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2011, 2nd ed., Numerical insights, ISBN 9781439836415, Volume 7., xvi, 204 p.4.
Book
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
Astrophysical Journal Letters, ISSN 2041-8205, 04/2013, Volume 767, Issue 1, p. L6
We present an overview of four ab initio axisymmetric core-collapse supernova simulations employing detailed spectral neutrino transport computed with our... 
neutrinos | supernovae: general | radiative transfer | RADIANT HEAT TRANSFER | AXIAL SYMMETRY | ASYMMETRY | EXPLOSIONS | INSTABILITY | ASTROPHYSICS, COSMOLOGY AND ASTRONOMY | CONVECTION | KINETIC ENERGY | MASS | NEUTRINOS | SIMULATION | SUPERNOVAE
Journal Article
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, ISSN 1539-3755, 12/2011, Volume 84, Issue 6, p. 061401
We consider a nanodimer in solution with asymmetric thermal properties that shows self-propelled motion. One monomer of the nanodimer can be heated to a fixed... 
PHYSICS, FLUIDS & PLASMAS | MULTIPARTICLE COLLISION DYNAMICS | POLYMER-SOLUTIONS | PHYSICS, MATHEMATICAL | THERMAL-DIFFUSION | SOLVENT | MOLECULES | Models, Molecular | Motion | Temperature | Kinetics | Nanostructures | Dimerization
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2010, Volume 132, Issue 5, pp. 1526 - 1528
To date, the slowest-folding proteins folded ab initio by all-atom molecular dynamics simulations have had folding times in the range of nanoseconds to... 
TRANSITION | HETEROGENEITY | DYNAMICS | DESIGN | CHEMISTRY, MULTIDISCIPLINARY | KINETICS | Markov Chains | Arabidopsis - chemistry | Transcription Factors - chemistry | Time Factors | Protein Conformation | Molecular Dynamics Simulation | Protein Folding | Molecular dynamics | Usage | Solvation | Chemical reaction, Rate of | Protein folding | Analysis
Journal Article
Current Opinion in Structural Biology, ISSN 0959-440X, 10/2008, Volume 18, Issue 5, pp. 630 - 640
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2015, Volume 36, Issue 20, pp. 1536 - 1549
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 10/2013, Volume 110, Issue 44, pp. 17874 - 17879
Journal Article