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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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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
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: 09 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. 09 ] 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. 09 ] 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: 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
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: 09 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. 09 ] 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. 09 ] 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: 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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