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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
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: 17 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. 17 ] 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. 17 ] 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: 17 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. 17 ] 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. 17 ] 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: 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
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: 17 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. 17 ] 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. 17 ] 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: 17 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. 17 ] 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. 17 ] 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: 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
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
Permutationally restrained diabatization by machine intelligence (2021)
Shu, Yinan; Varga, Zoltan; Oliveira Filho, Antonio Gustavo Sampaio de ; Truhlar, Donald G.
Source: Journal of Chemical Theory and Computation. Unidade: FFCLRP
Subjects: 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: 17 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. 17 ] 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. 17 ] Available from: https://doi.org/10.1021/acs.jctc.0c01110

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