Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation

We present an improved atom equivalents method for converting Density Functional Theory energies calculated on molecular mechanics structures to enthalpies of formation. The introduction of bond parameters to an original sent of atom parameters yields a sensible improvement of the enthalpy predictio...

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Detalles Bibliográficos
Autores principales: Duchowicz, Pablo Román, Castro, Eduardo Alberto
Formato: Articulo
Lenguaje:Inglés
Publicado: 2001
Materias:
Química
Density functional theory energy
Enthalpy of formation
Atom equivalents method
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/127855
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-127855
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Density functional theory energy
Enthalpy of formation
Atom equivalents method
spellingShingle Química
Density functional theory energy
Enthalpy of formation
Atom equivalents method
Duchowicz, Pablo Román
Castro, Eduardo Alberto
Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
topic_facet Química
Density functional theory energy
Enthalpy of formation
Atom equivalents method
description We present an improved atom equivalents method for converting Density Functional Theory energies calculated on molecular mechanics structures to enthalpies of formation. The introduction of bond parameters to an original sent of atom parameters yields a sensible improvement of the enthalpy predictions. The comparison with other similar approaches shows that our present method is a rather better calculation scheme. Some further possible improvements are pointed out.
format Articulo
Articulo
author Duchowicz, Pablo Román
Castro, Eduardo Alberto
author_facet Duchowicz, Pablo Román
Castro, Eduardo Alberto
author_sort Duchowicz, Pablo Román
title Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
title_short Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
title_full Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
title_fullStr Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
title_full_unstemmed Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
title_sort improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation
publishDate 2001
url http://sedici.unlp.edu.ar/handle/10915/127855
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AT castroeduardoalberto improvedatomequivalentsmethodforconvertingdensityfunctionaltheoryenergiescalculatedonmolecularmechanicsstructurestoheatsofformation
bdutipo_str Repositorios
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