Theoretische Chemie 2014

doi:10.1002/nadc.201590095

Nachr Chem

2015

DOI: 10.1002/nadc.201590095

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Theoretische Chemie 2014

Abstract: Ab‐initio‐Moleküldynamik: 2.‐Generation‐Car‐Parrinello‐Methoden erlauben AIMD‐Simulationen auf viel größeren Längen‐ und Zeitskalen, als bisher für möglich gehalten wurde. Quantenchemie der Übergangsmetallsysteme: Genaue wellenfunktionsbasierte Methoden gewinnen gegenüber Dichtefunktionaltheorie durch verbesserte Effizienz an Land. Niederdimensionale Metalloxide: Synergien zwischen Theorie und Experiment.

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Assessing the accuracy of improved force‐matched water models derived from Ab initio molecular dynamics simulations

et al. 2016

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The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting force-matched water models are typically less accurate than fully empirical force fields in predicting thermodynamic properties, they are nevertheless much more accurate than generally appreciated in reproducing the structure of liquid water and in fact superseding most of the commonly used empirical water models. This development demonstrates the feasibility to routinely parametrize computationally efficient yet predictive potential energy functions based on accurate ab initio molecular dynamics simulations for a large variety of different systems. © 2016 Wiley Periodicals, Inc.

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Assessing the accuracy of improved force‐matched water models derived from Ab initio molecular dynamics simulations

et al. 2016

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Theoretische Chemie 2014

Cited by 1 publication

References 73 publications

Assessing the accuracy of improved force‐matched water models derived from Ab initio molecular dynamics simulations

Assessing the accuracy of improved force‐matched water models derived from Ab initio molecular dynamics simulations

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