF
Subjects: MECÂNICA QUÂNTICA, FÍSICA MOLECULAR, ESPECTROSCOPIA DE ABSORÇÃO ATÔMICA, FÍSICO-QUÍMICA, RADIAÇÃO ELETROMAGNÉTICA, SOLVENTE, TERMOQUÍMICA
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CARDENUTO, Marcelo Hidalgo et al. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 251, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.saa.2021.119434. Acesso em: 05 out. 2024.
APA
Cardenuto, M. H., Cezar, H., Mikkelsen, K. V., Sauer, S. P. A., Coutinho, K., & Canuto, S. (2021). A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 251. doi:10.1016/j.saa.2021.119434
NLM
Cardenuto MH, Cezar H, Mikkelsen KV, Sauer SPA, Coutinho K, Canuto S. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2021 ; 251[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.saa.2021.119434
Vancouver
Cardenuto MH, Cezar H, Mikkelsen KV, Sauer SPA, Coutinho K, Canuto S. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2021 ; 251[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.saa.2021.119434
Relatorio tecnico
Weak interactions, tunneling racemization and chiral stability (2020)
Cattani, Mauro Sergio Dorsa ; Bassalo, Jose Maria Filardo
Unidade: IF
Subjects: MECÂNICA QUÂNTICA, FÍSICO-QUÍMICA
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ABNT
CATTANI, Mauro Sergio Dorsa e BASSALO, Jose Maria Filardo. Weak interactions, tunneling racemization and chiral stability. . São Paulo: Instituto de Física, Universidade de São Paulo. Disponível em: https://arxiv.org/ftp/arxiv/papers/0910/0910.4133.pdf. Acesso em: 05 out. 2024. , 2020
APA
Cattani, M. S. D., & Bassalo, J. M. F. (2020). Weak interactions, tunneling racemization and chiral stability. São Paulo: Instituto de Física, Universidade de São Paulo. Recuperado de https://arxiv.org/ftp/arxiv/papers/0910/0910.4133.pdf
NLM
Cattani MSD, Bassalo JMF. Weak interactions, tunneling racemization and chiral stability [Internet]. 2020 ;[citado 2024 out. 05 ] Available from: https://arxiv.org/ftp/arxiv/papers/0910/0910.4133.pdf
Vancouver
Cattani MSD, Bassalo JMF. Weak interactions, tunneling racemization and chiral stability [Internet]. 2020 ;[citado 2024 out. 05 ] Available from: https://arxiv.org/ftp/arxiv/papers/0910/0910.4133.pdf
Artigo de periodico
On the spectral line width broadening for simulation of the two-photon absorption cross-section of para-Nitroaniline in liquid environment (2020)
Ramos, Tárcius N. ; Silva, Daniel L.; Cabral, Benedito J.C.; Canuto, Sylvio
Source: Journal of Molecular Liquids. Unidade: IF
Subjects: FÍSICO-QUÍMICA, SOLVENTE, MECÂNICA QUÂNTICA
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ABNT
RAMOS, Tárcius N. et al. On the spectral line width broadening for simulation of the two-photon absorption cross-section of para-Nitroaniline in liquid environment. Journal of Molecular Liquids, v. 301, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.molliq.2019.112405. Acesso em: 05 out. 2024.
APA
Ramos, T. N., Silva, D. L., Cabral, B. J. C., & Canuto, S. (2020). On the spectral line width broadening for simulation of the two-photon absorption cross-section of para-Nitroaniline in liquid environment. Journal of Molecular Liquids, 301. doi:10.1016/j.molliq.2019.112405
NLM
Ramos TN, Silva DL, Cabral BJC, Canuto S. On the spectral line width broadening for simulation of the two-photon absorption cross-section of para-Nitroaniline in liquid environment [Internet]. Journal of Molecular Liquids. 2020 ;301[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.molliq.2019.112405
Vancouver
Ramos TN, Silva DL, Cabral BJC, Canuto S. On the spectral line width broadening for simulation of the two-photon absorption cross-section of para-Nitroaniline in liquid environment [Internet]. Journal of Molecular Liquids. 2020 ;301[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.molliq.2019.112405
Artigo de periodico
Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation Method (2020)
Ramos, Tárcius ; Canuto, Sylvio ; Champagne, Benoît
Source: Journal of Chemical Information and Modeling. Unidade: IF
Subjects: FÍSICO-QUÍMICA, ÍONS ELETRÔNICOS, ÓPTICA NÃO LINEAR, MECÂNICA QUÂNTICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
RAMOS, Tárcius e CANUTO, Sylvio e CHAMPAGNE, Benoît. Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation Method. Journal of Chemical Information and Modeling, v. 60, n. 10, p. 4817–4826, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b01161. Acesso em: 05 out. 2024.
APA
Ramos, T., Canuto, S., & Champagne, B. (2020). Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation Method. Journal of Chemical Information and Modeling, 60( 10), 4817–4826. doi:10.1021/acs.jcim.9b01161
NLM
Ramos T, Canuto S, Champagne B. Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation Method [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 10): 4817–4826.[citado 2024 out. 05 ] Available from: https://doi.org/10.1021/acs.jcim.9b01161
Vancouver
Ramos T, Canuto S, Champagne B. Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation Method [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 10): 4817–4826.[citado 2024 out. 05 ] Available from: https://doi.org/10.1021/acs.jcim.9b01161
Artigo de periodico
Electronic properties of water in liquid environment: a sequential QM/MM study using the free energy gradient method (2012)
Georg, Herbert de Castro ; Canuto, Sylvio
Source: Journal of Physical Chemistry B. Unidade: IF
Subjects: FÍSICO-QUÍMICA, MECÂNICA QUÂNTICA, MÉTODO DE MONTE CARLO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
GEORG, Herbert de Castro e CANUTO, Sylvio. Electronic properties of water in liquid environment: a sequential QM/MM study using the free energy gradient method. Journal of Physical Chemistry B, v. 116, n. 36 p.11247–11254, 2012Tradução . . Disponível em: https://doi.org/10.1021/jp304201b. Acesso em: 05 out. 2024.
APA
Georg, H. de C., & Canuto, S. (2012). Electronic properties of water in liquid environment: a sequential QM/MM study using the free energy gradient method. Journal of Physical Chemistry B, 116( 36 p.11247–11254). doi:10.1021/jp304201b
NLM
Georg H de C, Canuto S. Electronic properties of water in liquid environment: a sequential QM/MM study using the free energy gradient method [Internet]. Journal of Physical Chemistry B. 2012 ;116( 36 p.11247–11254):[citado 2024 out. 05 ] Available from: https://doi.org/10.1021/jp304201b
Vancouver
Georg H de C, Canuto S. Electronic properties of water in liquid environment: a sequential QM/MM study using the free energy gradient method [Internet]. Journal of Physical Chemistry B. 2012 ;116( 36 p.11247–11254):[citado 2024 out. 05 ] Available from: https://doi.org/10.1021/jp304201b
Artigo de periodico
Ionization of chlorophyll-c2 in liquid methanol (2012)
Jaramillo, Paula; Cabral, Benedito J. Costa; Coutinho, Kaline ; Canuto, Sylvio
Source: Chemical Physics Letters. Unidades: IF, IQ
Subjects: MECÂNICA QUÂNTICA, MÉTODO DE MONTE CARLO, FÍSICO-QUÍMICA
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ABNT
JARAMILLO, Paula et al. Ionization of chlorophyll-c2 in liquid methanol. Chemical Physics Letters, v. 546, n. 12, p. 67-73, 2012Tradução . . Disponível em: https://doi.org/10.1016/j.cplett.2012.07.040. Acesso em: 05 out. 2024.
APA
Jaramillo, P., Cabral, B. J. C., Coutinho, K., & Canuto, S. (2012). Ionization of chlorophyll-c2 in liquid methanol. Chemical Physics Letters, 546( 12), 67-73. doi:10.1016/j.cplett.2012.07.040
NLM
Jaramillo P, Cabral BJC, Coutinho K, Canuto S. Ionization of chlorophyll-c2 in liquid methanol [Internet]. Chemical Physics Letters. 2012 ;546( 12): 67-73.[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.cplett.2012.07.040
Vancouver
Jaramillo P, Cabral BJC, Coutinho K, Canuto S. Ionization of chlorophyll-c2 in liquid methanol [Internet]. Chemical Physics Letters. 2012 ;546( 12): 67-73.[citado 2024 out. 05 ] Available from: https://doi.org/10.1016/j.cplett.2012.07.040
Relatorio tecnico
Weak interactions, tunneling racemization and chiral stability (2009)
Cattani, Mauro Sérgio Dorsa ; Bassalo, Jose Maria Filardo
Unidade: IF
Subjects: MECÂNICA QUÂNTICA, FÍSICO-QUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
CATTANI, Mauro Sérgio Dorsa e BASSALO, Jose Maria Filardo. Weak interactions, tunneling racemization and chiral stability. . São Paulo: Instituto de Física, Universidade de São Paulo. Disponível em: http://xxx.if.usp.br/ftp/arxiv/papers/0910/0910.4133.pdf. Acesso em: 05 out. 2024. , 2009
APA
Cattani, M. S. D., & Bassalo, J. M. F. (2009). Weak interactions, tunneling racemization and chiral stability. São Paulo: Instituto de Física, Universidade de São Paulo. Recuperado de http://xxx.if.usp.br/ftp/arxiv/papers/0910/0910.4133.pdf
NLM
Cattani MSD, Bassalo JMF. Weak interactions, tunneling racemization and chiral stability [Internet]. 2009 ;[citado 2024 out. 05 ] Available from: http://xxx.if.usp.br/ftp/arxiv/papers/0910/0910.4133.pdf
Vancouver
Cattani MSD, Bassalo JMF. Weak interactions, tunneling racemization and chiral stability [Internet]. 2009 ;[citado 2024 out. 05 ] Available from: http://xxx.if.usp.br/ftp/arxiv/papers/0910/0910.4133.pdf
Tese (Doutorado)
Estudo teórico de diatômicas homo e heteronuclares de metais de transição (2009)
Gobbo, João Paulo; Borin, Antonio Carlos (Orientador)
Unidade: IQ
Subjects: FÍSICO-QUÍMICA, ELEMENTOS DE TRANSIÇÃO, QUÍMICA TEÓRICA, MECÂNICA QUÂNTICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
GOBBO, João Paulo. Estudo teórico de diatômicas homo e heteronuclares de metais de transição. 2009. Tese (Doutorado) – Universidade de São Paulo, São Paulo, 2009. Disponível em: http://www.teses.usp.br/teses/disponiveis/46/46132/tde-05102009-105840/. Acesso em: 05 out. 2024.
APA
Gobbo, J. P. (2009). Estudo teórico de diatômicas homo e heteronuclares de metais de transição (Tese (Doutorado). Universidade de São Paulo, São Paulo. Recuperado de http://www.teses.usp.br/teses/disponiveis/46/46132/tde-05102009-105840/
NLM
Gobbo JP. Estudo teórico de diatômicas homo e heteronuclares de metais de transição [Internet]. 2009 ;[citado 2024 out. 05 ] Available from: http://www.teses.usp.br/teses/disponiveis/46/46132/tde-05102009-105840/
Vancouver
Gobbo JP. Estudo teórico de diatômicas homo e heteronuclares de metais de transição [Internet]. 2009 ;[citado 2024 out. 05 ] Available from: http://www.teses.usp.br/teses/disponiveis/46/46132/tde-05102009-105840/
Trabalho de evento-resumo
Propriedades moleculares em água supercrítica (2007)
Canuto, Sylvio
Source: Resumo. Conference titles: Encontro de Físicos do Norte e Nordeste. Unidade: IF
Subjects: FÍSICO-QUÍMICA, TERMODINÂMICA (FÍSICO-QUÍMICA), MECÂNICA QUÂNTICA, MÉTODO DE MONTE CARLO
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ABNT
CANUTO, Sylvio. Propriedades moleculares em água supercrítica. 2007, Anais.. São Paulo: SBF, 2007. Disponível em: http://www.sbf1.sbfisica.org.br/eventos/efnne/xxv/sys/resumos/R0858-1.pdf. Acesso em: 05 out. 2024.
APA
Canuto, S. (2007). Propriedades moleculares em água supercrítica. In Resumo. São Paulo: SBF. Recuperado de http://www.sbf1.sbfisica.org.br/eventos/efnne/xxv/sys/resumos/R0858-1.pdf
NLM
Canuto S. Propriedades moleculares em água supercrítica [Internet]. Resumo. 2007 ;[citado 2024 out. 05 ] Available from: http://www.sbf1.sbfisica.org.br/eventos/efnne/xxv/sys/resumos/R0858-1.pdf
Vancouver
Canuto S. Propriedades moleculares em água supercrítica [Internet]. Resumo. 2007 ;[citado 2024 out. 05 ] Available from: http://www.sbf1.sbfisica.org.br/eventos/efnne/xxv/sys/resumos/R0858-1.pdf

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