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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 reactions, by unifying molecular dynamics... 
Computer simulation | Molecular dynamics | Molecular dynamics - Computer simulation
Book
The Journal of chemical physics, ISSN 1089-7690, 2018, Volume 148, Issue 10, p. 104302
We present an investigation of vibrational features in water clusters performed by means of our recently established divide-and-conquer semiclassical approach... 
DIPOLE-MOMENT SURFACES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SIZE-SELECTED WATER | CAVITY RINGDOWN SPECTROSCOPY | VIBRATIONAL-ENERGY LEVELS | PROTON-TRANSFER | TRANSFERABLE INTERACTION MODELS | POTENTIAL-ENERGY | HYDROGEN-BOND BREAKING | INITIAL-VALUE REPRESENTATION
Journal Article
Applied surface science, ISSN 0169-4332, 2018, Volume 450, pp. 180 - 189
...) epitaxial islands atop-N atoms. Density-functional ab initio molecular dynamics (AIMD) simulations are carried out to determine Cu adatom and admolecule transport... 
Titanium nitride | Mass transport | Ab initio molecular dynamics | Nucleation | Copper | Diffusion barriers | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | CHEMISTRY, PHYSICAL | HARD | TI-ZR-N | FILMS | GROWTH | GRAIN-BOUNDARY | DIFFUSION | RANGE OSCILLATORY INTERACTION | MATERIALS SCIENCE, COATINGS & FILMS
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 03/2015, Volume 21, Issue 10, pp. 4049 - 4055
Journal Article
The European Physical Journal B, ISSN 1434-6028, 10/2016, Volume 89, Issue 10, pp. 1 - 7
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 02/2015, Volume 17, Issue 5, pp. 3383 - 3393
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2016, Volume 18, Issue 41, pp. 28704 - 28725
Molecular dynamics simulation of the water–copper interface have been carried out using high-dimensional neural network potential based on density functional theory. Solid... 
POTENTIAL-ENERGY SURFACES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COMPUTER-SIMULATIONS | METAL | ICE | DENSITY-FUNCTIONAL THEORY | CATION/WATER INTERACTIONS | ADSORPTION | ELECTROCHEMICAL DOUBLE-LAYER | Water chemistry | Molecular structure | Hydration | Computer simulation | Neural networks | Molecular dynamics | Copper | Dispersion
Journal Article
Journal of physics. Condensed matter, ISSN 1361-648X, 2018, Volume 30, Issue 46, p. 465002
.... We apply a suite of modeling techniques, ranging from electronic density functional theory, to classical molecular dynamics (MD... 
water desorption | molecular dynamics | density functional theory | pulsed power | DFT PLUS U | PHYSICS, CONDENSED MATTER | ENERGY | AB-INITIO | ALPHA-FE2O3 | TPD | IRON | ADSORPTION | STAINLESS-STEEL | FORCE-FIELD | DENSITY-FUNCTIONAL THEORY | CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 02/2015, Volume 17, Issue 5, pp. 3383 - 3393
.... In order to fill this gap, we developed a ReaxFF interatomic potential to describe Li-S interactions and performed molecular dynamics (MD... 
Journal Article
Chemical engineering science, ISSN 0009-2509, 02/2017, Volume 158, pp. 234 - 244
...® perfluorosulfonic acid membranes with various water uptake values on the channel size, a series of molecular dynamics simulations based on an all-atom force field were conducted... 
Molecular dynamics simulation | Hydrated proton | Hydrogen bonding | Hyfion | POLYMER ELECTROLYTE MEMBRANES | AB-INITIO | SULFONIC-ACID | ENGINEERING, CHEMICAL | TRANSPORT | TEMPERATURE | NAFION MEMBRANES | LIQUID WATER | SIMULATIONS | EXCHANGE | FUEL-CELL MEMBRANES | Hyfion (R)
Journal Article
Acta materialia, ISSN 1359-6454, 2016, Volume 111, Issue C, pp. 357 - 365
A path for homogeneous γ hydride formation in hcp α-Zr, from solid solution to the ζ and then the γ hydride, was demonstrated using molecular static calculations and molecular dynamic simulations with the charge-optimized many-body... 
SYSTEM | ZIRCONIUM HYDRIDE | HYDROGEN | PRECIPITATION | THERMODYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | AB-INITIO | INTERATOMIC POTENTIALS | ZIRCALOY-4 | Hydrogen storage | Shear | Mathematical analysis | Slip | Molecular dynamics | Formations | Transformations | Hydrides | hydride | MATERIALS SCIENCE | zirconium | molecular dynamics | NUCLEAR FUEL CYCLE AND FUEL MATERIALS
Journal Article