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Constrained iterative Hirshfeld charges: A variational approach.
Pujal, Leila; van Zyl, Maximilian; Vöhringer-Martinez, Esteban; Verstraelen, Toon; Bultinck, Patrick; Ayers, Paul W; Heidar-Zadeh, Farnaz.
Afiliação
  • Pujal L; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7N 3N6, Canada.
  • van Zyl M; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7N 3N6, Canada.
  • Vöhringer-Martinez E; Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción, Concepción, Chile.
  • Verstraelen T; Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052 Zwijnaarde, Belgium.
  • Bultinck P; Ghent Quantum Chemistry Group, Department of Chemistry, Ghent University, Krijgslaan 281 S3, B-9000 Ghent, Belgium.
  • Ayers PW; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4L8, Canada.
  • Heidar-Zadeh F; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7N 3N6, Canada.
J Chem Phys ; 156(19): 194109, 2022 May 21.
Article em En | MEDLINE | ID: mdl-35597660
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Canadá
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Canadá