Density-dependent formulation of dispersion–repulsion interactions in hybrid multiscale quantum/molecular mechanics (QM/MM) models
C Curutchet, L Cupellini, J Kongsted… - Journal of chemical …, 2018 - ACS Publications
Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to
explore the structure, reactivity, and electronic properties of complex chemical systems.
Whereas such models typically include electrostatics and potentially polarization in so-
called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic
dispersion and repulsion interactions are instead commonly described through classical
potentials despite their quantum mechanical origin. Here we present an extension of the …
explore the structure, reactivity, and electronic properties of complex chemical systems.
Whereas such models typically include electrostatics and potentially polarization in so-
called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic
dispersion and repulsion interactions are instead commonly described through classical
potentials despite their quantum mechanical origin. Here we present an extension of the …
Density-dependent formulation of dispersion− repulsion interactions in hybrid multiscale quantum/molecular mechanics (QM/MM) models
CE Curutchet Barat, L Cupellini, J Kongsted… - Journal of Chemical …, 2018 - diposit.ub.edu
Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to
explore the structure, reactivity, and electronic properties of complex chemical systems.
Whereas such models typically include electrostatics and potentially polarization in so-
called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic
dispersion and repulsion interactions are instead commonly described through classical
potentials despite their quantum mechanical origin. Here we present an extension of the …
explore the structure, reactivity, and electronic properties of complex chemical systems.
Whereas such models typically include electrostatics and potentially polarization in so-
called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic
dispersion and repulsion interactions are instead commonly described through classical
potentials despite their quantum mechanical origin. Here we present an extension of the …
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