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.
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 > Institute of Physical Chemistry|
|Deposited On:||16 Oct 2012 16:11|
|Last Modified:||30 Nov 2013 16:33|
|Series Name:||Topics in current chemistry|
|Other Identification Number:||ISI:000301170900004|
|Citations:||Web of Science®. Times Cited: 21|
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