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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: 16 nov. 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 nov. 16 ] 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 nov. 16 ] Available from: https://dx.doi.org/10.1063/5.0196853
Artigo de periodico
Inquiring 199Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations (2024)
Schenberg, Leonardo Araujo ; Ducati, Lucas Colucci ; Autschbach, Jochen
Source: Inorganic Chemistry. Unidade: IQ
Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, MERCÚRIO (ELEMENTO QUÍMICO), MOLÉCULA, SOLVENTE
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SCHENBERG, Leonardo Araujo e DUCATI, Lucas Colucci e AUTSCHBACH, Jochen. Inquiring 199Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations. Inorganic Chemistry, v. 63, p. 2082−2089, 2024Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.inorgchem.3c03878. Acesso em: 16 nov. 2024.
APA
Schenberg, L. A., Ducati, L. C., & Autschbach, J. (2024). Inquiring 199Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations. Inorganic Chemistry, 63, 2082−2089. doi:10.1021/acs.inorgchem.3c03878
NLM
Schenberg LA, Ducati LC, Autschbach J. Inquiring 199Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations [Internet]. Inorganic Chemistry. 2024 ; 63 2082−2089.[citado 2024 nov. 16 ] Available from: https://dx.doi.org/10.1021/acs.inorgchem.3c03878
Vancouver
Schenberg LA, Ducati LC, Autschbach J. Inquiring 199Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations [Internet]. Inorganic Chemistry. 2024 ; 63 2082−2089.[citado 2024 nov. 16 ] Available from: https://dx.doi.org/10.1021/acs.inorgchem.3c03878
Artigo de periodico
Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study (2023)
Khalid, Muhammad; Jawaria, Rifat; Ditta, Shahbaz Allah; Shafq, Iqra; Braga, Ataualpa Albert Carmo ; Alshehri, Saad M ; Asghar, Muhammad Adnan
Source: Optical and Quantum Electronics. Unidade: IQ
Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, ESPECTROSCOPIA INFRAVERMELHA
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KHALID, Muhammad et al. Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study. Optical and Quantum Electronics, v. 55, p. 1-23 art. 1121, 2023Tradução . . Disponível em: https://dx.doi.org/10.1007/s11082-023-05361-z. Acesso em: 16 nov. 2024.
APA
Khalid, M., Jawaria, R., Ditta, S. A., Shafq, I., Braga, A. A. C., Alshehri, S. M., & Asghar, M. A. (2023). Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study. Optical and Quantum Electronics, 55, 1-23 art. 1121. doi:10.1007/s11082-023-05361-z
NLM
Khalid M, Jawaria R, Ditta SA, Shafq I, Braga AAC, Alshehri SM, Asghar MA. Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study [Internet]. Optical and Quantum Electronics. 2023 ; 55 1-23 art. 1121.[citado 2024 nov. 16 ] Available from: https://dx.doi.org/10.1007/s11082-023-05361-z
Vancouver
Khalid M, Jawaria R, Ditta SA, Shafq I, Braga AAC, Alshehri SM, Asghar MA. Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study [Internet]. Optical and Quantum Electronics. 2023 ; 55 1-23 art. 1121.[citado 2024 nov. 16 ] Available from: https://dx.doi.org/10.1007/s11082-023-05361-z
Trabalho de evento-resumo
Efeito do solvente no deslocamento químico e constante de acoplamento em complexos de Tl(III) por dinâmica molecular ab initio (2022)
Barbosa, Vinícius Carneiro; Schenberg, Leonardo Araujo ; Ducati, Lucas Colucci
Source: Resumos. Conference titles: Simpósio Internacional de Iniciação Cientifíca e Tecnológica da USP/SIICUSP. Unidade: IQ
Subjects: FÍSICO-QUÍMICA, RESSONÂNCIA MAGNÉTICA NUCLEAR
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BARBOSA, Vinícius Carneiro e SCHENBERG, Leonardo Araujo e DUCATI, Lucas Colucci. Efeito do solvente no deslocamento químico e constante de acoplamento em complexos de Tl(III) por dinâmica molecular ab initio. 2022, Anais.. São Paulo: Pró-Reitoria de Pesquisa da USP, 2022. Disponível em: https://uspdigital.usp.br/siicusp/siicPublicacao.jsp?codmnu=7210. Acesso em: 16 nov. 2024.
APA
Barbosa, V. C., Schenberg, L. A., & Ducati, L. C. (2022). Efeito do solvente no deslocamento químico e constante de acoplamento em complexos de Tl(III) por dinâmica molecular ab initio. In Resumos. São Paulo: Pró-Reitoria de Pesquisa da USP. Recuperado de https://uspdigital.usp.br/siicusp/siicPublicacao.jsp?codmnu=7210
NLM
Barbosa VC, Schenberg LA, Ducati LC. Efeito do solvente no deslocamento químico e constante de acoplamento em complexos de Tl(III) por dinâmica molecular ab initio [Internet]. Resumos. 2022 ;[citado 2024 nov. 16 ] Available from: https://uspdigital.usp.br/siicusp/siicPublicacao.jsp?codmnu=7210
Vancouver
Barbosa VC, Schenberg LA, Ducati LC. Efeito do solvente no deslocamento químico e constante de acoplamento em complexos de Tl(III) por dinâmica molecular ab initio [Internet]. Resumos. 2022 ;[citado 2024 nov. 16 ] Available from: https://uspdigital.usp.br/siicusp/siicPublicacao.jsp?codmnu=7210
Trabalho de evento-resumo
Estudo de compostos nitrato - 195Pt(IV) em solução por dinâmica molecular ab initio e cálculos relativísticos de RMN (2022)
Gaspar, Felipe Scalise ; Schenberg, Leonardo Araujo ; Ducati, Lucas Colucci
Source: Resumos. Conference titles: Simpósio Internacional de Iniciação Cientifíca e Tecnológica da USP/SIICUSP. Unidade: IQ
Subjects: FÍSICO-QUÍMICA, RESSONÂNCIA MAGNÉTICA NUCLEAR
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GASPAR, Felipe Scalise e SCHENBERG, Leonardo Araujo e DUCATI, Lucas Colucci. Estudo de compostos nitrato - 195Pt(IV) em solução por dinâmica molecular ab initio e cálculos relativísticos de RMN. 2022, Anais.. São Paulo: Pró-Reitoria de Pesquisa da USP, 2022. Disponível em: https://uspdigital.usp.br/siicusp/siicPublicacao.jsp?codmnu=7210. Acesso em: 16 nov. 2024.
APA
Gaspar, F. S., Schenberg, L. A., & Ducati, L. C. (2022). Estudo de compostos nitrato - 195Pt(IV) em solução por dinâmica molecular ab initio e cálculos relativísticos de RMN. In Resumos. São Paulo: Pró-Reitoria de Pesquisa da USP. Recuperado de https://uspdigital.usp.br/siicusp/siicPublicacao.jsp?codmnu=7210
NLM
Gaspar FS, Schenberg LA, Ducati LC. Estudo de compostos nitrato - 195Pt(IV) em solução por dinâmica molecular ab initio e cálculos relativísticos de RMN [Internet]. Resumos. 2022 ;[citado 2024 nov. 16 ] Available from: https://uspdigital.usp.br/siicusp/siicPublicacao.jsp?codmnu=7210
Vancouver
Gaspar FS, Schenberg LA, Ducati LC. Estudo de compostos nitrato - 195Pt(IV) em solução por dinâmica molecular ab initio e cálculos relativísticos de RMN [Internet]. Resumos. 2022 ;[citado 2024 nov. 16 ] Available from: https://uspdigital.usp.br/siicusp/siicPublicacao.jsp?codmnu=7210
Artigo de periodico
A bioinspired nitrone precursor to a stabilized nitroxide radical (2021)
Pinheiro, Amanda Capistrano ; Fazzi, Rodrigo Boni ; Esteves, Larissa Cerrato ; Machado, Caroline de Oliveira ; Dörr, Felipe Augusto ; Pinto, Ernani ; Hattori, Yocefu; Sa, Jacinto; Ferreira, Ana Maria da Costa ; Bastos, Erick Leite
Source: Free Radical Biology and Medicine. Unidades: CENA, IQ, ESALQ
Subjects: ANTIOXIDANTES, ESPECTROSCOPIA, METABÓLITOS SECUNDÁRIOS, PIGMENTOS, RADICAIS LIVRES, RESSONÂNCIA MAGNÉTICA NUCLEAR
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PINHEIRO, Amanda Capistrano et al. A bioinspired nitrone precursor to a stabilized nitroxide radical. Free Radical Biology and Medicine, v. 168, p. 110-116, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.freeradbiomed.2021.03.030. Acesso em: 16 nov. 2024.
APA
Pinheiro, A. C., Fazzi, R. B., Esteves, L. C., Machado, C. de O., Dörr, F. A., Pinto, E., et al. (2021). A bioinspired nitrone precursor to a stabilized nitroxide radical. Free Radical Biology and Medicine, 168, 110-116. doi:10.1016/j.freeradbiomed.2021.03.030
NLM
Pinheiro AC, Fazzi RB, Esteves LC, Machado C de O, Dörr FA, Pinto E, Hattori Y, Sa J, Ferreira AM da C, Bastos EL. A bioinspired nitrone precursor to a stabilized nitroxide radical [Internet]. Free Radical Biology and Medicine. 2021 ; 168 110-116.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1016/j.freeradbiomed.2021.03.030
Vancouver
Pinheiro AC, Fazzi RB, Esteves LC, Machado C de O, Dörr FA, Pinto E, Hattori Y, Sa J, Ferreira AM da C, Bastos EL. A bioinspired nitrone precursor to a stabilized nitroxide radical [Internet]. Free Radical Biology and Medicine. 2021 ; 168 110-116.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1016/j.freeradbiomed.2021.03.030
Artigo de periodico
3-(methacryloxy)propyl]trimethoxysilane-based monolithic stationary phases for capillary-scale chromatography and their characterization by contactless conductivity detection and solid-state NMR spectroscopy (2021)
Marques, Rafael; Lima, Nerilson M; Cantarino, Luiz Felipe; Carvalho, Gustavo S. G de; Leitão, Alexandre A; Lago, Claudimir Lucio do ; Oliveir, Marcone A.L. de
Source: Microchemical Journal. Unidade: IQ
Subjects: CROMATOGRAFIA LÍQUIDA, RESSONÂNCIA MAGNÉTICA NUCLEAR, ESPECTROSCOPIA
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ABNT
MARQUES, Rafael et al. 3-(methacryloxy)propyl]trimethoxysilane-based monolithic stationary phases for capillary-scale chromatography and their characterization by contactless conductivity detection and solid-state NMR spectroscopy. Microchemical Journal, v. 161, p. 1-11 art. 105783, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.microc.2020.105783. Acesso em: 16 nov. 2024.
APA
Marques, R., Lima, N. M., Cantarino, L. F., Carvalho, G. S. G. de, Leitão, A. A., Lago, C. L. do, & Oliveir, M. A. L. de. (2021). 3-(methacryloxy)propyl]trimethoxysilane-based monolithic stationary phases for capillary-scale chromatography and their characterization by contactless conductivity detection and solid-state NMR spectroscopy. Microchemical Journal, 161, 1-11 art. 105783. doi:10.1016/j.microc.2020.105783
NLM
Marques R, Lima NM, Cantarino LF, Carvalho GSG de, Leitão AA, Lago CL do, Oliveir MAL de. 3-(methacryloxy)propyl]trimethoxysilane-based monolithic stationary phases for capillary-scale chromatography and their characterization by contactless conductivity detection and solid-state NMR spectroscopy [Internet]. Microchemical Journal. 2021 ; 161 1-11 art. 105783.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1016/j.microc.2020.105783
Vancouver
Marques R, Lima NM, Cantarino LF, Carvalho GSG de, Leitão AA, Lago CL do, Oliveir MAL de. 3-(methacryloxy)propyl]trimethoxysilane-based monolithic stationary phases for capillary-scale chromatography and their characterization by contactless conductivity detection and solid-state NMR spectroscopy [Internet]. Microchemical Journal. 2021 ; 161 1-11 art. 105783.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1016/j.microc.2020.105783
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: 16 nov. 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 nov. 16 ] 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 nov. 16 ] Available from: https://doi.org/10.1039/D0CP05849A
Artigo de periodico
Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds (2020)
Oliveira, Marcelo Tavares de; Alves, Júlia Maria Aragon; Morais, Sara Figueirêdo de Alcântara ; Braga, Ataualpa Albert Carmo
Source: ARKIVOC - Archive for Organic Chemistry. Unidades: IQ, IQSC
Subjects: QUÍMICA ORGÂNICA, RESSONÂNCIA MAGNÉTICA NUCLEAR
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ABNT
OLIVEIRA, Marcelo Tavares de et al. Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds. ARKIVOC - Archive for Organic Chemistry, p. 113-122, 2020Tradução . . Disponível em: https://doi.org/10.24820/ark.5550190.p011.135. Acesso em: 16 nov. 2024.
APA
Oliveira, M. T. de, Alves, J. M. A., Morais, S. F. de A., & Braga, A. A. C. (2020). Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds. ARKIVOC - Archive for Organic Chemistry, 113-122. doi:10.24820/ark.5550190.p011.135
NLM
Oliveira MT de, Alves JMA, Morais SF de A, Braga AAC. Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds [Internet]. ARKIVOC - Archive for Organic Chemistry. 2020 ; 113-122.[citado 2024 nov. 16 ] Available from: https://doi.org/10.24820/ark.5550190.p011.135
Vancouver
Oliveira MT de, Alves JMA, Morais SF de A, Braga AAC. Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds [Internet]. ARKIVOC - Archive for Organic Chemistry. 2020 ; 113-122.[citado 2024 nov. 16 ] Available from: https://doi.org/10.24820/ark.5550190.p011.135
Artigo de periodico
Highly efficient one pot palladium-catalyzed synthesis of 3,5-bis (arylated) pyridines: Comparative experimental and DFT studies (2020)
Akram, Muhammad; Adeel, Muhammad; Khalid, Muhammad ; Tahir, Muhammad Nawaz; Aliabad, Hossein Asghar Rahnamaye; Ullah, Malik Aman; Iqbal, Javed; Braga, Ataualpa Albert Carmo
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: PALÁDIO, RESSONÂNCIA MAGNÉTICA NUCLEAR
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ABNT
AKRAM, Muhammad et al. Highly efficient one pot palladium-catalyzed synthesis of 3,5-bis (arylated) pyridines: Comparative experimental and DFT studies. Journal of Molecular Structure, v. 1213, p. 1-15 art. 128131, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2020.128131. Acesso em: 16 nov. 2024.
APA
Akram, M., Adeel, M., Khalid, M., Tahir, M. N., Aliabad, H. A. R., Ullah, M. A., et al. (2020). Highly efficient one pot palladium-catalyzed synthesis of 3,5-bis (arylated) pyridines: Comparative experimental and DFT studies. Journal of Molecular Structure, 1213, 1-15 art. 128131. doi:10.1016/j.molstruc.2020.128131
NLM
Akram M, Adeel M, Khalid M, Tahir MN, Aliabad HAR, Ullah MA, Iqbal J, Braga AAC. Highly efficient one pot palladium-catalyzed synthesis of 3,5-bis (arylated) pyridines: Comparative experimental and DFT studies [Internet]. Journal of Molecular Structure. 2020 ; 1213 1-15 art. 128131.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.128131
Vancouver
Akram M, Adeel M, Khalid M, Tahir MN, Aliabad HAR, Ullah MA, Iqbal J, Braga AAC. Highly efficient one pot palladium-catalyzed synthesis of 3,5-bis (arylated) pyridines: Comparative experimental and DFT studies [Internet]. Journal of Molecular Structure. 2020 ; 1213 1-15 art. 128131.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1016/j.molstruc.2020.128131
Artigo de periodico
Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents (2019)
Philips, Adam; Marchenko, Alex; Ducati, Lucas Colucci ; Autschbach, Jochen
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Subjects: SOLVENTE, RESSONÂNCIA MAGNÉTICA NUCLEAR
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ABNT
PHILIPS, Adam et al. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents. Journal of Chemical Theory and Computation, v. 15, p. 509-519, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.8b00807. Acesso em: 16 nov. 2024.
APA
Philips, A., Marchenko, A., Ducati, L. C., & Autschbach, J. (2019). Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents. Journal of Chemical Theory and Computation, 15, 509-519. doi:10.1021/acs.jctc.8b00807
NLM
Philips A, Marchenko A, Ducati LC, Autschbach J. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15 509-519.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1021/acs.jctc.8b00807
Vancouver
Philips A, Marchenko A, Ducati LC, Autschbach J. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15 509-519.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1021/acs.jctc.8b00807
Artigo de periodico
Photoreversible molecular motion of stpyCN coordinated to fac-[RE'(CO) IND. 3'(NN)]+ complexes (2018)
Amaral, Ronaldo C; Matos, Lais S; Zanoni, Kassio P. S; Iha, Neyde Yukie Murakami
Source: Journal of Physical Chemistry A. Unidade: IQ
Subjects: RÊNIO, RESSONÂNCIA MAGNÉTICA NUCLEAR
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ABNT
AMARAL, Ronaldo C et al. Photoreversible molecular motion of stpyCN coordinated to fac-[RE'(CO) IND. 3'(NN)]+ complexes. Journal of Physical Chemistry A, v. 122, p. 6071-6080, 2018Tradução . . Disponível em: https://doi.org/10.1021/acs.jpca.8b02630. Acesso em: 16 nov. 2024.
APA
Amaral, R. C., Matos, L. S., Zanoni, K. P. S., & Iha, N. Y. M. (2018). Photoreversible molecular motion of stpyCN coordinated to fac-[RE'(CO) IND. 3'(NN)]+ complexes. Journal of Physical Chemistry A, 122, 6071-6080. doi:10.1021/acs.jpca.8b02630
NLM
Amaral RC, Matos LS, Zanoni KPS, Iha NYM. Photoreversible molecular motion of stpyCN coordinated to fac-[RE'(CO) IND. 3'(NN)]+ complexes [Internet]. Journal of Physical Chemistry A. 2018 ; 122 6071-6080.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1021/acs.jpca.8b02630
Vancouver
Amaral RC, Matos LS, Zanoni KPS, Iha NYM. Photoreversible molecular motion of stpyCN coordinated to fac-[RE'(CO) IND. 3'(NN)]+ complexes [Internet]. Journal of Physical Chemistry A. 2018 ; 122 6071-6080.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1021/acs.jpca.8b02630
Trabalho de evento-resumo
Molecular orbital analysis of the halogen dependence of nuclear magnetic shielding in 'PX IND. 3' and 'POX IND. 3' (X = F, Cl, Br, I) (2017)
Reginato, Marcelo Mota; Ducati, Lucas Colucci
Source: Resumos. Conference titles: Simpósio Brasileiro de Química Teórica/SBQT. Unidade: IQ
Assunto: RESSONÂNCIA MAGNÉTICA NUCLEAR
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ABNT
REGINATO, Marcelo Mota e DUCATI, Lucas Colucci. Molecular orbital analysis of the halogen dependence of nuclear magnetic shielding in 'PX IND. 3' and 'POX IND. 3' (X = F, Cl, Br, I). 2017, Anais.. São Paulo: IF/USP, 2017. . Acesso em: 16 nov. 2024.
APA
Reginato, M. M., & Ducati, L. C. (2017). Molecular orbital analysis of the halogen dependence of nuclear magnetic shielding in 'PX IND. 3' and 'POX IND. 3' (X = F, Cl, Br, I). In Resumos. São Paulo: IF/USP.
NLM
Reginato MM, Ducati LC. Molecular orbital analysis of the halogen dependence of nuclear magnetic shielding in 'PX IND. 3' and 'POX IND. 3' (X = F, Cl, Br, I). Resumos. 2017 ;[citado 2024 nov. 16 ]
Vancouver
Reginato MM, Ducati LC. Molecular orbital analysis of the halogen dependence of nuclear magnetic shielding in 'PX IND. 3' and 'POX IND. 3' (X = F, Cl, Br, I). Resumos. 2017 ;[citado 2024 nov. 16 ]
Artigo de periodico
The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest (2017)
Viesser, Renan V; Ducati, Lucas Colucci ; Tormena, Cláudio F; Autschbach, Jochen
Source: Chemical Science. Unidade: IQ
Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, ORBITAL MOLECULAR
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ABNT
VIESSER, Renan V et al. The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest. Chemical Science, v. 8, n. 9, p. 6570-6576, 2017Tradução . . Disponível em: https://doi.org/10.1039/c7sc02163a. Acesso em: 16 nov. 2024.
APA
Viesser, R. V., Ducati, L. C., Tormena, C. F., & Autschbach, J. (2017). The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest. Chemical Science, 8( 9), 6570-6576. doi:10.1039/c7sc02163a
NLM
Viesser RV, Ducati LC, Tormena CF, Autschbach J. The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest [Internet]. Chemical Science. 2017 ; 8( 9): 6570-6576.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1039/c7sc02163a
Vancouver
Viesser RV, Ducati LC, Tormena CF, Autschbach J. The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest [Internet]. Chemical Science. 2017 ; 8( 9): 6570-6576.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1039/c7sc02163a
Trabalho de evento-resumo
NMR J-coupling constants of Tl−Pt bonded metal complexes in aqueous solution: ab initio molecular dynamics and localized orbital analysis (2017)
Ducati, Lucas Colucci ; Marchenko, Alex; Autshcbach, Jochen
Source: Resumos. Conference titles: Simpósio Brasileiro de Química Teórica/SBQT. Unidade: IQ
Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, SOLUÇÕES AQUOSAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
DUCATI, Lucas Colucci e MARCHENKO, Alex e AUTSHCBACH, Jochen. NMR J-coupling constants of Tl−Pt bonded metal complexes in aqueous solution: ab initio molecular dynamics and localized orbital analysis. 2017, Anais.. São Paulo: IF/USP, 2017. . Acesso em: 16 nov. 2024.
APA
Ducati, L. C., Marchenko, A., & Autshcbach, J. (2017). NMR J-coupling constants of Tl−Pt bonded metal complexes in aqueous solution: ab initio molecular dynamics and localized orbital analysis. In Resumos. São Paulo: IF/USP.
NLM
Ducati LC, Marchenko A, Autshcbach J. NMR J-coupling constants of Tl−Pt bonded metal complexes in aqueous solution: ab initio molecular dynamics and localized orbital analysis. Resumos. 2017 ;[citado 2024 nov. 16 ]
Vancouver
Ducati LC, Marchenko A, Autshcbach J. NMR J-coupling constants of Tl−Pt bonded metal complexes in aqueous solution: ab initio molecular dynamics and localized orbital analysis. Resumos. 2017 ;[citado 2024 nov. 16 ]
Trabalho de evento-resumo
Density functional calibration for indirect spin-spin coupling constant calculations (2017)
Teixeira, Luiz Felipe; Ducati, Lucas Colucci
Source: Resumos. Conference titles: Simpósio Brasileiro de Química Teórica/SBQT. Unidade: IQ
Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, SPIN
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
TEIXEIRA, Luiz Felipe e DUCATI, Lucas Colucci. Density functional calibration for indirect spin-spin coupling constant calculations. 2017, Anais.. São Paulo: IF/USP, 2017. . Acesso em: 16 nov. 2024.
APA
Teixeira, L. F., & Ducati, L. C. (2017). Density functional calibration for indirect spin-spin coupling constant calculations. In Resumos. São Paulo: IF/USP.
NLM
Teixeira LF, Ducati LC. Density functional calibration for indirect spin-spin coupling constant calculations. Resumos. 2017 ;[citado 2024 nov. 16 ]
Vancouver
Teixeira LF, Ducati LC. Density functional calibration for indirect spin-spin coupling constant calculations. Resumos. 2017 ;[citado 2024 nov. 16 ]

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