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Artigo de periodico
Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations (2024)
Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Autschbach, Jochen
Source: Journal of Chemical Physics. Unidade: IQ
Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, QUÍMICA QUÂNTICA
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ABNT
BATISTA, Patrick Rodrigues e DUCATI, Lucas Colucci e AUTSCHBACH, Jochen. Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations. Journal of Chemical Physics, v. 160, p. 1-13 art. 114307, 2024Tradução . . Disponível em: https://dx.doi.org/10.1063/5.0196853. Acesso em: 01 jun. 2024.
APA
Batista, P. R., Ducati, L. C., & Autschbach, J. (2024). Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations. Journal of Chemical Physics, 160, 1-13 art. 114307. doi:10.1063/5.0196853
NLM
Batista PR, Ducati LC, Autschbach J. Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations [Internet]. Journal of Chemical Physics. 2024 ; 160 1-13 art. 114307.[citado 2024 jun. 01 ] Available from: https://dx.doi.org/10.1063/5.0196853
Vancouver
Batista PR, Ducati LC, Autschbach J. Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations [Internet]. Journal of Chemical Physics. 2024 ; 160 1-13 art. 114307.[citado 2024 jun. 01 ] Available from: https://dx.doi.org/10.1063/5.0196853
Artigo de periodico
Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space JFH coupling in fluorinated amino alcohols (2024)
Chiari, Cassia ; Batista, Patrick Rodrigues ; Viesser, Renan V ; Schenberg, Leonardo Araujo ; Ducati, Lucas Colucci ; Linclau, Bruno; Tormena, Cláudio F.
Source: Organic & Biomolecular Chemistry. Unidade: IQ
Subjects: FLÚOR, HIDROGÊNIO
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ABNT
CHIARI, Cassia et al. Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space JFH coupling in fluorinated amino alcohols. Organic & Biomolecular Chemistry, v. 22, n. 13, p. 2580-2595, 2024Tradução . . Disponível em: https://dx.doi.org/10.1039/D4OB00049H. Acesso em: 01 jun. 2024.
APA
Chiari, C., Batista, P. R., Viesser, R. V., Schenberg, L. A., Ducati, L. C., Linclau, B., & Tormena, C. F. (2024). Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space JFH coupling in fluorinated amino alcohols. Organic & Biomolecular Chemistry, 22( 13), 2580-2595. doi:10.1039/D4OB00049H
NLM
Chiari C, Batista PR, Viesser RV, Schenberg LA, Ducati LC, Linclau B, Tormena CF. Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space JFH coupling in fluorinated amino alcohols [Internet]. Organic & Biomolecular Chemistry. 2024 ; 22( 13): 2580-2595.[citado 2024 jun. 01 ] Available from: https://dx.doi.org/10.1039/D4OB00049H
Vancouver
Chiari C, Batista PR, Viesser RV, Schenberg LA, Ducati LC, Linclau B, Tormena CF. Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space JFH coupling in fluorinated amino alcohols [Internet]. Organic & Biomolecular Chemistry. 2024 ; 22( 13): 2580-2595.[citado 2024 jun. 01 ] Available from: https://dx.doi.org/10.1039/D4OB00049H
Artigo de periodico
From optically pure pyridinium salts to some new dihydro-2H-oxazolo[3,2-a]pyridines (2023)
Moura, R. G; Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Gruber, Jonas ; Yamaguchi, Lydia Fumiko ; Marzorati, Liliana
Source: Results in Chemistry. Unidade: IQ
Subjects: SAIS, COMPOSTOS ORGÂNICOS
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ABNT
MOURA, R. G et al. From optically pure pyridinium salts to some new dihydro-2H-oxazolo[3,2-a]pyridines. Results in Chemistry, v. 5, p. 1-6 art. 100820, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.rechem.2023.100820. Acesso em: 01 jun. 2024.
APA
Moura, R. G., Batista, P. R., Ducati, L. C., Gruber, J., Yamaguchi, L. F., & Marzorati, L. (2023). From optically pure pyridinium salts to some new dihydro-2H-oxazolo[3,2-a]pyridines. Results in Chemistry, 5, 1-6 art. 100820. doi:10.1016/j.rechem.2023.100820
NLM
Moura RG, Batista PR, Ducati LC, Gruber J, Yamaguchi LF, Marzorati L. From optically pure pyridinium salts to some new dihydro-2H-oxazolo[3,2-a]pyridines [Internet]. Results in Chemistry. 2023 ; 5 1-6 art. 100820.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1016/j.rechem.2023.100820
Vancouver
Moura RG, Batista PR, Ducati LC, Gruber J, Yamaguchi LF, Marzorati L. From optically pure pyridinium salts to some new dihydro-2H-oxazolo[3,2-a]pyridines [Internet]. Results in Chemistry. 2023 ; 5 1-6 art. 100820.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1016/j.rechem.2023.100820
Artigo de periodico
An Unexpected isomerisation of isoquinuclidines (2023)
Moura, Rebeca Garcia ; Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Yamaguchi, Lydia Fumiko; Marzorati, Liliana
Source: Journal of Physical Organic Chemistry. Unidade: IQ
Subjects: SOLVENTE, ISÔMERO
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ABNT
MOURA, Rebeca Garcia et al. An Unexpected isomerisation of isoquinuclidines. Journal of Physical Organic Chemistry, v. 36, n. 9, p. 1-8, 2023Tradução . . Disponível em: https://doi.org/10.1002/poc.4518. Acesso em: 01 jun. 2024.
APA
Moura, R. G., Batista, P. R., Ducati, L. C., Yamaguchi, L. F., & Marzorati, L. (2023). An Unexpected isomerisation of isoquinuclidines. Journal of Physical Organic Chemistry, 36( 9), 1-8. doi:10.1002/poc.4518
NLM
Moura RG, Batista PR, Ducati LC, Yamaguchi LF, Marzorati L. An Unexpected isomerisation of isoquinuclidines [Internet]. Journal of Physical Organic Chemistry. 2023 ; 36( 9): 1-8.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1002/poc.4518
Vancouver
Moura RG, Batista PR, Ducati LC, Yamaguchi LF, Marzorati L. An Unexpected isomerisation of isoquinuclidines [Internet]. Journal of Physical Organic Chemistry. 2023 ; 36( 9): 1-8.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1002/poc.4518
Artigo de periodico
Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes (2022)
Rodrigues, Daniel Nopper Silva ; Olivato, Paulo Roberto ; Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Colle, Maurizio Dal
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: ESPECTROSCOPIA, INFRAVERMELHO
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ABNT
RODRIGUES, Daniel Nopper Silva et al. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes. Journal of Molecular Structure, v. 1261, p. 1-21 art. 132895, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2022.132895. Acesso em: 01 jun. 2024.
APA
Rodrigues, D. N. S., Olivato, P. R., Batista, P. R., Ducati, L. C., & Colle, M. D. (2022). Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes. Journal of Molecular Structure, 1261, 1-21 art. 132895. doi:10.1016/j.molstruc.2022.132895
NLM
Rodrigues DNS, Olivato PR, Batista PR, Ducati LC, Colle MD. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes [Internet]. Journal of Molecular Structure. 2022 ; 1261 1-21 art. 132895.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1016/j.molstruc.2022.132895
Vancouver
Rodrigues DNS, Olivato PR, Batista PR, Ducati LC, Colle MD. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes [Internet]. Journal of Molecular Structure. 2022 ; 1261 1-21 art. 132895.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1016/j.molstruc.2022.132895
Artigo de periodico
New insights into bisphenol A removal from water applying experimental and theoretical studies (2021)
Konzen, R. A; Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Souza, T. E. A; Cavalcante, L. C; Santos, C. E; Bassetti, F. J; Rodrigues, P. C; Coral, L. A
Source: Desalination and Water Treatment. Unidade: IQ
Subjects: TRATAMENTO DE ÁGUA, COMPOSTOS ORGÂNICOS, ADSORÇÃO
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ABNT
KONZEN, R. A et al. New insights into bisphenol A removal from water applying experimental and theoretical studies. Desalination and Water Treatment, v. 227, p. 238–249, 2021Tradução . . Disponível em: https://doi.org/10.5004/dwt.2021.27302. Acesso em: 01 jun. 2024.
APA
Konzen, R. A., Batista, P. R., Ducati, L. C., Souza, T. E. A., Cavalcante, L. C., Santos, C. E., et al. (2021). New insights into bisphenol A removal from water applying experimental and theoretical studies. Desalination and Water Treatment, 227, 238–249. doi:10.5004/dwt.2021.27302
NLM
Konzen RA, Batista PR, Ducati LC, Souza TEA, Cavalcante LC, Santos CE, Bassetti FJ, Rodrigues PC, Coral LA. New insights into bisphenol A removal from water applying experimental and theoretical studies [Internet]. Desalination and Water Treatment. 2021 ; 227 238–249.[citado 2024 jun. 01 ] Available from: https://doi.org/10.5004/dwt.2021.27302
Vancouver
Konzen RA, Batista PR, Ducati LC, Souza TEA, Cavalcante LC, Santos CE, Bassetti FJ, Rodrigues PC, Coral LA. New insights into bisphenol A removal from water applying experimental and theoretical studies [Internet]. Desalination and Water Treatment. 2021 ; 227 238–249.[citado 2024 jun. 01 ] Available from: https://doi.org/10.5004/dwt.2021.27302
Artigo de periodico
p-Aminobenzoic acid protonation dynamics in an evaporating droplet by ab initio molecular dynamics (2021)
Batista, Patrick Rodrigues ; Penna, Tatiana Casselli ; Ducati, Lucas Colucci ; Correra, Thiago Carita
Source: Physical Chemistry Chemical Physics. Unidade: IQ
Subjects: ESPECTROMETRIA DE MASSAS, SOLVENTE, TERMODINÂMICA QUÍMICA
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ABNT
BATISTA, Patrick Rodrigues et al. p-Aminobenzoic acid protonation dynamics in an evaporating droplet by ab initio molecular dynamics. Physical Chemistry Chemical Physics, v. 23, n. 35, p. 19659-19672, 2021Tradução . . Disponível em: https://doi.org/10.1039/d1cp01495a. Acesso em: 01 jun. 2024.
APA
Batista, P. R., Penna, T. C., Ducati, L. C., & Correra, T. C. (2021). p-Aminobenzoic acid protonation dynamics in an evaporating droplet by ab initio molecular dynamics. Physical Chemistry Chemical Physics, 23( 35), 19659-19672. doi:10.1039/d1cp01495a
NLM
Batista PR, Penna TC, Ducati LC, Correra TC. p-Aminobenzoic acid protonation dynamics in an evaporating droplet by ab initio molecular dynamics [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23( 35): 19659-19672.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1039/d1cp01495a
Vancouver
Batista PR, Penna TC, Ducati LC, Correra TC. p-Aminobenzoic acid protonation dynamics in an evaporating droplet by ab initio molecular dynamics [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23( 35): 19659-19672.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1039/d1cp01495a
Artigo de periodico
Solvent effect on the 195Pt NMR properties in pyridonate-bridged PtIII dinuclear complex derivatives by ab Initio molecular dynamics and localized orbital analysis (2021)
Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Autschbach, Jochen
Source: Physical Chemistry Chemical Physics. Unidade: IQ
Subjects: SOLVENTE, CONSTANTES QUÍMICAS, SPIN, SOLVATAÇÃO, RESSONÂNCIA MAGNÉTICA NUCLEAR
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ABNT
BATISTA, Patrick Rodrigues e DUCATI, Lucas Colucci e AUTSCHBACH, Jochen. Solvent effect on the 195Pt NMR properties in pyridonate-bridged PtIII dinuclear complex derivatives by ab Initio molecular dynamics and localized orbital analysis. Physical Chemistry Chemical Physics, v. 23, p. 12864–12880, 2021Tradução . . Disponível em: https://doi.org/10.1039/D0CP05849A. Acesso em: 01 jun. 2024.
APA
Batista, P. R., Ducati, L. C., & Autschbach, J. (2021). Solvent effect on the 195Pt NMR properties in pyridonate-bridged PtIII dinuclear complex derivatives by ab Initio molecular dynamics and localized orbital analysis. Physical Chemistry Chemical Physics, 23, 12864–12880. doi:10.1039/D0CP05849A
NLM
Batista PR, Ducati LC, Autschbach J. Solvent effect on the 195Pt NMR properties in pyridonate-bridged PtIII dinuclear complex derivatives by ab Initio molecular dynamics and localized orbital analysis [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23 12864–12880.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1039/D0CP05849A
Vancouver
Batista PR, Ducati LC, Autschbach J. Solvent effect on the 195Pt NMR properties in pyridonate-bridged PtIII dinuclear complex derivatives by ab Initio molecular dynamics and localized orbital analysis [Internet]. Physical Chemistry Chemical Physics. 2021 ; 23 12864–12880.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1039/D0CP05849A
Artigo de periodico
Dealing with hydrogen bonding on the conformational preference of 1,3-Aminopropanols: experimental and molecular dynamics approaches (2019)
Batista, Patrick Rodrigues ; Karas, Lucas J ; Viesser, Renan V ; Oliveira, Cynthia C. de; Gonçalves, Marcos B; Tormena, Cláudio F ; Rittner, Roberto; Ducati, Lucas Colucci ; Oliveira, Paulo R. de
Source: Journal of Physical Chemistry A. Unidade: IQ
Subjects: HIDROGÊNIO, SOLVENTE
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ABNT
BATISTA, Patrick Rodrigues et al. Dealing with hydrogen bonding on the conformational preference of 1,3-Aminopropanols: experimental and molecular dynamics approaches. Journal of Physical Chemistry A, v. 123, p. 8583-8594, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jpca.9b05619. Acesso em: 01 jun. 2024.
APA
Batista, P. R., Karas, L. J., Viesser, R. V., Oliveira, C. C. de, Gonçalves, M. B., Tormena, C. F., et al. (2019). Dealing with hydrogen bonding on the conformational preference of 1,3-Aminopropanols: experimental and molecular dynamics approaches. Journal of Physical Chemistry A, 123, 8583-8594. doi:10.1021/acs.jpca.9b05619
NLM
Batista PR, Karas LJ, Viesser RV, Oliveira CC de, Gonçalves MB, Tormena CF, Rittner R, Ducati LC, Oliveira PR de. Dealing with hydrogen bonding on the conformational preference of 1,3-Aminopropanols: experimental and molecular dynamics approaches [Internet]. Journal of Physical Chemistry A. 2019 ; 123 8583-8594.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1021/acs.jpca.9b05619
Vancouver
Batista PR, Karas LJ, Viesser RV, Oliveira CC de, Gonçalves MB, Tormena CF, Rittner R, Ducati LC, Oliveira PR de. Dealing with hydrogen bonding on the conformational preference of 1,3-Aminopropanols: experimental and molecular dynamics approaches [Internet]. Journal of Physical Chemistry A. 2019 ; 123 8583-8594.[citado 2024 jun. 01 ] Available from: https://doi.org/10.1021/acs.jpca.9b05619
Trabalho de evento-resumo periodico
Elucidation of the reaction mechanism of 2-(methyl(pyridin-2-yl)amine)ethanol synthesis using theoretical calculations with density functional theory (dft) (2018)
Silva, Renan Rodrigues de Oliveira; Batista, Patrick Rodrigues; Ducati, Lucas Colucci ; Palma, Mauri Sérgio Alves
Source: Brazilian Journal of Pharmaceutical Sciences. Conference titles: Pharmaceutical Science and Technology Meeting of the Faculty of Pharmaceutical Sciences, University of São Paulo. Unidades: IQ, FCF
Subjects: FÁRMACOS, DIABETES MELLITUS NÃO INSULINO-DEPENDENTE
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ABNT
SILVA, Renan Rodrigues de Oliveira et al. Elucidation of the reaction mechanism of 2-(methyl(pyridin-2-yl)amine)ethanol synthesis using theoretical calculations with density functional theory (dft). Brazilian Journal of Pharmaceutical Sciences. São Paulo: Instituto de Química, Universidade de São Paulo. . Acesso em: 01 jun. 2024. , 2018
APA
Silva, R. R. de O., Batista, P. R., Ducati, L. C., & Palma, M. S. A. (2018). Elucidation of the reaction mechanism of 2-(methyl(pyridin-2-yl)amine)ethanol synthesis using theoretical calculations with density functional theory (dft). Brazilian Journal of Pharmaceutical Sciences. São Paulo: Instituto de Química, Universidade de São Paulo.
NLM
Silva RR de O, Batista PR, Ducati LC, Palma MSA. Elucidation of the reaction mechanism of 2-(methyl(pyridin-2-yl)amine)ethanol synthesis using theoretical calculations with density functional theory (dft). Brazilian Journal of Pharmaceutical Sciences. 2018 ; 54 res.[citado 2024 jun. 01 ]
Vancouver
Silva RR de O, Batista PR, Ducati LC, Palma MSA. Elucidation of the reaction mechanism of 2-(methyl(pyridin-2-yl)amine)ethanol synthesis using theoretical calculations with density functional theory (dft). Brazilian Journal of Pharmaceutical Sciences. 2018 ; 54 res.[citado 2024 jun. 01 ]

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