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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
Fonte: Journal of Chemical Theory and Computation. Unidade: IQSC
Assuntos: ENERGIA ELÉTRICA, ELEMENTOS QUÍMICOS, TEORIA DOS GRUPOS
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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: 08 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. 08 ] 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. 08 ] 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
Fonte: Journal of Chemical Theory and Computation. Unidade: IQ
Assuntos: LIGANTES, COMPOSTOS DE COORDENAÇÃO
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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: 08 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. 08 ] 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. 08 ] 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
Fonte: Journal of Chemical Theory and Computation. Unidade: IF
Assuntos: ELÉTRONS, MOLÉCULA, MASSA
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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: 08 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. 08 ] 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. 08 ] 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
Fonte: Journal of Chemical Theory and Computation. Unidade: IQSC
Assuntos: 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 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: 08 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. 08 ] 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. 08 ] 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
Fonte: Journal of Chemical Theory and Computation. Unidades: IQ, FFCLRP
Assuntos: ADSORÇÃO, SURFACTANTES, TERMODINÂMICA QUÍMICA
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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: 08 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. 08 ] 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. 08 ] 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
Fonte: Journal of Chemical Theory and Computation. Unidade: IF
Assuntos: FÍSICO-QUÍMICA, TERMOELETRICIDADE, SEMICONDUTORES (FÍSICO-QUÍMICA), ÍONS, SOLUÇÕES ELETROLÍTICAS
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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: 08 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. 08 ] 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. 08 ] 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
Fonte: Journal of Chemical Theory and Computation. Unidades: IQ, IQSC
Assunto: RESSONÂNCIA MAGNÉTICA NUCLEAR
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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: 08 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. 08 ] 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. 08 ] 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
Fonte: Journal of Chemical Theory and Computation. Unidade: IF
Assuntos: FÍSICA MOLECULAR, MECÂNICA QUÂNTICA, FÍSICO-QUÍMICA, TERMODINÂMICA (FÍSICO-QUÍMICA)
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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: 08 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. 08 ] 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. 08 ] 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
Fonte: Journal of Chemical Theory and Computation. Unidade: IF
Assuntos: MATERIAIS, FÍSICO-QUÍMICA, ESPECTROSCOPIA DA LUZ, ESTRUTURA ELETRÔNICA, ÁGUA
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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: 08 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. 08 ] 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. 08 ] Available from: https://doi.org/10.1021/acs.jctc.1c00063
Artigo de periodico
Permutationally restrained diabatization by machine intelligence (2021)
Shu, Yinan; Varga, Zoltan; Oliveira Filho, Antonio Gustavo Sampaio de ; Truhlar, Donald G.
Fonte: Journal of Chemical Theory and Computation. Unidade: FFCLRP
Assuntos: APRENDIZADO COMPUTACIONAL, ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA, ACOPLAGEM
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ABNT
SHU, Yinan et al. Permutationally restrained diabatization by machine intelligence. Journal of Chemical Theory and Computation, v. 17, n. 2, p. 1106-1116, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.0c01110. Acesso em: 08 nov. 2025.
APA
Shu, Y., Varga, Z., Oliveira Filho, A. G. S. de, & Truhlar, D. G. (2021). Permutationally restrained diabatization by machine intelligence. Journal of Chemical Theory and Computation, 17( 2), 1106-1116. doi:10.1021/acs.jctc.0c01110
NLM
Shu Y, Varga Z, Oliveira Filho AGS de, Truhlar DG. Permutationally restrained diabatization by machine intelligence [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 2): 1106-1116.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.0c01110
Vancouver
Shu Y, Varga Z, Oliveira Filho AGS de, Truhlar DG. Permutationally restrained diabatization by machine intelligence [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 2): 1106-1116.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.0c01110
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
Fonte: Journal of Chemical Theory and Computation. Unidade: FFCLRP
Assuntos: 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: 08 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. 08 ] 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. 08 ] Available from: https://doi.org/10.1021/acs.jctc.9b00524
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
Fonte: Journal of Chemical Theory and Computation. Unidade: IQ
Assuntos: 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: 08 nov. 2025.
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 2025 nov. 08 ] 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 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.8b00807
Artigo de periodico
OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field (2019)
Silva, Fernando Luís Barroso da ; Sterpone, Fabio; Derreumaux, Philippe
Fonte: Journal of Chemical Theory and Computation. Unidade: FCFRP
Assuntos: SIMULAÇÃO, CRISTALOGRAFIA, CONFORMAÇÃO PROTEICA, PROTEÍNAS, QUÍMICA
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ABNT
SILVA, Fernando Luís Barroso da e STERPONE, Fabio e DERREUMAUX, Philippe. OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field. Journal of Chemical Theory and Computation, v. 15, n. 6, p. 3875-3888, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.9b00202. Acesso em: 08 nov. 2025.
APA
Silva, F. L. B. da, Sterpone, F., & Derreumaux, P. (2019). OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field. Journal of Chemical Theory and Computation, 15( 6), 3875-3888. doi:10.1021/acs.jctc.9b00202
NLM
Silva FLB da, Sterpone F, Derreumaux P. OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 6): 3875-3888.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.9b00202
Vancouver
Silva FLB da, Sterpone F, Derreumaux P. OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 6): 3875-3888.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.9b00202
Artigo de periodico
Mechanical unfolding of macromolecules coupled to bond dissociation (2018)
Alves, Ariane Ferreira Nunes; Arantes, Guilherme Menegon
Fonte: Journal of Chemical Theory and Computation. Unidade: IQ
Assuntos: MACROMOLÉCULA, BIOQUÍMICA
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ABNT
ALVES, Ariane Ferreira Nunes e ARANTES, Guilherme Menegon. Mechanical unfolding of macromolecules coupled to bond dissociation. Journal of Chemical Theory and Computation, v. 14, n. 1, p. 282-290, 2018Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.7b00805. Acesso em: 08 nov. 2025.
APA
Alves, A. F. N., & Arantes, G. M. (2018). Mechanical unfolding of macromolecules coupled to bond dissociation. Journal of Chemical Theory and Computation, 14( 1), 282-290. doi:10.1021/acs.jctc.7b00805
NLM
Alves AFN, Arantes GM. Mechanical unfolding of macromolecules coupled to bond dissociation [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( 1): 282-290.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.7b00805
Vancouver
Alves AFN, Arantes GM. Mechanical unfolding of macromolecules coupled to bond dissociation [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( 1): 282-290.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.7b00805
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
Fonte: Journal of Chemical Theory and Computation. Unidade: IF
Assuntos: RESSONÂNCIA MAGNÉTICA NUCLEAR, NANOPARTÍCULAS, ESPECTROSCOPIA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 08 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. 08 ] 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. 08 ] Available from: https://doi.org/10.1021/acs.jctc.8b00073
Artigo de periodico
Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems (2018)
Costa, Gustavo J; Borin, Antonio Carlos ; Custódio, Rogério; Vidal, Luciano N
Fonte: Journal of Chemical Theory and Computation. Unidade: IQ
Assunto: ESPECTROSCOPIA RAMAN
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
COSTA, Gustavo J et al. Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems. Journal of Chemical Theory and Computation, v. 14, n. 2, p. 843-855, 2018Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.7b01034. Acesso em: 08 nov. 2025.
APA
Costa, G. J., Borin, A. C., Custódio, R., & Vidal, L. N. (2018). Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems. Journal of Chemical Theory and Computation, 14( 2), 843-855. doi:10.1021/acs.jctc.7b01034
NLM
Costa GJ, Borin AC, Custódio R, Vidal LN. Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( 2): 843-855.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.7b01034
Vancouver
Costa GJ, Borin AC, Custódio R, Vidal LN. Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( 2): 843-855.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.7b01034
Artigo de periodico
Relativistic prolapse-free Gaussian basis sets of quadruple quality: (aug-)RPF-4Z. III. The f-Block elements (2017)
Teodoro, Tiago Quevedo; Visscher, Lucas; Silva, Alberico Borges Ferreira da ; Haiduke, Roberto Luiz Andrade
Fonte: Journal of Chemical Theory and Computation. Unidade: IQSC
Assunto: QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
TEODORO, Tiago Quevedo et al. Relativistic prolapse-free Gaussian basis sets of quadruple quality: (aug-)RPF-4Z. III. The f-Block elements. Journal of Chemical Theory and Computation, v. 13. p. 1094-1101, 2017Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.6b00650. Acesso em: 08 nov. 2025.
APA
Teodoro, T. Q., Visscher, L., Silva, A. B. F. da, & Haiduke, R. L. A. (2017). Relativistic prolapse-free Gaussian basis sets of quadruple quality: (aug-)RPF-4Z. III. The f-Block elements. Journal of Chemical Theory and Computation, 13. p. 1094-1101. doi:10.1021/acs.jctc.6b00650
NLM
Teodoro TQ, Visscher L, Silva ABF da, Haiduke RLA. Relativistic prolapse-free Gaussian basis sets of quadruple quality: (aug-)RPF-4Z. III. The f-Block elements [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13. p. 1094-1101[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.6b00650
Vancouver
Teodoro TQ, Visscher L, Silva ABF da, Haiduke RLA. Relativistic prolapse-free Gaussian basis sets of quadruple quality: (aug-)RPF-4Z. III. The f-Block elements [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13. p. 1094-1101[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.6b00650
Artigo de periodico
Benchmarking a fast proton titration scheme in implicit solvent for biomolecular simulations (2017)
Silva, Fernando Luís Barroso da; MacKernan, Donal
Fonte: Journal of Chemical Theory and Computation. Unidade: FCFRP
Assuntos: TECNOLOGIA DE ALIMENTOS, SOLVENTE, ESTÁTICA, PROTEÍNAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SILVA, Fernando Luís Barroso da e MACKERNAN, Donal. Benchmarking a fast proton titration scheme in implicit solvent for biomolecular simulations. Journal of Chemical Theory and Computation, v. 13, n. 6, p. 2915-2929, 2017Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.6b01114. Acesso em: 08 nov. 2025.
APA
Silva, F. L. B. da, & MacKernan, D. (2017). Benchmarking a fast proton titration scheme in implicit solvent for biomolecular simulations. Journal of Chemical Theory and Computation, 13( 6), 2915-2929. doi:10.1021/acs.jctc.6b01114
NLM
Silva FLB da, MacKernan D. Benchmarking a fast proton titration scheme in implicit solvent for biomolecular simulations [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13( 6): 2915-2929.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.6b01114
Vancouver
Silva FLB da, MacKernan D. Benchmarking a fast proton titration scheme in implicit solvent for biomolecular simulations [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13( 6): 2915-2929.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.6b01114
Artigo de periodico
Ozone and other 1,3-dipoles: toward a quantitative measure of diradical character (2017)
Braida, Benoit; Galembeck, Sérgio Emanuel; Hiberty, Philippe C
Fonte: Journal of Chemical Theory and Computation. Unidade: FFCLRP
Assuntos: QUÍMICA TEÓRICA, OZÔNIO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
BRAIDA, Benoit e GALEMBECK, Sérgio Emanuel e HIBERTY, Philippe C. Ozone and other 1,3-dipoles: toward a quantitative measure of diradical character. Journal of Chemical Theory and Computation, v. 13, p. 3328-3235, 2017Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.7b00399. Acesso em: 08 nov. 2025.
APA
Braida, B., Galembeck, S. E., & Hiberty, P. C. (2017). Ozone and other 1,3-dipoles: toward a quantitative measure of diradical character. Journal of Chemical Theory and Computation, 13, 3328-3235. doi:10.1021/acs.jctc.7b00399
NLM
Braida B, Galembeck SE, Hiberty PC. Ozone and other 1,3-dipoles: toward a quantitative measure of diradical character [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13 3328-3235.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.7b00399
Vancouver
Braida B, Galembeck SE, Hiberty PC. Ozone and other 1,3-dipoles: toward a quantitative measure of diradical character [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13 3328-3235.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.7b00399
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
Fonte: Journal of Chemical Theory and Computation. Unidade: FFCLRP
Assuntos: DIAGNÓSTICO POR IMAGEM, MOLÉCULA, MATERIAIS, METAIS, ELEMENTOS DE TRANSIÇÃO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 08 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. 08 ] 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. 08 ] Available from: https://doi.org/10.1021/acs.jctc.7b00688

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