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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-65252

Kirchner, Barbara; di Dio, Philipp J; Hutter, Juerg (2012). Real-World Predictions from Ab Initio Molecular Dynamics Simulations. In: Kirchner, B; Vrabec, J. Multiscale molecular methods in applied chemistry. Springer, 109-153. ISBN 978-3-642-24967-9.

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In this review we present the techniques of ab initio molecular dynamics simulation improved to its current stage where the analysis of existing processes and the prediction of further chemical features and real-world processes are feasible. For this reason we describe the relevant developments in ab initio molecular dynamics leading to this stage. Among them, parallel implementations, different basis set functions, density functionals, and van der Waals corrections are reported. The chemical features accessible through AIMD are discussed. These are IR, NMR, as well as EXAFS spectra, sampling methods like metadynamics and others, Wannier functions, dipole moments of molecules in condensed phase, and many other properties. Electrochemical reactions investigated by ab initio molecular dynamics methods in solution, on surfaces as well as complex interfaces, are also presented.

Item Type:Book Section, refereed, further contribution
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Deposited On:16 Oct 2012 14:11
Last Modified:08 Jun 2014 23:02
Series Name:Topics in current chemistry
Publisher DOI:10.1007/128_2011_195
Related URLs:http://opac.nebis.ch/F/?local_base=NEBIS&CON_LNG=GER&func=find-b&find_code=SYS&request=007055929
Other Identification Number:ISI:000301170900004
Citations:Web of Science®. Times Cited: 26
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Scopus®. Citation Count: 24

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