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Journal of Catalysis, ISSN 0021-9517, 01/2016, Volume 333, pp. 217 - 226
[Display omitted] •A first principles kinetic Monte Carlo study of the water gas shift reaction on Cu(111).•The associative mechanism (carboxyl intermediate)... 
Simulations | Mechanisms | Copper surface | Kinetic Monte Carlo | Associative | Microkinetic model | Carboxyl | Redox | Density functional theory | Water gas shift reaction | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | COPPER | ENGINEERING, CHEMICAL | METALS | SUPPORTED CU | EXCHANGE | CATALYSTS | WAVE BASIS-SET | SURFACES | Density functionals | Monte Carlo method | Specific gravity
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 06/2018, Volume 30, Issue 29, p. 295901
Journal Article
Applied Surface Science, ISSN 0169-4332, 05/2019, Volume 475, pp. 720 - 728
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 01/2018, Volume 30, Issue 3, p. 035903
Diffusion of Si atom and vacancy in the A2-phase of alpha-Fe-Si alloys in the ferromagnetic state, with and without magnetic order and in various temperature... 
Fe-Si alloys | point defect diffusion | silicon steels | vacancy diffusion | silicon diffusion | kinetic Monte Carlo | magnetic materials | VACANCY FORMATION ENERGY | PHYSICS, CONDENSED MATTER | SOLID-SOLUTIONS | AB-INITIO | IRON | SOLUTE DIFFUSION | PRECIPITATION | 1ST-PRINCIPLES | HIGH-SILICON STEEL | MAGNETIC-PROPERTIES | PURE | Vacancy Diffusion | Kinetic Monte Carlo | Silicon Steels | AKSOME | Alloys
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2015, Volume 11, Issue 8, pp. 3919 - 3931
Journal Article
Computer Physics Communications, ISSN 0010-4655, 07/2014, Volume 185, Issue 7, pp. 2138 - 2150
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2012, Volume 33, Issue 7, pp. 757 - 766
First principles‐based kinetic Monte Carlo (kMC) simulations are performed for the CO oxidation on RuO2(110) under steady‐state reaction conditions. The... 
oxidation catalysis | kinetic Monte Carlo simulations | surface chemistry | chemical kinetics | heterogeneous catalysis | CO oxidation | AUGMENTED-WAVE METHOD | PRESSURE GAP | RUTHENIUM | MODEL | CHEMISTRY, MULTIDISCIPLINARY | PHASE | METALS | SPECTROSCOPY | SURFACE | EFFICIENCY
Journal Article
Fuel, ISSN 0016-2361, 10/2018, Volume 230, pp. 18 - 26
•Boltzmann-Monte-Carlo-Percolation (BMCP) model is established for pyrolysis.•BMCP model estimate bonds’ and products’ distribution from initial... 
Percolation theory | Modeling | Volatile reaction | Coal pyrolysis | Boltzmann-Monte-Carlo | PRODUCT EVOLUTION | TAR | ENERGY & FUELS | THERMAL-DECOMPOSITION | HEATING RATE | DISTRIBUTIONS | ENGINEERING, CHEMICAL | PRESSURE | DEVOLATILIZATION | KINETICS | CLUSTER SIZE | FLASH PYROLYSIS | Pyrolysis | Algorithms | Bonds | Analysis
Journal Article
Proceedings of the Combustion Institute, ISSN 1540-7489, 2019, Volume 37, Issue 1, pp. 613 - 620
The current work expands on a recently proposed principle concerning the combustion chemistry of multicomponent real fuels. The principle of large (fuel)... 
Kinetic modeling | Monte Carlo | Multicomponent fuel | Principle of large component number | ENGINEERING, CHEMICAL | THERMODYNAMICS | ENERGY & FUELS | JET | CHEMISTRY | IGNITION | PHYSICS-BASED APPROACH | ENGINEERING, MECHANICAL | Monte Carlo method | Combustion | Models | Mechanical engineering | Analysis | Cyclohexane
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2019, Volume 21, Issue 3, pp. 1375 - 1383
Ferroelectrics find broad applications, e.g. in non-volatile memories, but the switching kinetics in real, disordered, materials is still incompletely... 
THIN-FILMS | FIELD | BENZENE-1,3,5-TRICARBOXAMIDE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | SUPRAMOLECULAR POLYMERIZATION | POLARIZATION | THICKNESS
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 3, pp. 1375 - 1383
Ferroelectrics find broad applications, e.g. in non-volatile memories, but the switching kinetics in real, disordered, materials is still incompletely... 
Naturvetenskap | Natural Sciences | Theoretical Chemistry | Kemi | Teoretisk kemi | Chemical Sciences
Journal Article