Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations.

Chantreau Majerus, R; Robertson, C; Habershon, S

Chantreau Majerus, R; Robertson, C; Habershon, S.

Afiliação

Chantreau Majerus R; Molecular Analytical Science Centre for Doctoral Training, Senate House, University of Warwick, Coventry CV4 7AL, United Kingdom.
Robertson C; Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom.
Habershon S; Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom.

J Chem Phys ; 155(20): 204112, 2021 Nov 28.

Article em En | MEDLINE | ID: mdl-34852478

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article