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Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.
Dohn, A O; Jónsson, E Ö; Levi, G; Mortensen, J J; Lopez-Acevedo, O; Thygesen, K S; Jacobsen, K W; Ulstrup, J; Henriksen, N E; Møller, K B; Jónsson, H.
Afiliação
  • Dohn AO; Faculty of Physical Sciences and Science Institute, University of Iceland , 107 Reykjavík, Iceland.
  • Jónsson EÖ; Faculty of Physical Sciences and Science Institute, University of Iceland , 107 Reykjavík, Iceland.
  • Levi G; Department of Chemistry, Technical University of Denmark , 2800 Kgs. Lyngby, Denmark.
  • Mortensen JJ; CAMD, Department of Physics, Technical University of Denmark , 2800 Kgs. Lyngby, Denmark.
  • Lopez-Acevedo O; Department of Applied Physics, Aalto University , 02150 Espoo, Finland.
  • Thygesen KS; CAMD, Department of Physics, Technical University of Denmark , 2800 Kgs. Lyngby, Denmark.
  • Jacobsen KW; CAMD, Department of Physics, Technical University of Denmark , 2800 Kgs. Lyngby, Denmark.
  • Ulstrup J; Department of Chemistry, Technical University of Denmark , 2800 Kgs. Lyngby, Denmark.
  • Henriksen NE; Department of Chemistry, Technical University of Denmark , 2800 Kgs. Lyngby, Denmark.
  • Møller KB; Department of Chemistry, Technical University of Denmark , 2800 Kgs. Lyngby, Denmark.
  • Jónsson H; Faculty of Physical Sciences and Science Institute, University of Iceland , 107 Reykjavík, Iceland.
J Chem Theory Comput ; 13(12): 6010-6022, 2017 Dec 12.
Article em En | MEDLINE | ID: mdl-29083921
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article