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Filtros : "Journal of Chemical Theory and Computation" "2017" Limpar

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  • 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

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    • 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: 17 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. 17 ] 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. 17 ] 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

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    • 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: 17 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. 17 ] 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. 17 ] 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

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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: 17 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. 17 ] 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. 17 ] 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

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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: 17 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. 17 ] 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. 17 ] Available from: https://doi.org/10.1021/acs.jctc.7b00688
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