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A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions.
Hostas, Jirí; Sigwalt, David; Sekutor, Marina; Ajani, Haresh; Dubecký, Matús; Rezác, Jan; Zavalij, Peter Y; Cao, Liping; Wohlschlager, Christian; Mlinaric-Majerski, Kata; Isaacs, Lyle; Glaser, Robert; Hobza, Pavel.
Afiliação
  • Hostas J; Institute of Organic Chemistry and Biochemistry, Flemingovo námestí 2, Prague 6, 160 10, Czech Republic.
  • Sigwalt D; Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Albertov 6, 12843, Prague, Czech Republic.
  • Sekutor M; Department of Chemistry and Biochemistry, University of Maryland, College Park, MD, 20742, USA.
  • Ajani H; Department of Organic Chemistry and Biochemistry, Ruder Boskovic Institute, Bijenicka cesta 54, 10000, Zagreb, Croatia.
  • Dubecký M; Institute of Organic Chemistry and Biochemistry, Flemingovo námestí 2, Prague 6, 160 10, Czech Republic.
  • Rezác J; Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University, 77146, Olomouc, Czech Republic.
  • Zavalij PY; Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University, 77146, Olomouc, Czech Republic.
  • Cao L; Institute of Organic Chemistry and Biochemistry, Flemingovo námestí 2, Prague 6, 160 10, Czech Republic.
  • Wohlschlager C; Department of Chemistry and Biochemistry, University of Maryland, College Park, MD, 20742, USA.
  • Mlinaric-Majerski K; Department of Chemistry and Biochemistry, University of Maryland, College Park, MD, 20742, USA.
  • Isaacs L; Scientific Computing Unit, Johannes Kepler University Linz, 4040, Linz, Austria.
  • Glaser R; Department of Organic Chemistry and Biochemistry, Ruder Boskovic Institute, Bijenicka cesta 54, 10000, Zagreb, Croatia.
  • Hobza P; Department of Chemistry and Biochemistry, University of Maryland, College Park, MD, 20742, USA.
Chemistry ; 22(48): 17226-17238, 2016 Nov 21.
Article em En | MEDLINE | ID: mdl-27723181
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Chemistry Assunto da revista: QUIMICA Ano de publicação: 2016 Tipo de documento: Article País de afiliação: República Tcheca
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Chemistry Assunto da revista: QUIMICA Ano de publicação: 2016 Tipo de documento: Article País de afiliação: República Tcheca