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Journal of Computational Chemistry, ISSN 0192-8651, 07/2015, Volume 36, Issue 20, pp. 1550 - 1561
Reactive force fields make low‐cost simulations of chemical reactions possible. However, optimizing them for a given chemical system is difficult and... 
ReaxFF | genetic algorithms | reactive force fields | global optimization | Global optimization | Reactive force fields | Genetic algorithms | MOLECULAR-DYNAMICS | EVOLUTIONARY STRATEGIES | SIMULATION | CHEMISTRY, MULTIDISCIPLINARY | EMPIRICAL POTENTIALS | GENETIC ALGORITHM | DENSITY | WATER CLUSTERS | SILICON CLUSTERS | REAXFF MODELS | GEOMETRY OPTIMIZATION
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2013, Volume 34, Issue 25, pp. 2178 - 2189
Journal Article
Journal of the American Ceramic Society, ISSN 0002-7820, 03/2020, Volume 103, Issue 3, pp. 1600 - 1614
Journal Article
Journal of Non-Crystalline Solids, ISSN 0022-3093, 01/2016, Volume 431, Issue C, pp. 103 - 111
Journal Article
Journal of Molecular Graphics and Modelling, ISSN 1093-3263, 04/2013, Volume 41, pp. 1 - 11
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2015, Volume 11, Issue 5, pp. 2156 - 2166
Graphitic carbon is still the most ubiquitously used anode material in Li-ion batteries. In spite of its ubiquity, there are few theoretical studies that fully... 
TRANSITION | REAXFF | 1ST-PRINCIPLES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GRAPHENE | ELECTRODES | CHEMISTRY, PHYSICAL | GRAPHITE | DIFFUSION | MOLECULAR-DYNAMICS SIMULATIONS | LITHIUM STORAGE | INTERCALATION COMPOUNDS | ENERGY STORAGE | carbon onions | Li intercalation | Li-ion battery | graphite | Li diffusion | reactive force-field | graphene | supercapacitor
Journal Article
Fuel Processing Technology, ISSN 0378-3820, 11/2016, Volume 152, pp. 132 - 139
n-Octanol is a new promising fuel which is considered as an alternative to conventional diesel. In order to understand the combustion characteristics of... 
Molecular dynamics | n-Octanol | Oxidation | Reactive force field | Formaldehyde | Ethylene | MOLECULAR-DYNAMICS | HYDROCARBONS | EMISSIONS | ENERGY & FUELS | BIOFUELS | ENGINEERING, CHEMICAL | REAXFF | BIODIESEL PRODUCTION | CHEMICALS | FUEL | CHEMISTRY, APPLIED | CATALYSTS | Combustion | Superoxide | Hydroxides
Journal Article
Applied Surface Science, ISSN 0169-4332, 05/2018, Volume 439, Issue C, pp. 1103 - 1110
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 01/2020
Journal Article
Fuel, ISSN 0016-2361, 12/2017, Volume 210, pp. 58 - 66
•Zhundong coal pyrolysis was studied using ReaxFF-MD method.•Secondary reactions of tar occur at high temperatures.•The pathways of secondary reactions of tar... 
Secondary reactions | Pyrolysis | Zhundong coal | Reactive force field | COMBUSTION | ENERGY & FUELS | DEPOSITION | BEHAVIOR | BROWN-COAL | TARS | MODEL | HEATING RATE | ENGINEERING, CHEMICAL | EVOLUTION | KINETICS | Molecular dynamics | Polymerization | Coal conversion | Evolutionary biology | Analysis | Combustion
Journal Article
Physics Letters A, ISSN 0375-9601, 11/2019, Volume 383, Issue 33, p. 125955
Models that are developed to investigate lithiation-induced stress in high-volume-change electrodes are often based on continuum approaches with simplifying... 
Silicon nanopillars | Anisotropic lithiation | Stress generation | Reactive force field | OXIDATION | PHYSICS, MULTIDISCIPLINARY | MODEL | DEFORMATION | FRACTURE | EVOLUTION | LITHIUM | NANOWIRES | ELECTROCHEMICAL LITHIATION
Journal Article