ReP USP - Resultado da busca

Artigo de periodico
Relativistic prolapse-free gaussian basis sets of double- and triple-ζ quality for d-block elements: (aug-)RPF-2Z and (aug-)RPF-3Z (2025)
Sousa, Julielson dos Santos ; Dias, Anne Kéllen de Nazaré dos Reis ; Gusmão, Eriosvaldo Florentino ; Haiduke, Roberto Luiz Andrade
Source: Journal of Chemical Theory and Computation. Unidade: IQSC
Subjects: ENERGIA ELÉTRICA, ELEMENTOS QUÍMICOS, TEORIA DOS GRUPOS
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ABNT
SOUSA, Julielson dos Santos et al. Relativistic prolapse-free gaussian basis sets of double- and triple-ζ quality for d-block elements: (aug-)RPF-2Z and (aug-)RPF-3Z. Journal of Chemical Theory and Computation, v. 21, n. 16, p. 7813-7817, 2025Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.5c00669. Acesso em: 09 nov. 2025.
APA
Sousa, J. dos S., Dias, A. K. de N. dos R., Gusmão, E. F., & Haiduke, R. L. A. (2025). Relativistic prolapse-free gaussian basis sets of double- and triple-ζ quality for d-block elements: (aug-)RPF-2Z and (aug-)RPF-3Z. Journal of Chemical Theory and Computation, 21( 16), 7813-7817. doi:10.1021/acs.jctc.5c00669
NLM
Sousa J dos S, Dias AK de N dos R, Gusmão EF, Haiduke RLA. Relativistic prolapse-free gaussian basis sets of double- and triple-ζ quality for d-block elements: (aug-)RPF-2Z and (aug-)RPF-3Z [Internet]. Journal of Chemical Theory and Computation. 2025 ; 21( 16): 7813-7817.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.5c00669
Vancouver
Sousa J dos S, Dias AK de N dos R, Gusmão EF, Haiduke RLA. Relativistic prolapse-free gaussian basis sets of double- and triple-ζ quality for d-block elements: (aug-)RPF-2Z and (aug-)RPF-3Z [Internet]. Journal of Chemical Theory and Computation. 2025 ; 21( 16): 7813-7817.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.5c00669
Artigo de periodico
Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds (2025)
Saraiva, Leonardo Figueiredo ; Carneiro Neto, Albano Neto ; Bispo Junior, Airton Germano ; Quintano, Mateus Macedo ; Kraka, Elfi ; Carlos, Luís D. ; Lima, Sérgio A. M. de ; Pires, Ana Maria ; Moura Junior, Renaldo T
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Subjects: LIGANTES, COMPOSTOS DE COORDENAÇÃO
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ABNT
SARAIVA, Leonardo Figueiredo et al. Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds. Journal of Chemical Theory and Computation, v. 21, n. 6, p. 3066−3076, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.jctc.4c01461. Acesso em: 09 nov. 2025.
APA
Saraiva, L. F., Carneiro Neto, A. N., Bispo Junior, A. G., Quintano, M. M., Kraka, E., Carlos, L. D., et al. (2025). Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds. Journal of Chemical Theory and Computation, 21( 6), 3066−3076. doi:10.1021/acs.jctc.4c01461
NLM
Saraiva LF, Carneiro Neto AN, Bispo Junior AG, Quintano MM, Kraka E, Carlos LD, Lima SAM de, Pires AM, Moura Junior RT. Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds [Internet]. Journal of Chemical Theory and Computation. 2025 ; 21( 6): 3066−3076.[citado 2025 nov. 09 ] Available from: https://dx.doi.org/10.1021/acs.jctc.4c01461
Vancouver
Saraiva LF, Carneiro Neto AN, Bispo Junior AG, Quintano MM, Kraka E, Carlos LD, Lima SAM de, Pires AM, Moura Junior RT. Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds [Internet]. Journal of Chemical Theory and Computation. 2025 ; 21( 6): 3066−3076.[citado 2025 nov. 09 ] Available from: https://dx.doi.org/10.1021/acs.jctc.4c01461
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: 09 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. 09 ] 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. 09 ] Available from: https://doi.org/10.1021/acs.jctc.4c00256
Artigo de periodico
Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for s- and p‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z (2024)
Sousa, Julielson dos Santos ; Gusmão, Eriosvaldo Florentino ; Dias, Anne Kéllen de Nazaré dos Reis ; Haiduke, Roberto Luiz Andrade
Source: Journal of Chemical Theory and Computation. Unidade: IQSC
Subjects: ENERGIA ELÉTRICA, ELEMENTOS QUÍMICOS, TEORIA DOS GRUPOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SOUSA, Julielson dos Santos et al. Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for s- and p‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z. Journal of Chemical Theory and Computation, v. 20, p. 9991-9998, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.4c01211. Acesso em: 09 nov. 2025.
APA
Sousa, J. dos S., Gusmão, E. F., Dias, A. K. de N. dos R., & Haiduke, R. L. A. (2024). Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for s- and p‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z. Journal of Chemical Theory and Computation, 20, 9991-9998. doi:10.1021/acs.jctc.4c01211
NLM
Sousa J dos S, Gusmão EF, Dias AK de N dos R, Haiduke RLA. Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for s- and p‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z [Internet]. Journal of Chemical Theory and Computation. 2024 ; 20 9991-9998.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.4c01211
Vancouver
Sousa J dos S, Gusmão EF, Dias AK de N dos R, Haiduke RLA. Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for s- and p‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z [Internet]. Journal of Chemical Theory and Computation. 2024 ; 20 9991-9998.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.4c01211
Artigo de periodico
Osmotic method for calculating surface pressure of monolayers in molecular dynamics simulations (2022)
Souza, Rafael Maglia de ; Romeu, Fábio Cavalcante; Ribeiro, Mauro Carlos Costa ; Karttunen, Mikko ; Dias, Luis Gustavo
Source: Journal of Chemical Theory and Computation. Unidades: IQ, FFCLRP
Subjects: ADSORÇÃO, SURFACTANTES, TERMODINÂMICA QUÍMICA
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ABNT
SOUZA, Rafael Maglia de et al. Osmotic method for calculating surface pressure of monolayers in molecular dynamics simulations. Journal of Chemical Theory and Computation, v. 18, p. 2042−2046, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.2c00109. Acesso em: 09 nov. 2025.
APA
Souza, R. M. de, Romeu, F. C., Ribeiro, M. C. C., Karttunen, M., & Dias, L. G. (2022). Osmotic method for calculating surface pressure of monolayers in molecular dynamics simulations. Journal of Chemical Theory and Computation, 18, 2042−2046. doi:10.1021/acs.jctc.2c00109
NLM
Souza RM de, Romeu FC, Ribeiro MCC, Karttunen M, Dias LG. Osmotic method for calculating surface pressure of monolayers in molecular dynamics simulations [Internet]. Journal of Chemical Theory and Computation. 2022 ; 18 2042−2046.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.2c00109
Vancouver
Souza RM de, Romeu FC, Ribeiro MCC, Karttunen M, Dias LG. Osmotic method for calculating surface pressure of monolayers in molecular dynamics simulations [Internet]. Journal of Chemical Theory and Computation. 2022 ; 18 2042−2046.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.2c00109
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: 09 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. 09 ] 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. 09 ] Available from: https://doi.org/10.1021/acs.jctc.1c00116
Artigo de periodico
Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR (2021)
Oliveira, Marcelo T. de; Alves, Júlia M.A.; Braga, Ataualpa Albert Carmo ; Wilson, David J. D.; Cristina A. Barboza
Source: Journal of Chemical Theory and Computation. Unidades: IQ, IQSC
Assunto: RESSONÂNCIA MAGNÉTICA NUCLEAR
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ABNT
OLIVEIRA, Marcelo T. de et al. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR. Journal of Chemical Theory and Computation, v. 17, p. 6876-6885, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00604. Acesso em: 09 nov. 2025.
APA
Oliveira, M. T. de, Alves, J. M. A., Braga, A. A. C., Wilson, D. J. D., & Cristina A. Barboza,. (2021). Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR. Journal of Chemical Theory and Computation, 17, 6876-6885. doi:10.1021/acs.jctc.1c00604
NLM
Oliveira MT de, Alves JMA, Braga AAC, Wilson DJD, Cristina A. Barboza. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR [Internet]. Journal of Chemical Theory and Computation. 2021 ;17 6876-6885.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.1c00604
Vancouver
Oliveira MT de, Alves JMA, Braga AAC, Wilson DJD, Cristina A. Barboza. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR [Internet]. Journal of Chemical Theory and Computation. 2021 ;17 6876-6885.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.1c00604
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: 09 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. 09 ] 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. 09 ] Available from: https://doi.org/10.1021/acs.jctc.1c00221
Artigo de periodico
Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters (2019)
Batista, Mariana Raquel Bunoro; Watts, Anthony; Costa Filho, Antonio José da
Source: Journal of Chemical Theory and Computation. Unidade: FFCLRP
Subjects: ESTRUTURA QUÍMICA, PEPTÍDEOS, OLIGOPEPTÍDEOS, PROTEÍNAS
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ABNT
BATISTA, Mariana Raquel Bunoro e WATTS, Anthony e COSTA FILHO, Antonio José da. Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters. Journal of Chemical Theory and Computation, v. 15, n. 11, p. 6433-6443, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.9b00524. Acesso em: 09 nov. 2025.
APA
Batista, M. R. B., Watts, A., & Costa Filho, A. J. da. (2019). Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters. Journal of Chemical Theory and Computation, 15( 11), 6433-6443. doi:10.1021/acs.jctc.9b00524
NLM
Batista MRB, Watts A, Costa Filho AJ da. Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 11): 6433-6443.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.9b00524
Vancouver
Batista MRB, Watts A, Costa Filho AJ da. Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 11): 6433-6443.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.9b00524
Artigo de periodico
How to arrive at accurate benchmark values for transition metal compounds: computation or experiment? (2017)
Aoto, Yuri A.; Batista, Ana Paula de Lima; Köhn, Andreas; Oliveira Filho, Antonio Gustavo Sampaio de
Source: Journal of Chemical Theory and Computation. Unidade: FFCLRP
Subjects: DIAGNÓSTICO POR IMAGEM, MOLÉCULA, MATERIAIS, METAIS, ELEMENTOS DE TRANSIÇÃO
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ABNT
AOTO, Yuri A. et al. How to arrive at accurate benchmark values for transition metal compounds: computation or experiment?. Journal of Chemical Theory and Computation, v. 13, n. 11, p. 5291-5316, 2017Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.7b00688. Acesso em: 09 nov. 2025.
APA
Aoto, Y. A., Batista, A. P. de L., Köhn, A., & Oliveira Filho, A. G. S. de. (2017). How to arrive at accurate benchmark values for transition metal compounds: computation or experiment? Journal of Chemical Theory and Computation, 13( 11), 5291-5316. doi:10.1021/acs.jctc.7b00688
NLM
Aoto YA, Batista AP de L, Köhn A, Oliveira Filho AGS de. How to arrive at accurate benchmark values for transition metal compounds: computation or experiment? [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13( 11): 5291-5316.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.7b00688
Vancouver
Aoto YA, Batista AP de L, Köhn A, Oliveira Filho AGS de. How to arrive at accurate benchmark values for transition metal compounds: computation or experiment? [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13( 11): 5291-5316.[citado 2025 nov. 09 ] Available from: https://doi.org/10.1021/acs.jctc.7b00688

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