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Nature materials, ISSN 1476-4660, 2016, Volume 16, Issue 4, pp. 461 - 466
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 07/2016, Volume 138, Issue 29, pp. 9041 - 9044
Journal Article
Journal of catalysis, ISSN 0021-9517, 2015, Volume 321, Issue C, pp. 39 - 50
[Display omitted] •First, principles based microkinetic model developed for the HDO of guaiacol on Ru... 
Microkinetic modeling | Lignin | Guaiacol | Ruthenium | Hydrodeoxygenation | Deoxygenation | Density functional theory | ENERGY | ACCURATE | CHEMISTRY, PHYSICAL | ENGINEERING, CHEMICAL | OIL | FINDING SADDLE-POINTS | PHASE HYDRODEOXYGENATION | CATALYSTS
Journal Article
Organic & biomolecular chemistry, ISSN 1477-0539, 2010, Volume 8, Issue 14, pp. 3118 - 3127
Herein, we provide an account of the activation strain model of chemical reactivity and its recent applications... 
TRANSITION-STATE ENERGY | H-H | 1,3-DIPOLAR CYCLOADDITIONS | REACTION COORDINATE | NUCLEOPHILIC-SUBSTITUTION | CHEMISTRY, ORGANIC | C-CL BONDS | REACTION BARRIERS | DENSITY-FUNCTIONAL THEORY | OXIDATIVE ADDITION | REDUCTIVE ELIMINATION
Journal Article
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 2015, Volume 5, Issue 4, pp. 324 - 343
Journal Article
Physical review letters, ISSN 1079-7114, 2015, Volume 115, Issue 13, p. 137403
Quantum effects of plasmonic phenomena have been explored through ab initio studies, but only for exceedingly small metallic nanostructures, leaving most... 
DENSITY | AG-CLUSTERS | RESONANCE | PHYSICS, MULTIDISCIPLINARY | SILVER | SURFACE | OPTICS | DEPENDENCE | Electrodynamics | Metal surfaces | Dipoles | Mathematical analysis | Mathematical models | Dimers | Plasmonics | Three dimensional
Journal Article
Journal of Catalysis, ISSN 0021-9517, 01/2016, Volume 333, Issue C, pp. 171 - 183
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2005, Volume 123, Issue 2, pp. 024101 - 024101-7
Intermolecular interactions are of great importance in chemistry but are difficult to model accurately with computational methods... 
DISPERSION ENERGY COEFFICIENTS | DIMER | AB-INITIO | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | DIPOLE PROPERTIES | CHEMISTRY, PHYSICAL | SYSTEMS | BASIS-SET | VAN-DER-WAALS | OSCILLATOR STRENGTH PROPERTIES
Journal Article