Embedding-theory-based simulations using experimental electron densities for the environment.

Ricardi, Niccolò; Ernst, Michelle; Macchi, Piero; Wesolowski, Tomasz Adam

Ricardi, Niccolò; Ernst, Michelle; Macchi, Piero; Wesolowski, Tomasz Adam.

Afiliação

Ricardi N; Department of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland.
Ernst M; University of Bern, Freiestraße 3, 3012 Bern, Switzerland.
Macchi P; Department of Chemistry, Materials and Chemical Engineering, Polytechnic of Milan, via Mancinelli 7, Milano 20131, Italy.
Wesolowski TA; Department of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland.

Acta Crystallogr A Found Adv ; 76(Pt 5): 571-579, 2020 Sep 01.

Article em En | MEDLINE | ID: mdl-32869754

Palavras-chave

chromophores; density embedding; electronic structure; multi-scale simulations; quantum crystallography

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Acta Crystallogr A Found Adv Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Suíça País de publicação: Estados Unidos

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