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Dos Santos HF, Chagas MA, De Souza LA, et al. Water Solvent Effect on Theoretical Evaluation of . J Phys Chem A. 2017;121(14):2839-2846doi: 10.1021/acs.jpca.7b01067.
Dos Santos, H. F., Chagas, M. A., De Souza, L. A., Rocha, W. R., De Almeida, M. V., Anconi, C. P., & De Almeida, W. B. (2017). Water Solvent Effect on Theoretical Evaluation of . The journal of physical chemistry. A, 121(14), 2839-2846. https://doi.org/10.1021/acs.jpca.7b01067
Dos Santos, Hélio F, et al. "Water Solvent Effect on Theoretical Evaluation of ." The journal of physical chemistry. A vol. 121,14 (2017): 2839-2846. doi: https://doi.org/10.1021/acs.jpca.7b01067
Dos Santos HF, Chagas MA, De Souza LA, Rocha WR, De Almeida MV, Anconi CP, De Almeida WB. Water Solvent Effect on Theoretical Evaluation of . J Phys Chem A. 2017 Apr 13;121(14):2839-2846. doi: 10.1021/acs.jpca.7b01067. Epub 2017 Mar 30. PMID: 28328211.
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J Phys Chem A. 2017 Apr 13;121(14):2839-2846. doi: 10.1021/acs.jpca.7b01067. Epub 2017 Mar 30.

Water Solvent Effect on Theoretical Evaluation of .

The journal of physical chemistry. A

Hélio F Dos Santos, Marcelo A Chagas, Leonardo A De Souza, Willian R Rocha, Mauro V De Almeida, Cleber P A Anconi, Wagner B De Almeida

Affiliations

  1. Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química, ICEx, Universidade Federal de Minas Gerais , Campus Pampulha, 31270-901 Belo Horizonte, MG, Brazil.
  2. Laboratório de Química Computacional (LQC), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF) , 24020-150 Niterói, RJ, Brazil.
  3. Laboratório de Química Fundamental (LQF), Departamento de Química, Universidade Federal de Lavras , 37200-000 Lavras, MG, Brazil.

PMID: 28328211 DOI: 10.1021/acs.jpca.7b01067

Abstract

In this paper, density functional theory calculations of nuclear magnetic resonance (NMR) chemical shifts for l-quebrachitol isomer, previously studied in our group, are reported with the aim of investigating in more detail the water solvent effect on the prediction of

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