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Filtros : "Journal of Chemical Theory and Computation" "França" Limpar

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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

    Versão PublicadaAcesso à fonteDOIHow to cite
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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: 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

    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

    Source: Journal of Chemical Theory and Computation. Unidade: FCFRP

    Subjects: 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

    Ozone and other 1,3-dipoles: toward a quantitative measure of diradical character (2017)

    Braida, Benoit; Galembeck, Sérgio Emanuel; Hiberty, Philippe C

    Source: Journal of Chemical Theory and Computation. Unidade: FFCLRP

    Subjects: QUÍMICA TEÓRICA, OZÔNIO

    Acesso à fonteDOIHow to cite
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    • 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
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