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Artigo de periodico
Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules (2024)
Kiataki, Matheus Bacigalupo ; Varella, Márcio Teixeira do Nascimento ; Coutinho, Kaline Rabelo ; Rabilloud, Franck
Source: Journal of Chemical Theory and Computation. Unidade: IF
Subjects: ELÉTRONS, MOLÉCULA, MASSA
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ABNT
KIATAKI, Matheus Bacigalupo et al. Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules. Journal of Chemical Theory and Computation, v. 20, n. 11, p. 4385-4950, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.4c00256. Acesso em: 17 nov. 2025.
APA
Kiataki, M. B., Varella, M. T. do N., Coutinho, K. R., & Rabilloud, F. (2024). Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules. Journal of Chemical Theory and Computation, 20( 11), 4385-4950. doi:10.1021/acs.jctc.4c00256
NLM
Kiataki MB, Varella MT do N, Coutinho KR, Rabilloud F. Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules [Internet]. Journal of Chemical Theory and Computation. 2024 ; 20( 11): 4385-4950.[citado 2025 nov. 17 ] Available from: https://doi.org/10.1021/acs.jctc.4c00256
Vancouver
Kiataki MB, Varella MT do N, Coutinho KR, Rabilloud F. Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules [Internet]. Journal of Chemical Theory and Computation. 2024 ; 20( 11): 4385-4950.[citado 2025 nov. 17 ] Available from: https://doi.org/10.1021/acs.jctc.4c00256
Artigo de periodico
Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions (2021)
Franco, Leandro Rezende; Sehnem, Andre ; Figueiredo Neto, Antonio Martins ; Coutinho, Kaline Rabelo
Source: Journal of Chemical Theory and Computation. Unidade: IF
Subjects: FÍSICO-QUÍMICA, TERMOELETRICIDADE, SEMICONDUTORES (FÍSICO-QUÍMICA), ÍONS, SOLUÇÕES ELETROLÍTICAS
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ABNT
FRANCO, Leandro Rezende et al. Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions. Journal of Chemical Theory and Computation, v. 17, n. 6, p. 3539-3553, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00116. Acesso em: 17 nov. 2025.
APA
Franco, L. R., Sehnem, A., Figueiredo Neto, A. M., & Coutinho, K. R. (2021). Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions. Journal of Chemical Theory and Computation, 17( 6), 3539-3553. doi:10.1021/acs.jctc.1c00116
NLM
Franco LR, Sehnem A, Figueiredo Neto AM, Coutinho KR. Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 6): 3539-3553.[citado 2025 nov. 17 ] Available from: https://doi.org/10.1021/acs.jctc.1c00116
Vancouver
Franco LR, Sehnem A, Figueiredo Neto AM, Coutinho KR. Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 6): 3539-3553.[citado 2025 nov. 17 ] Available from: https://doi.org/10.1021/acs.jctc.1c00116
Artigo de periodico
Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems (2021)
Nikolaev, Dmitrii M.; Manathunga, Madushanka ; Orozco-Gonzalez, Yoelvis ; Shtyrov, Andrey A.; Martínez, Yansel Omar Guerrero; Ryazantsev, Mikhail ; Coutinho, Kaline Rabelo ; Canuto, Sylvio Roberto Accioly ; Olivucci, Massimo
Source: Journal of Chemical Theory and Computation. Unidade: IF
Subjects: FÍSICA MOLECULAR, MECÂNICA QUÂNTICA, FÍSICO-QUÍMICA, TERMODINÂMICA (FÍSICO-QUÍMICA)
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ABNT
NIKOLAEV, Dmitrii M. et al. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation, v. 17, n. 9, p. 5885-5895, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00221. Acesso em: 17 nov. 2025.
APA
Nikolaev, D. M., Manathunga, M., Orozco-Gonzalez, Y., Shtyrov, A. A., Martínez, Y. O. G., Ryazantsev, M., et al. (2021). Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation, 17( 9), 5885-5895. doi:10.1021/acs.jctc.1c00221
NLM
Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Martínez YOG, Ryazantsev M, Coutinho KR, Canuto SRA, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 9): 5885-5895.[citado 2025 nov. 17 ] Available from: https://doi.org/10.1021/acs.jctc.1c00221
Vancouver
Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Martínez YOG, Ryazantsev M, Coutinho KR, Canuto SRA, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 9): 5885-5895.[citado 2025 nov. 17 ] Available from: https://doi.org/10.1021/acs.jctc.1c00221
Artigo de periodico
Electronic Structure of Water from Koopmans-Compliant Functionals (2021)
Almeida, James Moraes de ; Nguyen, Ngoc Linh; Colonna, Nicola ; Chen, Wei ; Miranda, Caetano Rodrigues ; Pasquarello, Alfredo ; Marzari, Nicola
Source: Journal of Chemical Theory and Computation. Unidade: IF
Subjects: MATERIAIS, FÍSICO-QUÍMICA, ESPECTROSCOPIA DA LUZ, ESTRUTURA ELETRÔNICA, ÁGUA
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ABNT
ALMEIDA, James Moraes de et al. Electronic Structure of Water from Koopmans-Compliant Functionals. Journal of Chemical Theory and Computation, v. 17, n. 7, p. 3923-3930, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00063. Acesso em: 17 nov. 2025.
APA
Almeida, J. M. de, Nguyen, N. L., Colonna, N., Chen, W., Miranda, C. R., Pasquarello, A., & Marzari, N. (2021). Electronic Structure of Water from Koopmans-Compliant Functionals. Journal of Chemical Theory and Computation, 17( 7), 3923-3930. doi:10.1021/acs.jctc.1c00063
NLM
Almeida JM de, Nguyen NL, Colonna N, Chen W, Miranda CR, Pasquarello A, Marzari N. Electronic Structure of Water from Koopmans-Compliant Functionals [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 7): 3923-3930.[citado 2025 nov. 17 ] Available from: https://doi.org/10.1021/acs.jctc.1c00063
Vancouver
Almeida JM de, Nguyen NL, Colonna N, Chen W, Miranda CR, Pasquarello A, Marzari N. Electronic Structure of Water from Koopmans-Compliant Functionals [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 7): 3923-3930.[citado 2025 nov. 17 ] Available from: https://doi.org/10.1021/acs.jctc.1c00063
Artigo de periodico
Multilevel molecular modeling approach for a rational design of ionic current sensors for nanofluidics (2018)
Kirch, Alexsandro; Almeida, James M. de; Miranda, Caetano Rodrigues
Source: Journal of Chemical Theory and Computation. Unidade: IF
Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, NANOPARTÍCULAS, ESPECTROSCOPIA
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ABNT
KIRCH, Alexsandro e ALMEIDA, James M. de e MIRANDA, Caetano Rodrigues. Multilevel molecular modeling approach for a rational design of ionic current sensors for nanofluidics. Journal of Chemical Theory and Computation, v. 14, n. ju 2018, p. 3113-3120, 2018Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.8b00073. Acesso em: 17 nov. 2025.
APA
Kirch, A., Almeida, J. M. de, & Miranda, C. R. (2018). Multilevel molecular modeling approach for a rational design of ionic current sensors for nanofluidics. Journal of Chemical Theory and Computation, 14( ju 2018), 3113-3120. doi:10.1021/acs.jctc.8b00073
NLM
Kirch A, Almeida JM de, Miranda CR. Multilevel molecular modeling approach for a rational design of ionic current sensors for nanofluidics [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( ju 2018): 3113-3120.[citado 2025 nov. 17 ] Available from: https://doi.org/10.1021/acs.jctc.8b00073
Vancouver
Kirch A, Almeida JM de, Miranda CR. Multilevel molecular modeling approach for a rational design of ionic current sensors for nanofluidics [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( ju 2018): 3113-3120.[citado 2025 nov. 17 ] Available from: https://doi.org/10.1021/acs.jctc.8b00073

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