Menu

Filtros : "Basis sets" Limpar

Filtros

Refine with date range

  • 1

1 - 4 (4 records)

  • Artigo de periodico

    Investigating the ground-state and ionization processes of hydrogen peroxide dimers using sequentially combined theoretical approaches (2025)

    Santos, José Luiz Felix ; Peterson, Kirk A.; Souza, Gabriel L.C. de

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

    Subjects: POLÍMEROS (MATERIAIS), PERÓXIDO DE HIDROGÊNIO, QUÍMICA TEÓRICA

    Versão PublicadaAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      SANTOS, José Luiz Felix e PETERSON, Kirk A. e SOUZA, Gabriel L.C. de. Investigating the ground-state and ionization processes of hydrogen peroxide dimers using sequentially combined theoretical approaches. Journal of Chemical Theory and Computation, v. 21, 2025Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.5c01330. Acesso em: 22 jan. 2026.

    • APA

      Santos, J. L. F., Peterson, K. A., & Souza, G. L. C. de. (2025). Investigating the ground-state and ionization processes of hydrogen peroxide dimers using sequentially combined theoretical approaches. Journal of Chemical Theory and Computation, 21. doi:10.1021/acs.jctc.5c01330

    • NLM

      Santos JLF, Peterson KA, Souza GLC de. Investigating the ground-state and ionization processes of hydrogen peroxide dimers using sequentially combined theoretical approaches [Internet]. Journal of Chemical Theory and Computation. 2025 ;21[citado 2026 jan. 22 ] Available from: https://doi.org/10.1021/acs.jctc.5c01330

    • Vancouver

      Santos JLF, Peterson KA, Souza GLC de. Investigating the ground-state and ionization processes of hydrogen peroxide dimers using sequentially combined theoretical approaches [Internet]. Journal of Chemical Theory and Computation. 2025 ;21[citado 2026 jan. 22 ] Available from: https://doi.org/10.1021/acs.jctc.5c01330

  • 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

    Versão PublicadaAcesso à fonteDOIHow to cite
    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: 22 jan. 2026.

    • 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 2026 jan. 22 ] 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 2026 jan. 22 ] Available from: https://doi.org/10.1021/acs.jctc.4c01211

  • Artigo de periodico

    Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium (2022)

    Bergami, Mateus; Santana, Andre L. D.; Charry, Jorge ; Reyes, Andres ; Coutinho, Kaline Rabelo ; Varella, Márcio Teixeira do Nascimento

    Source: Journal of Physical Chemistry B. Unidade: IF

    Subjects: FÍSICO-QUÍMICA, MECÂNICA QUÂNTICA, MÉTODO DE MONTE CARLO, ESPECTROSCOPIA, MOLÉCULA

    Versão PublicadaAcesso à fonteDOIHow to cite
    A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas

    • ABNT

      BERGAMI, Mateus et al. Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium. Journal of Physical Chemistry B, v. 126, n. 14, p. 2699-2714, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jpcb.1c10124. Acesso em: 22 jan. 2026.

    • APA

      Bergami, M., Santana, A. L. D., Charry, J., Reyes, A., Coutinho, K. R., & Varella, M. T. do N. (2022). Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium. Journal of Physical Chemistry B, 126( 14), 2699-2714. doi:10.1021/acs.jpcb.1c10124

    • NLM

      Bergami M, Santana ALD, Charry J, Reyes A, Coutinho KR, Varella MT do N. Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium [Internet]. Journal of Physical Chemistry B. 2022 ; 126( 14): 2699-2714.[citado 2026 jan. 22 ] Available from: https://doi.org/10.1021/acs.jpcb.1c10124

    • Vancouver

      Bergami M, Santana ALD, Charry J, Reyes A, Coutinho KR, Varella MT do N. Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium [Internet]. Journal of Physical Chemistry B. 2022 ; 126( 14): 2699-2714.[citado 2026 jan. 22 ] Available from: https://doi.org/10.1021/acs.jpcb.1c10124

  • 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

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

    Subjects: DIAGNÓSTICO POR IMAGEM, MOLÉCULA, MATERIAIS, METAIS, ELEMENTOS DE TRANSIÇÃO

    PrivadoAcesso à fonteDOIHow to cite
    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: 22 jan. 2026.

    • 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 2026 jan. 22 ] 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 2026 jan. 22 ] Available from: https://doi.org/10.1021/acs.jctc.7b00688
  • 1

1 - 4 (4 records)

Digital Library of Intellectual Production of Universidade de São Paulo     2012 - 2026