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De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen.
Marques, Gabriel; Leswing, Karl; Robertson, Tim; Giesen, David; Halls, Mathew D; Goldberg, Alexander; Marshall, Kyle; Staker, Joshua; Morisato, Tsuguo; Maeshima, Hiroyuki; Arai, Hideyuki; Sasago, Masaru; Fujii, Eiji; Matsuzawa, Nobuyuki N.
Afiliación
  • Marques G; Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, New York 10036, United States.
  • Leswing K; Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, New York 10036, United States.
  • Robertson T; Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, New York 10036, United States.
  • Giesen D; Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, New York 10036, United States.
  • Halls MD; Schrödinger Inc., 10201 Wateridge Circle, Suite 220, San Diego, California 92121, United States.
  • Goldberg A; Schrödinger Inc., 10201 Wateridge Circle, Suite 220, San Diego, California 92121, United States.
  • Marshall K; Schrödinger Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States.
  • Staker J; Schrödinger Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States.
  • Morisato T; Schrödinger Inc., 13th Floor, Marunouchi Trust Tower North Building, 1-8-1 Marunouchi, Chiyoda-ku, Tokyo 100-0005, Japan.
  • Maeshima H; Engineering Division, Industrial Solutions Company, Panasonic Corp., 1006 Kadoma, Kadoma, Osaka 571-8506, Japan.
  • Arai H; Engineering Division, Industrial Solutions Company, Panasonic Corp., 1006 Kadoma, Kadoma, Osaka 571-8506, Japan.
  • Sasago M; Engineering Division, Industrial Solutions Company, Panasonic Corp., 1006 Kadoma, Kadoma, Osaka 571-8506, Japan.
  • Fujii E; Engineering Division, Industrial Solutions Company, Panasonic Corp., 1006 Kadoma, Kadoma, Osaka 571-8506, Japan.
  • Matsuzawa NN; Engineering Division, Industrial Solutions Company, Panasonic Corp., 1006 Kadoma, Kadoma, Osaka 571-8506, Japan.
J Phys Chem A ; 125(33): 7331-7343, 2021 Aug 26.
Article en En | MEDLINE | ID: mdl-34342466
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2021 Tipo del documento: Article País de afiliación: Estados Unidos
Texto completo
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2021 Tipo del documento: Article País de afiliación: Estados Unidos