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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: 10 set. 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 set. 10 ] 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 set. 10 ] Available from: https://dx.doi.org/10.1063/5.0196853
Artigo de periodico
Ternary Complexes of BiI3/CuI and SbI3/CuI with Tetrahydrothiophene (2024)
Ballenger, James H; Giunta, Katherine S; Carlson, Ruby; Nicholas, Aaron D ; Ducati, Lucas Colucci ; Brito, Marcos Otavio Oliveira de; Zeller, Matthias ; Pike, Robert D
Source: Inorganic Chemistry. Unidade: IQ
Subjects: ESTRUTURA QUÍMICA, LIGANTES
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ABNT
BALLENGER, James H et al. Ternary Complexes of BiI3/CuI and SbI3/CuI with Tetrahydrothiophene. Inorganic Chemistry, v. 63, n. 25, p. 11688–11699, 2024Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.inorgchem.4c01147. Acesso em: 10 set. 2024.
APA
Ballenger, J. H., Giunta, K. S., Carlson, R., Nicholas, A. D., Ducati, L. C., Brito, M. O. O. de, et al. (2024). Ternary Complexes of BiI3/CuI and SbI3/CuI with Tetrahydrothiophene. Inorganic Chemistry, 63( 25), 11688–11699. doi:10.1021/acs.inorgchem.4c01147
NLM
Ballenger JH, Giunta KS, Carlson R, Nicholas AD, Ducati LC, Brito MOO de, Zeller M, Pike RD. Ternary Complexes of BiI3/CuI and SbI3/CuI with Tetrahydrothiophene [Internet]. Inorganic Chemistry. 2024 ; 63( 25): 11688–11699.[citado 2024 set. 10 ] Available from: https://dx.doi.org/10.1021/acs.inorgchem.4c01147
Vancouver
Ballenger JH, Giunta KS, Carlson R, Nicholas AD, Ducati LC, Brito MOO de, Zeller M, Pike RD. Ternary Complexes of BiI3/CuI and SbI3/CuI with Tetrahydrothiophene [Internet]. Inorganic Chemistry. 2024 ; 63( 25): 11688–11699.[citado 2024 set. 10 ] Available from: https://dx.doi.org/10.1021/acs.inorgchem.4c01147
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: 10 set. 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 set. 10 ] 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 set. 10 ] Available from: https://dx.doi.org/10.1021/acs.inorgchem.3c03878
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: 10 set. 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 set. 10 ] 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 set. 10 ] Available from: https://dx.doi.org/10.1039/D4OB00049H
Artigo de periodico
Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives (2023)
Abdullayev, Yusif ; Karimova, Nazani; Schenberg, Leonardo Araujo; Ducati, Lucas Colucci ; Autschbach, Jochen
Source: Physical Chemistry Chemical Physics. Unidade: IQ
Subjects: LÍQUIDOS IÔNICOS, DIÓXIDO DE CARBONO
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ABNT
ABDULLAYEV, Yusif et al. Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives. Physical Chemistry Chemical Physics, v. 25, p. 8624–8630, 2023Tradução . . Disponível em: https://doi.org/10.1039/d2cp05877d. Acesso em: 10 set. 2024.
APA
Abdullayev, Y., Karimova, N., Schenberg, L. A., Ducati, L. C., & Autschbach, J. (2023). Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives. Physical Chemistry Chemical Physics, 25, 8624–8630. doi:10.1039/d2cp05877d
NLM
Abdullayev Y, Karimova N, Schenberg LA, Ducati LC, Autschbach J. Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives [Internet]. Physical Chemistry Chemical Physics. 2023 ; 25 8624–8630.[citado 2024 set. 10 ] Available from: https://doi.org/10.1039/d2cp05877d
Vancouver
Abdullayev Y, Karimova N, Schenberg LA, Ducati LC, Autschbach J. Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives [Internet]. Physical Chemistry Chemical Physics. 2023 ; 25 8624–8630.[citado 2024 set. 10 ] Available from: https://doi.org/10.1039/d2cp05877d
Artigo de periodico
Americium oxalate: an experimental and computational investigation of metal–ligand Bonding (2023)
Arteaga, Ana ; Nicholas, Aaron D ; Ducati, Lucas Colucci ; Autschbach, Jochen ; Surbella III, Robert G
Source: Inorganic Chemistry. Unidade: IQ
Subjects: LUMINESCÊNCIA, METAIS
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ABNT
ARTEAGA, Ana et al. Americium oxalate: an experimental and computational investigation of metal–ligand Bonding. Inorganic Chemistry, v. 62, p. 4814−4822, 2023Tradução . . Disponível em: https://doi.org/10.1021/acs.inorgchem.2c03976. Acesso em: 10 set. 2024.
APA
Arteaga, A., Nicholas, A. D., Ducati, L. C., Autschbach, J., & Surbella III, R. G. (2023). Americium oxalate: an experimental and computational investigation of metal–ligand Bonding. Inorganic Chemistry, 62, 4814−4822. doi:10.1021/acs.inorgchem.2c03976
NLM
Arteaga A, Nicholas AD, Ducati LC, Autschbach J, Surbella III RG. Americium oxalate: an experimental and computational investigation of metal–ligand Bonding [Internet]. Inorganic Chemistry. 2023 ; 62 4814−4822.[citado 2024 set. 10 ] Available from: https://doi.org/10.1021/acs.inorgchem.2c03976
Vancouver
Arteaga A, Nicholas AD, Ducati LC, Autschbach J, Surbella III RG. Americium oxalate: an experimental and computational investigation of metal–ligand Bonding [Internet]. Inorganic Chemistry. 2023 ; 62 4814−4822.[citado 2024 set. 10 ] Available from: https://doi.org/10.1021/acs.inorgchem.2c03976
Artigo de periodico
Insight into the structural and emissive behavior of a 3-Dimensional americium(III) Formate coordination polymer (2023)
Nicholas, Aaron D ; Arteaga, Ana ; Ducati, Lucas Colucci ; Buck, Edgar C; Autschbach, Jochen ; Surbella III, Robert G
Source: Chemistry A Europeam Journal. Unidade: IQ
Subjects: HIDRÓLISE, ESPECTROSCOPIA INFRAVERMELHA
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ABNT
NICHOLAS, Aaron D et al. Insight into the structural and emissive behavior of a 3-Dimensional americium(III) Formate coordination polymer. Chemistry A Europeam Journal, n. 41, p. 1-10, 2023Tradução . . Disponível em: https://dx.doi.org/10.1002/chem.202300077. Acesso em: 10 set. 2024.
APA
Nicholas, A. D., Arteaga, A., Ducati, L. C., Buck, E. C., Autschbach, J., & Surbella III, R. G. (2023). Insight into the structural and emissive behavior of a 3-Dimensional americium(III) Formate coordination polymer. Chemistry A Europeam Journal, ( 41), 1-10. doi:10.1002/chem.202300077
NLM
Nicholas AD, Arteaga A, Ducati LC, Buck EC, Autschbach J, Surbella III RG. Insight into the structural and emissive behavior of a 3-Dimensional americium(III) Formate coordination polymer [Internet]. Chemistry A Europeam Journal. 2023 ;( 41): 1-10.[citado 2024 set. 10 ] Available from: https://dx.doi.org/10.1002/chem.202300077
Vancouver
Nicholas AD, Arteaga A, Ducati LC, Buck EC, Autschbach J, Surbella III RG. Insight into the structural and emissive behavior of a 3-Dimensional americium(III) Formate coordination polymer [Internet]. Chemistry A Europeam Journal. 2023 ;( 41): 1-10.[citado 2024 set. 10 ] Available from: https://dx.doi.org/10.1002/chem.202300077
Artigo de periodico
Plutonium hybrid materials: a platform to explore assembly and metal−ligand bonding (2022)
Surbella III, Robert G ; Ducati, Lucas Colucci ; Schofield, Mark H ; McNamara, Bruce K; Pellegrini, Kristi L; Corbey, Jordan F ; Schwantes, Jon M ; Autschbach, Jochen ; Cahill, Christopher L
Source: Inorganic Chemistry. Unidade: IQ
Subjects: PLUTÔNIO, REATORES NUCLEARES
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ABNT
SURBELLA III, Robert G et al. Plutonium hybrid materials: a platform to explore assembly and metal−ligand bonding. Inorganic Chemistry, v. 61, n. 45, p. 17963–17971, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.inorgchem.2c02084. Acesso em: 10 set. 2024.
APA
Surbella III, R. G., Ducati, L. C., Schofield, M. H., McNamara, B. K., Pellegrini, K. L., Corbey, J. F., et al. (2022). Plutonium hybrid materials: a platform to explore assembly and metal−ligand bonding. Inorganic Chemistry, 61( 45), 17963–17971. doi:10.1021/acs.inorgchem.2c02084
NLM
Surbella III RG, Ducati LC, Schofield MH, McNamara BK, Pellegrini KL, Corbey JF, Schwantes JM, Autschbach J, Cahill CL. Plutonium hybrid materials: a platform to explore assembly and metal−ligand bonding [Internet]. Inorganic Chemistry. 2022 ; 61( 45): 17963–17971.[citado 2024 set. 10 ] Available from: https://doi.org/10.1021/acs.inorgchem.2c02084
Vancouver
Surbella III RG, Ducati LC, Schofield MH, McNamara BK, Pellegrini KL, Corbey JF, Schwantes JM, Autschbach J, Cahill CL. Plutonium hybrid materials: a platform to explore assembly and metal−ligand bonding [Internet]. Inorganic Chemistry. 2022 ; 61( 45): 17963–17971.[citado 2024 set. 10 ] Available from: https://doi.org/10.1021/acs.inorgchem.2c02084
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: 10 set. 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 set. 10 ] 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 set. 10 ] Available from: https://doi.org/10.1039/D0CP05849A
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: 10 set. 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 set. 10 ] 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 set. 10 ] Available from: https://doi.org/10.1021/acs.jctc.8b00807
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: 10 set. 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 set. 10 ] 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 set. 10 ] Available from: https://doi.org/10.1021/acs.jpca.9b05619
Artigo de periodico
The halogen effect on the 'ANTPOT. 13C' NMR chemical shift in substituted benzenes (2018)
Viesser, Renan V; Ducati, Lucas Colucci ; Tormena, Cláudio Francisco; Autschbach, Jochen
Source: Physical Chemistry Chemical Physics. Unidade: IQ
Subjects: HALOGÊNIOS, BENZENO
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ABNT
VIESSER, Renan V et al. The halogen effect on the 'ANTPOT. 13C' NMR chemical shift in substituted benzenes. Physical Chemistry Chemical Physics, v. 20, n. 16, p. 11247-11259, 2018Tradução . . Disponível em: https://doi.org/10.1039/C8CP01249K. Acesso em: 10 set. 2024.
APA
Viesser, R. V., Ducati, L. C., Tormena, C. F., & Autschbach, J. (2018). The halogen effect on the 'ANTPOT. 13C' NMR chemical shift in substituted benzenes. Physical Chemistry Chemical Physics, 20( 16), 11247-11259. doi:10.1039/C8CP01249K
NLM
Viesser RV, Ducati LC, Tormena CF, Autschbach J. The halogen effect on the 'ANTPOT. 13C' NMR chemical shift in substituted benzenes [Internet]. Physical Chemistry Chemical Physics. 2018 ; 20( 16): 11247-11259.[citado 2024 set. 10 ] Available from: https://doi.org/10.1039/C8CP01249K
Vancouver
Viesser RV, Ducati LC, Tormena CF, Autschbach J. The halogen effect on the 'ANTPOT. 13C' NMR chemical shift in substituted benzenes [Internet]. Physical Chemistry Chemical Physics. 2018 ; 20( 16): 11247-11259.[citado 2024 set. 10 ] Available from: https://doi.org/10.1039/C8CP01249K
Artigo de periodico
Thermochromic uranyl isothiocyanates: influencing charge transfer bands with supramolecular structure (2018)
Surbella, Robert G; Ducati, Lucas Colucci ; Autschbach, Jochen; Deife, Nicholas P; Cahill, Christopher L
Source: Inorganic Chemistry. Unidade: IQ
Subjects: LUMINESCÊNCIA, QUÍMICA INORGÂNICA
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ABNT
SURBELLA, Robert G et al. Thermochromic uranyl isothiocyanates: influencing charge transfer bands with supramolecular structure. Inorganic Chemistry, v. 57, n. 5 , p. 2455–2471, 2018Tradução . . Disponível em: https://doi.org/10.1021/acs.inorgchem.7b02702. Acesso em: 10 set. 2024.
APA
Surbella, R. G., Ducati, L. C., Autschbach, J., Deife, N. P., & Cahill, C. L. (2018). Thermochromic uranyl isothiocyanates: influencing charge transfer bands with supramolecular structure. Inorganic Chemistry, 57( 5 ), 2455–2471. doi:10.1021/acs.inorgchem.7b02702
NLM
Surbella RG, Ducati LC, Autschbach J, Deife NP, Cahill CL. Thermochromic uranyl isothiocyanates: influencing charge transfer bands with supramolecular structure [Internet]. Inorganic Chemistry. 2018 ; 57( 5 ): 2455–2471.[citado 2024 set. 10 ] Available from: https://doi.org/10.1021/acs.inorgchem.7b02702
Vancouver
Surbella RG, Ducati LC, Autschbach J, Deife NP, Cahill CL. Thermochromic uranyl isothiocyanates: influencing charge transfer bands with supramolecular structure [Internet]. Inorganic Chemistry. 2018 ; 57( 5 ): 2455–2471.[citado 2024 set. 10 ] Available from: https://doi.org/10.1021/acs.inorgchem.7b02702
Artigo de periodico
Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding (2018)
Surbella, Robert G; Ducati, Lucas Colucci ; Autschbach, Jochen; Pellegrini, Kristi L; McNamara, Bruce K; Schwantes, Jon M; Cahill, Christopher L
Source: Chemical Communication. Unidade: IQ
Subjects: NITRATOS, CLORO, PLUTÔNIO
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ABNT
SURBELLA, Robert G et al. Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding. Chemical Communication, v. 54, n. 85, p. 12014-12017, 2018Tradução . . Disponível em: https://doi.org/10.1039/c8cc05578e. Acesso em: 10 set. 2024.
APA
Surbella, R. G., Ducati, L. C., Autschbach, J., Pellegrini, K. L., McNamara, B. K., Schwantes, J. M., & Cahill, C. L. (2018). Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding. Chemical Communication, 54( 85), 12014-12017. doi:10.1039/c8cc05578e
NLM
Surbella RG, Ducati LC, Autschbach J, Pellegrini KL, McNamara BK, Schwantes JM, Cahill CL. Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding [Internet]. Chemical Communication. 2018 ; 54( 85): 12014-12017.[citado 2024 set. 10 ] Available from: https://doi.org/10.1039/c8cc05578e
Vancouver
Surbella RG, Ducati LC, Autschbach J, Pellegrini KL, McNamara BK, Schwantes JM, Cahill CL. Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding [Internet]. Chemical Communication. 2018 ; 54( 85): 12014-12017.[citado 2024 set. 10 ] Available from: https://doi.org/10.1039/c8cc05578e
Artigo de periodico
Transuranic hybrid materials: crystallographic and computational metrics of supramolecular assembly (2017)
Surbella, Robert G; Ducati, Lucas Colucci ; Pellegrini, Kristi L; McNamara, Bruce K; Autschbach, Jochen; Schwantes, Jon M; Cahill, Christopher L
Source: Journal of the American Chemical Society. Unidade: IQ
Subjects: CRISTALOGRAFIA, HIDROGÊNIO, HALOGÊNIOS
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ABNT
SURBELLA, Robert G et al. Transuranic hybrid materials: crystallographic and computational metrics of supramolecular assembly. Journal of the American Chemical Society, v. 139, n. 31, p. 10843-10855, 2017Tradução . . Disponível em: https://doi.org/10.1021/jacs.7b05689. Acesso em: 10 set. 2024.
APA
Surbella, R. G., Ducati, L. C., Pellegrini, K. L., McNamara, B. K., Autschbach, J., Schwantes, J. M., & Cahill, C. L. (2017). Transuranic hybrid materials: crystallographic and computational metrics of supramolecular assembly. Journal of the American Chemical Society, 139( 31), 10843-10855. doi:10.1021/jacs.7b05689
NLM
Surbella RG, Ducati LC, Pellegrini KL, McNamara BK, Autschbach J, Schwantes JM, Cahill CL. Transuranic hybrid materials: crystallographic and computational metrics of supramolecular assembly [Internet]. Journal of the American Chemical Society. 2017 ; 139( 31): 10843-10855.[citado 2024 set. 10 ] Available from: https://doi.org/10.1021/jacs.7b05689
Vancouver
Surbella RG, Ducati LC, Pellegrini KL, McNamara BK, Autschbach J, Schwantes JM, Cahill CL. Transuranic hybrid materials: crystallographic and computational metrics of supramolecular assembly [Internet]. Journal of the American Chemical Society. 2017 ; 139( 31): 10843-10855.[citado 2024 set. 10 ] Available from: https://doi.org/10.1021/jacs.7b05689
Artigo de periodico
A new Pu(III) coordination geometry in ('C IND. 5''H IND. 5'NBr)'IND. 2'['PuCl IND. 3'('H IND. 2'O)'IND. 5']·2Cl·'2H IND. 2'O as obtained via supramolecular assembly in aqueous, high chloride media (2017)
Surbella, Robert G; Ducati, Lucas Colucci ; Pellegrini, Kristi L; McNamara, Bruce K; Autschbach, Jochen; Schwantes, Jon M; Cahill, Christopher L
Source: Chemical Communications. Unidade: IQ
Subjects: DIFRAÇÃO POR RAIOS X, QUÍMICA DE COORDENAÇÃO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SURBELLA, Robert G et al. A new Pu(III) coordination geometry in ('C IND. 5''H IND. 5'NBr)'IND. 2'['PuCl IND. 3'('H IND. 2'O)'IND. 5']·2Cl·'2H IND. 2'O as obtained via supramolecular assembly in aqueous, high chloride media. Chemical Communications, v. 53, n. 78, p. 10816-10819, 2017Tradução . . Disponível em: https://doi.org/10.1039/C7CC05988D. Acesso em: 10 set. 2024.
APA
Surbella, R. G., Ducati, L. C., Pellegrini, K. L., McNamara, B. K., Autschbach, J., Schwantes, J. M., & Cahill, C. L. (2017). A new Pu(III) coordination geometry in ('C IND. 5''H IND. 5'NBr)'IND. 2'['PuCl IND. 3'('H IND. 2'O)'IND. 5']·2Cl·'2H IND. 2'O as obtained via supramolecular assembly in aqueous, high chloride media. Chemical Communications, 53( 78), 10816-10819. doi:10.1039/C7CC05988D
NLM
Surbella RG, Ducati LC, Pellegrini KL, McNamara BK, Autschbach J, Schwantes JM, Cahill CL. A new Pu(III) coordination geometry in ('C IND. 5''H IND. 5'NBr)'IND. 2'['PuCl IND. 3'('H IND. 2'O)'IND. 5']·2Cl·'2H IND. 2'O as obtained via supramolecular assembly in aqueous, high chloride media [Internet]. Chemical Communications. 2017 ; 53( 78): 10816-10819.[citado 2024 set. 10 ] Available from: https://doi.org/10.1039/C7CC05988D
Vancouver
Surbella RG, Ducati LC, Pellegrini KL, McNamara BK, Autschbach J, Schwantes JM, Cahill CL. A new Pu(III) coordination geometry in ('C IND. 5''H IND. 5'NBr)'IND. 2'['PuCl IND. 3'('H IND. 2'O)'IND. 5']·2Cl·'2H IND. 2'O as obtained via supramolecular assembly in aqueous, high chloride media [Internet]. Chemical Communications. 2017 ; 53( 78): 10816-10819.[citado 2024 set. 10 ] Available from: https://doi.org/10.1039/C7CC05988D
Artigo de periodico
Engaging the terminal: promoting halogen bonding interactions with uranyl oxo atoms (2017)
Carter, Korey p; Kalaj, Mark; Surbella, Robert G; Ducati, Lucas Colucci ; Autschbach, Jochen; Cahill, Christopher L
Source: Chemistry a European Journal. Unidade: IQ
Subjects: HALOGÊNIOS, ÁTOMOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
CARTER, Korey p et al. Engaging the terminal: promoting halogen bonding interactions with uranyl oxo atoms. Chemistry a European Journal, v. 23, n. 61, p. 15355-15369, 2017Tradução . . Disponível em: https://doi.org/10.1002/chem.201702744. Acesso em: 10 set. 2024.
APA
Carter, K. p, Kalaj, M., Surbella, R. G., Ducati, L. C., Autschbach, J., & Cahill, C. L. (2017). Engaging the terminal: promoting halogen bonding interactions with uranyl oxo atoms. Chemistry a European Journal, 23( 61), 15355-15369. doi:10.1002/chem.201702744
NLM
Carter K p, Kalaj M, Surbella RG, Ducati LC, Autschbach J, Cahill CL. Engaging the terminal: promoting halogen bonding interactions with uranyl oxo atoms [Internet]. Chemistry a European Journal. 2017 ; 23( 61): 15355-15369.[citado 2024 set. 10 ] Available from: https://doi.org/10.1002/chem.201702744
Vancouver
Carter K p, Kalaj M, Surbella RG, Ducati LC, Autschbach J, Cahill CL. Engaging the terminal: promoting halogen bonding interactions with uranyl oxo atoms [Internet]. Chemistry a European Journal. 2017 ; 23( 61): 15355-15369.[citado 2024 set. 10 ] Available from: https://doi.org/10.1002/chem.201702744
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: 10 set. 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 set. 10 ]
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 set. 10 ]
Artigo de periodico
NMR spin-spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal (3)J(HF) coupling (2016)
Viesser, Renan V; Ducati, Lucas Colucci ; Autschbach, Jochen; Tormena, Cláudio Francisco
Source: Physical Chemistry Chemical Physics. Unidade: IQ
Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, CONSTANTES QUÍMICAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
VIESSER, Renan V et al. NMR spin-spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal (3)J(HF) coupling. Physical Chemistry Chemical Physics, v. 18, n. 34, p. 24119-24128, 2016Tradução . . Disponível em: https://doi.org/10.1039/c6cp04853f. Acesso em: 10 set. 2024.
APA
Viesser, R. V., Ducati, L. C., Autschbach, J., & Tormena, C. F. (2016). NMR spin-spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal (3)J(HF) coupling. Physical Chemistry Chemical Physics, 18( 34), 24119-24128. doi:10.1039/c6cp04853f
NLM
Viesser RV, Ducati LC, Autschbach J, Tormena CF. NMR spin-spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal (3)J(HF) coupling [Internet]. Physical Chemistry Chemical Physics. 2016 ; 18( 34): 24119-24128.[citado 2024 set. 10 ] Available from: https://doi.org/10.1039/c6cp04853f
Vancouver
Viesser RV, Ducati LC, Autschbach J, Tormena CF. NMR spin-spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal (3)J(HF) coupling [Internet]. Physical Chemistry Chemical Physics. 2016 ; 18( 34): 24119-24128.[citado 2024 set. 10 ] Available from: https://doi.org/10.1039/c6cp04853f
Trabalho de evento-anais periodico
Computational insight to ['Et IND.2''N''H IND. 2']['H''S''O IND. 4'] ionic liquid catalyzed multisubstituted imidazole synthesis (2016)
Abbasov, Vaqif M; Abdullayev, Yusif A; Ducati, Lucas Colucci ; Talybov, Avtandil H; Autschbach, Jochen
Source: Processes of Petrochemistry and Oil Refining (PPOR). Conference titles: Internacional Mammadaliyev’s Conference. Unidade: IQ
Subjects: LÍQUIDOS IÔNICOS, CATÁLISE
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ABBASOV, Vaqif M et al. Computational insight to ['Et IND.2''N''H IND. 2']['H''S''O IND. 4'] ionic liquid catalyzed multisubstituted imidazole synthesis. Processes of Petrochemistry and Oil Refining (PPOR). Baku: Instituto de Química, Universidade de São Paulo. Disponível em: http://jppor-az.com/jpdf/V.M.Abbasov-Yu.A.Abdullayev-3(2016).PDF. Acesso em: 10 set. 2024. , 2016
APA
Abbasov, V. M., Abdullayev, Y. A., Ducati, L. C., Talybov, A. H., & Autschbach, J. (2016). Computational insight to ['Et IND.2''N''H IND. 2']['H''S''O IND. 4'] ionic liquid catalyzed multisubstituted imidazole synthesis. Processes of Petrochemistry and Oil Refining (PPOR). Baku: Instituto de Química, Universidade de São Paulo. Recuperado de http://jppor-az.com/jpdf/V.M.Abbasov-Yu.A.Abdullayev-3(2016).PDF
NLM
Abbasov VM, Abdullayev YA, Ducati LC, Talybov AH, Autschbach J. Computational insight to ['Et IND.2''N''H IND. 2']['H''S''O IND. 4'] ionic liquid catalyzed multisubstituted imidazole synthesis [Internet]. Processes of Petrochemistry and Oil Refining (PPOR). 2016 ; 17( 3): 169-181.[citado 2024 set. 10 ] Available from: http://jppor-az.com/jpdf/V.M.Abbasov-Yu.A.Abdullayev-3(2016).PDF
Vancouver
Abbasov VM, Abdullayev YA, Ducati LC, Talybov AH, Autschbach J. Computational insight to ['Et IND.2''N''H IND. 2']['H''S''O IND. 4'] ionic liquid catalyzed multisubstituted imidazole synthesis [Internet]. Processes of Petrochemistry and Oil Refining (PPOR). 2016 ; 17( 3): 169-181.[citado 2024 set. 10 ] Available from: http://jppor-az.com/jpdf/V.M.Abbasov-Yu.A.Abdullayev-3(2016).PDF

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