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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
International Journal of Quantum Chemistry, ISSN 0020-7608, 08/2015, Volume 115, Issue 16, pp. 1074 - 1083
Quantum mechanics‐based ab initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time evolution of materials.... 
ab initio molecular dynamics | fingerprint | adaptive | accelerate | machine learning | DESIGN | QUANTUM SCIENCE & TECHNOLOGY | APPROXIMATION | HIGH-THROUGHPUT | SEARCH | CRYSTAL-STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | SIMULATION | DISCOVERY | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | APPLICABILITY | Machine learning
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 09/2009, Volume 80, Issue 11
The Young's modulus of graphene is investigated through the intrinsic thermal vibration in graphene which is "observed" by molecular dynamics and the results... 
PHYSICS, CONDENSED MATTER | ELASTIC PROPERTIES | WALLED CARBON NANOTUBES | AB-INITIO | Physics - Materials Science
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 02/2015, Volume 17, Issue 5, pp. 3383 - 3393
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2013, Volume 9, Issue 11, pp. 4959 - 4972
This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics simulations in condensed matter systems. By applying the classical path... 
INTERFACIAL ELECTRON-TRANSFER | SENSITIZED SOLAR-CELLS | MULTIPLE EXCITON GENERATION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | QUANTIZED HAMILTON DYNAMICS | CHEMISTRY, PHYSICAL | SINGLET FISSION | CDSE QUANTUM DOTS | INITIO TIME-DOMAIN | CHARGE-TRANSFER | PROTON-TRANSFER
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 05/2013, Volume 117, Issue 18, pp. 5765 - 5776
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 02/2010, Volume 81, Issue 5
Density functional theory (DFT) molecular dynamics (MD) and classical MD simulations of the principal shock Hugoniot are presented for two hydrocarbon... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | EQUATION-OF-STATE | HYDROCARBONS | AB-INITIO | LIQUID | CHEMISTRY | FORCE-FIELD | BASIS-SET | POLYETHYLENE | ALKANES
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 02/2008, Volume 112, Issue 5, pp. 1040 - 1053
To investigate the initial chemical events associated with high-temperature gas-phase oxidation of hydrocarbons, we have expanded the ReaxFF reactive force... 
ORBITAL METHODS | PROPENE OXIDATION | COMBUSTION | INTERMEDIATE TEMPERATURES | CHEMICAL-KINETICS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS SET | FLOW REACTOR | PT/US-Y ZEOLITES | THERMAL-DECOMPOSITION | Thermal properties | Methane | Xylene | Hydrocarbons | Oxidation-reduction reaction | Chemical properties | Methods | Propane
Journal Article
Computer Physics Communications, ISSN 0010-4655, 03/2014, Volume 185, Issue 3, pp. 1019 - 1026
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear... 
ab initio | Molecular dynamics | Path integral | DENSITY | STATISTICAL-MECHANICS | PRESSURE | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | PROTON | ALGORITHMS | PHYSICS, MATHEMATICAL | WATER | Electronic structure | Computer simulation | Integrals | Summaries | Mathematical models | Windows (computer programs) | Empirical analysis
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 11/2018, Volume 122, Issue 46, pp. 10535 - 10547
Lithium bis(trifluoromethanesulfonyl)imide (LiNTf2) doped ionic liquids (ILs) are investigated herein, as potential electrolytes for lithium-ion batteries, via... 
PHYSICAL-PROPERTIES | TEMPERATURE | SEMIEMPIRICAL QM METHODS | AB-INITIO | ENVIRONMENT | CHEMISTRY, PHYSICAL | X-RAY-SCATTERING | FORCE-FIELD | SALTS | CONFORMATIONAL EQUILIBRIUM | ELECTRONIC-STRUCTURE
Journal Article
Physical Review Letters, ISSN 0031-9007, 03/2015, Volume 114, Issue 11, pp. 117202 - 117202
Ferropericlase, (Mg,Fe)O, is the second-most abundant mineral of Earth's lower mantle. With increasing pressure, the Fe ions in the material begin to collapse... 
TRANSITION | EARTHS LOWER MANTLE | MAGNESIOWUSTITE | HIGH-PRESSURE | PHYSICS, MULTIDISCIPLINARY | CONDUCTIVITY | AB-INITIO | TOTAL-ENERGY CALCULATIONS | IRON | (MG,FE)O | WAVE BASIS-SET | Earth | Phase diagrams | Electrical resistivity | Earth mantle | Resistivity | Molecular dynamics | Minerals | Crossovers | Physics - Materials Science
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2015, Volume 11, Issue 3, pp. 1145 - 1154
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 2015, Volume 137, Issue 9, pp. 3411 - 3420
In this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode.... 
COMPLEX | ELECTROCHEMICAL WINDOWS | ORGANIC-SOLVENTS | LITHIUM BATTERIES | AB-INITIO | ENERGY-STORAGE | FORCE-FIELD | SIMULATIONS | POLYMER ELECTROLYTES | SOLVATION | CHEMISTRY, MULTIDISCIPLINARY | Molecular dynamics | Magnesium | Chemical properties | Research | Quantum theory | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 02/2011, Volume 115, Issue 5, pp. 2038 - 2046
Interfacial water properties at the alumina surface were investigated via all-atom equilibrium molecular dynamics simulations at ambient temperature.... 
OXYHYDROXIDE | MATERIALS SCIENCE, MULTIDISCIPLINARY | ALPHA-ALUMINA | AB-INITIO | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ALPHA-AL2O3 0001 SURFACE | VIBRATIONAL-SPECTRA | SIMULATION | ADSORPTION | AQUEOUS-SOLUTION | MODELS | SILICA | HYDROGEN | DISTRIBUTION | ORIENTATION | SUBSTRATES | 08 HYDROGEN | AMBIENT TEMPERATURE | HYDRATION | WATER
Journal Article