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Artigo de periodico
Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol (2024)
Lima, Igo T; Gomes, Ramon F C; Paura, Edson N C; Provasi, Patricio Frederico ; Gester, Rodrigo do Monte ; Cunha, Antonio Rodrigues da
Fonte: Journal of Molecular Modeling. Unidade: IF
Assunto: TERMOQUÍMICA
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ABNT
LIMA, Igo T et al. Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol. Journal of Molecular Modeling, v. 30, 2024Tradução . . Disponível em: https://doi.org/10.1007/s00894-024-06108-7. Acesso em: 09 nov. 2025.
APA
Lima, I. T., Gomes, R. F. C., Paura, E. N. C., Provasi, P. F., Gester, R. do M., & Cunha, A. R. da. (2024). Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol. Journal of Molecular Modeling, 30. doi:10.1007/s00894-024-06108-7
NLM
Lima IT, Gomes RFC, Paura ENC, Provasi PF, Gester R do M, Cunha AR da. Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol [Internet]. Journal of Molecular Modeling. 2024 ; 30[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-024-06108-7
Vancouver
Lima IT, Gomes RFC, Paura ENC, Provasi PF, Gester R do M, Cunha AR da. Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol [Internet]. Journal of Molecular Modeling. 2024 ; 30[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-024-06108-7
Artigo de periodico
Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease (2024)
Sousa, Daniel da Silva de ; Silva, Aldineia Pereira da ; Chiari, Laise Pellegrini Alencar ; Angelo, Rafaela M. de; Sousa, Alexsandro G. de; Honorio, Kathia Maria ; Silva, Alberico Borges Ferreira da
Fonte: Journal of Molecular Modeling. Unidades: EACH, IQSC
Assuntos: DOENÇA DE ALZHEIMER, ANTAGONISTAS
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ABNT
SOUSA, Daniel da Silva de et al. Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease. Journal of Molecular Modeling, v. 30, p. 350, 2024Tradução . . Disponível em: https://doi.org/10.1007/s00894-024-06134-5. Acesso em: 09 nov. 2025.
APA
Sousa, D. da S. de, Silva, A. P. da, Chiari, L. P. A., Angelo, R. M. de, Sousa, A. G. de, Honorio, K. M., & Silva, A. B. F. da. (2024). Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease. Journal of Molecular Modeling, 30, 350. doi:10.1007/s00894-024-06134-5
NLM
Sousa D da S de, Silva AP da, Chiari LPA, Angelo RM de, Sousa AG de, Honorio KM, Silva ABF da. Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease [Internet]. Journal of Molecular Modeling. 2024 ;30 350.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-024-06134-5
Vancouver
Sousa D da S de, Silva AP da, Chiari LPA, Angelo RM de, Sousa AG de, Honorio KM, Silva ABF da. Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease [Internet]. Journal of Molecular Modeling. 2024 ;30 350.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-024-06134-5
Artigo de periodico
Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects (2024)
Alves, Erick Henrique de Souza ; Oliveira, Daniel Arley Santos ; Braga, Ataualpa Albert Carmo
Fonte: Journal of Molecular Modeling. Unidade: IQ
Assuntos: PALÁDIO, SÍNTESE ORGÂNICA
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ALVES, Erick Henrique de Souza e OLIVEIRA, Daniel Arley Santos e BRAGA, Ataualpa Albert Carmo. Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects. Journal of Molecular Modeling, v. 30, p. 1-11 art. 152, 2024Tradução . . Disponível em: https://dx.doi.org/10.1007/s00894-024-05930-3. Acesso em: 09 nov. 2025.
APA
Alves, E. H. de S., Oliveira, D. A. S., & Braga, A. A. C. (2024). Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects. Journal of Molecular Modeling, 30, 1-11 art. 152. doi:10.1007/s00894-024-05930-3
NLM
Alves EH de S, Oliveira DAS, Braga AAC. Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects [Internet]. Journal of Molecular Modeling. 2024 ; 30 1-11 art. 152.[citado 2025 nov. 09 ] Available from: https://dx.doi.org/10.1007/s00894-024-05930-3
Vancouver
Alves EH de S, Oliveira DAS, Braga AAC. Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects [Internet]. Journal of Molecular Modeling. 2024 ; 30 1-11 art. 152.[citado 2025 nov. 09 ] Available from: https://dx.doi.org/10.1007/s00894-024-05930-3
Artigo de periodico
Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations (2023)
Borges, Rosivaldo S; Aguiar, Christiane p; Oliveira, Nicole l; Amaral, Israel N A; Vale, Joyce K. L; Cheves Neto, Antonio M J; Queiroz, Aureikson N; Silva, Alberico Borges Ferreira da
Fonte: Journal of Molecular Modeling. Unidade: IQSC
Assuntos: FLAVONOIDES, POLIFENÓIS
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ABNT
BORGES, Rosivaldo S et al. Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations. Journal of Molecular Modeling, v. 29, p. 232, 2023Tradução . . Disponível em: https://doi.org/10.1007/s00894-023-05602-8. Acesso em: 09 nov. 2025.
APA
Borges, R. S., Aguiar, C. p, Oliveira, N. l, Amaral, I. N. A., Vale, J. K. L., Cheves Neto, A. M. J., et al. (2023). Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations. Journal of Molecular Modeling, 29, 232. doi:10.1007/s00894-023-05602-8
NLM
Borges RS, Aguiar C p, Oliveira N l, Amaral INA, Vale JKL, Cheves Neto AMJ, Queiroz AN, Silva ABF da. Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations [Internet]. Journal of Molecular Modeling. 2023 ;29 232.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-023-05602-8
Vancouver
Borges RS, Aguiar C p, Oliveira N l, Amaral INA, Vale JKL, Cheves Neto AMJ, Queiroz AN, Silva ABF da. Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations [Internet]. Journal of Molecular Modeling. 2023 ;29 232.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-023-05602-8
Artigo de periodico
A PLS study on the psychotropic activity for a series of cannabinoid compounds (2023)
Chiari, Laise Pellegrini Alencar ; Silva, Aldineia Pereira da ; Honorio, Kathia Maria ; Silva, Alberico Borges Ferreira da
Fonte: Journal of Molecular Modeling. Unidades: EACH, IQSC
Assuntos: FÁRMACOS PSICOTRÓPICOS, CANABINOIDES, RECEPTORES, PROTEÍNAS, RELAÇÕES QUANTITATIVAS ENTRE ESTRUTURA QUÍMICA E ATIVIDADE BIOLÓGICA
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ABNT
CHIARI, Laise Pellegrini Alencar et al. A PLS study on the psychotropic activity for a series of cannabinoid compounds. Journal of Molecular Modeling, v. 29, 2023Tradução . . Disponível em: https://doi.org/10.1007/s00894-023-05443-5. Acesso em: 09 nov. 2025.
APA
Chiari, L. P. A., Silva, A. P. da, Honorio, K. M., & Silva, A. B. F. da. (2023). A PLS study on the psychotropic activity for a series of cannabinoid compounds. Journal of Molecular Modeling, 29. doi:10.1007/s00894-023-05443-5
NLM
Chiari LPA, Silva AP da, Honorio KM, Silva ABF da. A PLS study on the psychotropic activity for a series of cannabinoid compounds [Internet]. Journal of Molecular Modeling. 2023 ; 29[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-023-05443-5
Vancouver
Chiari LPA, Silva AP da, Honorio KM, Silva ABF da. A PLS study on the psychotropic activity for a series of cannabinoid compounds [Internet]. Journal of Molecular Modeling. 2023 ; 29[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-023-05443-5
Artigo de periodico
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment (2022)
Vichietti, Rafael M.; Spada, Rene F. K.; Machado, Francisco B. C.; Haiduke, Roberto Luiz Andrade
Fonte: Journal of Molecular Modeling. Unidade: IQSC
Assuntos: ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA, HIDROGÊNIO
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ABNT
VICHIETTI, Rafael M. et al. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment. Journal of Molecular Modeling, v. 28, p. 229, 2022Tradução . . Disponível em: https://doi.org/10.1007/s00894-022-05207-7. Acesso em: 09 nov. 2025.
APA
Vichietti, R. M., Spada, R. F. K., Machado, F. B. C., & Haiduke, R. L. A. (2022). Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment. Journal of Molecular Modeling, 28, 229. doi:10.1007/s00894-022-05207-7
NLM
Vichietti RM, Spada RFK, Machado FBC, Haiduke RLA. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment [Internet]. Journal of Molecular Modeling. 2022 ;28 229.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-022-05207-7
Vancouver
Vichietti RM, Spada RFK, Machado FBC, Haiduke RLA. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment [Internet]. Journal of Molecular Modeling. 2022 ;28 229.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-022-05207-7
Artigo de periodico
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach (2022)
Lima, Lucas Welington de ; Morais, Sara Figueirêdo de Alcântara ; Braga, Ataualpa Albert Carmo
Fonte: Journal of Molecular Modeling. Unidade: IQ
Assuntos: CATALISADORES, ZINCO
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ABNT
LIMA, Lucas Welington de e MORAIS, Sara Figueirêdo de Alcântara e BRAGA, Ataualpa Albert Carmo. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach. Journal of Molecular Modeling, v. 28, p. 1-13 art. 314, 2022Tradução . . Disponível em: https://doi.org/10.21203/rs.3.rs-1713986/v1. Acesso em: 09 nov. 2025.
APA
Lima, L. W. de, Morais, S. F. de A., & Braga, A. A. C. (2022). Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach. Journal of Molecular Modeling, 28, 1-13 art. 314. doi:10.21203/rs.3.rs-1713986/v1
NLM
Lima LW de, Morais SF de A, Braga AAC. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach [Internet]. Journal of Molecular Modeling. 2022 ; 28 1-13 art. 314.[citado 2025 nov. 09 ] Available from: https://doi.org/10.21203/rs.3.rs-1713986/v1
Vancouver
Lima LW de, Morais SF de A, Braga AAC. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach [Internet]. Journal of Molecular Modeling. 2022 ; 28 1-13 art. 314.[citado 2025 nov. 09 ] Available from: https://doi.org/10.21203/rs.3.rs-1713986/v1
Artigo de periodico
Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 (2021)
Pelegrini, Marina; Galembeck, Sérgio Emanuel
Fonte: Journal of Molecular Modeling. Unidade: FFCLRP
Assuntos: MONÓXIDO DE CARBONO, LIGANTES, QUÍMICA QUÂNTICA, ORBITAL MOLECULAR
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ABNT
PELEGRINI, Marina e GALEMBECK, Sérgio Emanuel. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3. Journal of Molecular Modeling, v. 27, n. 5, 2021Tradução . . Disponível em: https://doi.org/10.1007/s00894-021-04744-x. Acesso em: 09 nov. 2025.
APA
Pelegrini, M., & Galembeck, S. E. (2021). Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3. Journal of Molecular Modeling, 27( 5). doi:10.1007/s00894-021-04744-x
NLM
Pelegrini M, Galembeck SE. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 [Internet]. Journal of Molecular Modeling. 2021 ; 27( 5):[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-021-04744-x
Vancouver
Pelegrini M, Galembeck SE. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 [Internet]. Journal of Molecular Modeling. 2021 ; 27( 5):[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-021-04744-x
Trabalho de evento-anais periodico
Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations (2021)
Brito, B. G. A.; Verde, E. L.; Hai, Guo-Qiang ; Cândido, L.
Fonte: Journal of Molecular Modeling. Nome do evento: Symposium on Electronic Structure and Molecular Dynamics - SeedMol. Unidade: IFSC
Assuntos: LÍTIO, MÉTODO DE MONTE CARLO, MODELOS MATEMÁTICOS
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ABNT
BRITO, B. G. A. et al. Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations. Journal of Molecular Modeling. Heidelberg: Instituto de Física de São Carlos, Universidade de São Paulo. Disponível em: https://doi.org/10.1007/s00894-021-04810-4. Acesso em: 09 nov. 2025. , 2021
APA
Brito, B. G. A., Verde, E. L., Hai, G. -Q., & Cândido, L. (2021). Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations. Journal of Molecular Modeling. Heidelberg: Instituto de Física de São Carlos, Universidade de São Paulo. doi:10.1007/s00894-021-04810-4
NLM
Brito BGA, Verde EL, Hai G-Q, Cândido L. Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations [Internet]. Journal of Molecular Modeling. 2021 ; 27( 7): 207-1-207-7.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-021-04810-4
Vancouver
Brito BGA, Verde EL, Hai G-Q, Cândido L. Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations [Internet]. Journal of Molecular Modeling. 2021 ; 27( 7): 207-1-207-7.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1007/s00894-021-04810-4

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