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2009, ISBN 9780521898638, Volume 9780521898638, x, 567
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical... 
Molecular dynamics - Computer simulation | Molecular dynamics
Book
Current Opinion in Structural Biology, ISSN 0959-440X, 04/2016, Volume 37, pp. 29 - 45
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 02/2009, Volume 42, Issue 2, pp. 326 - 334
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 08/2018, Volume 24, Issue 48, pp. 12716 - 12721
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2018, Volume 8, Issue 4, pp. e1360 - n/a
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 03/2006, Volume 110, Issue 8, pp. 3685 - 3691
The structure, dynamical, and electronic properties of liquid water utilizing different hybrid density functionals were tested within the plane wave framework... 
WANNIER FUNCTIONS | ENERGY | TEMPERATURE | APPROXIMATION | 1ST PRINCIPLES SIMULATIONS | AB-INITIO | CHEMISTRY, PHYSICAL | BONDING PROPERTIES | PHASE-EQUILIBRIA | EXCHANGE | HARTREE-FOCK | Algorithms | Hydrogen Bonding | Diffusion | Computer Simulation | Molecular Conformation | Water - chemistry | Molecular dynamics | Water chemistry | Polarization (Light) | Research | Analysis
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 03/2015, Volume 21, Issue 10, pp. 4049 - 4055
Ab initio molecular dynamics (MD) simulations of the solvation of LiI3 in four different solvents (water, methanol, ethanol, and acetonitrile) are employed to... 
photoelectron spectroscopy | solvent effects | ab initio calculations | molecular dynamics | hydrogen bonds | Molecular dynamics | Ab initio calculations | Hydrogen bonds | Photoelectron spectroscopy | Solvent effects | Spectrum analysis
Journal Article