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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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] 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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] 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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ABNT
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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] 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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] Available from: https://dx.doi.org/10.1039/D4OB00049H
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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] Available from: https://doi.org/10.1021/acs.inorgchem.2c03976
Artigo de periodico
Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations (2023)
Obeid, Guilherme ; Moraes, Gustavo O; Penna, Tatiana Casselli ; Schenberg, Leonardo Araujo; Ducati, Lucas Colucci ; Correra, Thiago Carita
Unidade: IQ
Subjects: ESPECTROFOTOMETRIA, HERBICIDAS
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ABNT
OBEID, Guilherme et al. Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations. v. 158, p. 1-13 art. 054306, 2023Tradução . . Disponível em: https://doi.org/10.1063/5.0134003. Acesso em: 12 ago. 2024.
APA
Obeid, G., Moraes, G. O., Penna, T. C., Schenberg, L. A., Ducati, L. C., & Correra, T. C. (2023). Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations, 158, 1-13 art. 054306. doi:10.1063/5.0134003
NLM
Obeid G, Moraes GO, Penna TC, Schenberg LA, Ducati LC, Correra TC. Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations [Internet]. 2023 ; 158 1-13 art. 054306.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1063/5.0134003
Vancouver
Obeid G, Moraes GO, Penna TC, Schenberg LA, Ducati LC, Correra TC. Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations [Internet]. 2023 ; 158 1-13 art. 054306.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1063/5.0134003
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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] Available from: https://doi.org/10.1002/poc.4518
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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] Available from: https://doi.org/10.1021/acs.inorgchem.2c02084
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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] 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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] 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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] Available from: https://doi.org/10.1039/D0CP05849A
Artigo de periodico
Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO (2020)
Oliveira, Andre F. Rodrigues ; Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Correra, Thiago Carita
Source: Theoretical Chemistry Accounts. Unidade: IQ
Subjects: INTERAÇÃO QUÍMICA, MOLÉCULA
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ABNT
OLIVEIRA, Andre F. Rodrigues et al. Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO. Theoretical Chemistry Accounts, v. 139, p. 1-9 art. 130, 2020Tradução . . Disponível em: https://doi.org/10.1007/s00214-020-02643-7. Acesso em: 12 ago. 2024.
APA
Oliveira, A. F. R., Batista, P. R., Ducati, L. C., & Correra, T. C. (2020). Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO. Theoretical Chemistry Accounts, 139, 1-9 art. 130. doi:10.1007/s00214-020-02643-7
NLM
Oliveira AFR, Batista PR, Ducati LC, Correra TC. Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO [Internet]. Theoretical Chemistry Accounts. 2020 ; 139 1-9 art. 130.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1007/s00214-020-02643-7
Vancouver
Oliveira AFR, Batista PR, Ducati LC, Correra TC. Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO [Internet]. Theoretical Chemistry Accounts. 2020 ; 139 1-9 art. 130.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1007/s00214-020-02643-7
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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] Available from: https://doi.org/10.1021/acs.jctc.8b00807
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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] Available from: https://doi.org/10.1021/acs.inorgchem.7b02702
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: 12 ago. 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 ago. 12 ] 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 ago. 12 ] Available from: https://doi.org/10.1021/jacs.7b05689
Artigo de periodico
NMR J-Coupling constants of Tl–Pt bonded metal complexes in aqueous solution: ab Initio molecular dynamics and localized orbital analysis (2016)
Ducati, Lucas Colucci ; Marchenko, Alex; Autschbach, Jochen
Source: Inorganic Chemistry. Unidade: IQ
Subjects: PROPRIEDADES DOS MATERIAIS, SOLVENTE
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
DUCATI, Lucas Colucci e MARCHENKO, Alex e AUTSCHBACH, Jochen. NMR J-Coupling constants of Tl–Pt bonded metal complexes in aqueous solution: ab Initio molecular dynamics and localized orbital analysis. Inorganic Chemistry, v. 55, p. 1211-1223, 2016Tradução . . Disponível em: https://doi.org/10.1021/acs.inorgchem.6b02180. Acesso em: 12 ago. 2024.
APA
Ducati, L. C., Marchenko, A., & Autschbach, J. (2016). NMR J-Coupling constants of Tl–Pt bonded metal complexes in aqueous solution: ab Initio molecular dynamics and localized orbital analysis. Inorganic Chemistry, 55, 1211-1223. doi:10.1021/acs.inorgchem.6b02180
NLM
Ducati LC, Marchenko A, Autschbach J. NMR J-Coupling constants of Tl–Pt bonded metal complexes in aqueous solution: ab Initio molecular dynamics and localized orbital analysis [Internet]. Inorganic Chemistry. 2016 ; 55 1211-1223.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1021/acs.inorgchem.6b02180
Vancouver
Ducati LC, Marchenko A, Autschbach J. NMR J-Coupling constants of Tl–Pt bonded metal complexes in aqueous solution: ab Initio molecular dynamics and localized orbital analysis [Internet]. Inorganic Chemistry. 2016 ; 55 1211-1223.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1021/acs.inorgchem.6b02180
Artigo de periodico
Conformational analysis and electronic interactions of some 4 '-substituted-2-ethylthio-phenylacetates (2015)
Rodrigues, Daniel Nopper Silva ; Ducati, Lucas Colucci ; Dal Colle, Maurizio
Source: Journal of Physical Chemistry A. Unidade: IQ
Subjects: ESPECTROSCOPIA, FÍSICO-QUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
RODRIGUES, Daniel Nopper Silva e DUCATI, Lucas Colucci e DAL COLLE, Maurizio. Conformational analysis and electronic interactions of some 4 '-substituted-2-ethylthio-phenylacetates. Journal of Physical Chemistry A, v. 119, n. 16, p. 3823-3832, 2015Tradução . . Disponível em: https://doi.org/10.1021/acs.jpca.5b01531. Acesso em: 12 ago. 2024.
APA
Rodrigues, D. N. S., Ducati, L. C., & Dal Colle, M. (2015). Conformational analysis and electronic interactions of some 4 '-substituted-2-ethylthio-phenylacetates. Journal of Physical Chemistry A, 119( 16), 3823-3832. doi:10.1021/acs.jpca.5b01531
NLM
Rodrigues DNS, Ducati LC, Dal Colle M. Conformational analysis and electronic interactions of some 4 '-substituted-2-ethylthio-phenylacetates [Internet]. Journal of Physical Chemistry A. 2015 ; 119( 16): 3823-3832.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1021/acs.jpca.5b01531
Vancouver
Rodrigues DNS, Ducati LC, Dal Colle M. Conformational analysis and electronic interactions of some 4 '-substituted-2-ethylthio-phenylacetates [Internet]. Journal of Physical Chemistry A. 2015 ; 119( 16): 3823-3832.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1021/acs.jpca.5b01531
Artigo de periodico
A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories (2014)
Pereira, Douglas Henrique; Ducati, Lucas Colucci ; Rittner, Roberto; Custódio, Rogério
Source: Journal of Molecular Modeling. Unidade: IQ
Assunto: COMPOSTOS ORGÂNICOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PEREIRA, Douglas Henrique et al. A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories. Journal of Molecular Modeling, v. 20, p. 1-14 : + Supplementary materials ( S1-S67), 2014Tradução . . Disponível em: https://doi.org/10.1007/s00894-014-2199-3. Acesso em: 12 ago. 2024.
APA
Pereira, D. H., Ducati, L. C., Rittner, R., & Custódio, R. (2014). A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories. Journal of Molecular Modeling, 20, 1-14 : + Supplementary materials ( S1-S67). doi:10.1007/s00894-014-2199-3
NLM
Pereira DH, Ducati LC, Rittner R, Custódio R. A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories [Internet]. Journal of Molecular Modeling. 2014 ; 20 1-14 : + Supplementary materials ( S1-S67).[citado 2024 ago. 12 ] Available from: https://doi.org/10.1007/s00894-014-2199-3
Vancouver
Pereira DH, Ducati LC, Rittner R, Custódio R. A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories [Internet]. Journal of Molecular Modeling. 2014 ; 20 1-14 : + Supplementary materials ( S1-S67).[citado 2024 ago. 12 ] Available from: https://doi.org/10.1007/s00894-014-2199-3
Artigo de periodico
Conformational analysis and intramolecular interactions of L-proline methyl ester and its N-acetylated derivative through spectroscopic and theoretical studies (2014)
Braga, Carolyne B; Ducati, Lucas Colucci ; Tormena, Cláudio Francisco; Rittner, Roberto
Source: Journal of Physical Chemistry A. Unidade: IQ
Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, AMINOÁCIDOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
BRAGA, Carolyne B et al. Conformational analysis and intramolecular interactions of L-proline methyl ester and its N-acetylated derivative through spectroscopic and theoretical studies. Journal of Physical Chemistry A, v. 118, p. 1748-1758, 2014Tradução . . Disponível em: https://doi.org/10.1021/jp5007632. Acesso em: 12 ago. 2024.
APA
Braga, C. B., Ducati, L. C., Tormena, C. F., & Rittner, R. (2014). Conformational analysis and intramolecular interactions of L-proline methyl ester and its N-acetylated derivative through spectroscopic and theoretical studies. Journal of Physical Chemistry A, 118, 1748-1758. doi:10.1021/jp5007632
NLM
Braga CB, Ducati LC, Tormena CF, Rittner R. Conformational analysis and intramolecular interactions of L-proline methyl ester and its N-acetylated derivative through spectroscopic and theoretical studies [Internet]. Journal of Physical Chemistry A. 2014 ; 118 1748-1758.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1021/jp5007632
Vancouver
Braga CB, Ducati LC, Tormena CF, Rittner R. Conformational analysis and intramolecular interactions of L-proline methyl ester and its N-acetylated derivative through spectroscopic and theoretical studies [Internet]. Journal of Physical Chemistry A. 2014 ; 118 1748-1758.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1021/jp5007632
Artigo de periodico
Synthesis and diels-alder reactions of a benzo[5]radialene derivative (2014)
Richthofen, Andreas Albert Von; Marzorati, Liliana ; Ducati, Lucas Colucci ; Di Vitta, Cláudio
Source: Organic Letters. Unidade: IQ
Subjects: QUÍMICA ORGÂNICA, REAÇÕES ORGÂNICAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
RICHTHOFEN, Andreas Albert Von et al. Synthesis and diels-alder reactions of a benzo[5]radialene derivative. Organic Letters, v. 16, n. 15, p. 4020-4023, 2014Tradução . . Disponível em: https://doi.org/10.1021/ol5018432. Acesso em: 12 ago. 2024.
APA
Richthofen, A. A. V., Marzorati, L., Ducati, L. C., & Di Vitta, C. (2014). Synthesis and diels-alder reactions of a benzo[5]radialene derivative. Organic Letters, 16( 15), 4020-4023. doi:10.1021/ol5018432
NLM
Richthofen AAV, Marzorati L, Ducati LC, Di Vitta C. Synthesis and diels-alder reactions of a benzo[5]radialene derivative [Internet]. Organic Letters. 2014 ; 16( 15): 4020-4023.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1021/ol5018432
Vancouver
Richthofen AAV, Marzorati L, Ducati LC, Di Vitta C. Synthesis and diels-alder reactions of a benzo[5]radialene derivative [Internet]. Organic Letters. 2014 ; 16( 15): 4020-4023.[citado 2024 ago. 12 ] Available from: https://doi.org/10.1021/ol5018432

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