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Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory.
Narsaria, Ayush K; Poater, Jordi; Fonseca Guerra, Célia; Ehlers, Andreas W; Lammertsma, Koop; Bickelhaupt, F Matthias.
Afiliação
  • Narsaria AK; Department of Chemistry and Pharmaceutical Sciences and Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands.
  • Poater J; ICREA, Barcelona, Spain.
  • Fonseca Guerra C; Department of Inorganic and Organic Chemistry and IQTCUB, Universitat de Barcelona, Barcelona, Spain.
  • Ehlers AW; Department of Chemistry and Pharmaceutical Sciences and Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands.
  • Lammertsma K; Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, Leiden, The Netherlands.
  • Bickelhaupt FM; Department of Chemistry and Pharmaceutical Sciences and Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands.
J Comput Chem ; 39(32): 2690-2696, 2018 12 15.
Article em En | MEDLINE | ID: mdl-30515900
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article