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Chemistry – A European Journal, ISSN 0947-6539, 05/2003, Volume 9, Issue 10, pp. 2173 - 2192
The energetics of the stationary points of the gas‐phase reactions CH3X+F−→CH3F+X− (X=F, Cl, CN, OH, SH, NH2 and PH2) have been definitively computed using... 
ab initio calculations | energy decomposition | SAPT | nucleophilic substitution | focal point | Focal point | Ab initio calculations | Energy decomposition | Nucleophilic substitution
Journal Article
Journal of High Energy Physics, ISSN 1126-6708, 2/2015, Volume 2015, Issue 2, pp. 1 - 29
We describe a new set of gauge configurations generated within the CLS effort. These ensembles have N f = 2 + 1 flavors of non-perturbatively improved Wilson... 
Lattice Gauge Field Theories | Lattice QCD | Quantum Physics | Quantum Field Theories, String Theory | Classical and Quantum Gravitation, Relativity Theory | Physics | Elementary Particles, Quantum Field Theory | ALGORITHM | STRANGE QUARK MASS | PHYSICS, PARTICLES & FIELDS | Physics - High Energy Physics - Lattice
Journal Article
Journal Article
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2001, Volume 105, Issue 50, pp. 11327 - 11346
The B3LYP, BLYP, and BP86 variants of density functional theory, in conjunction with double and triple ζ basis sets, have been examined for SN2 reactions of... 
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2016, Volume 18, Issue 44, pp. 30612 - 30621
The F +HOCH3 -> HF + OCH3 reaction is a system with 15 internal degrees of freedom that can provide a benchmark for the development of theory for increasingly... 
FLUORINE-ATOMS | METHOXY RADICAL YIELDS | INFRARED CHEMILUMINESCENCE | HYDROGEN ABSTRACTION | FLUORINE+METHANOL REACTION | POTENTIAL-ENERGY SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LASER-INDUCED FLUORESCENCE | GAS-PHASE | CHEMISTRY, PHYSICAL | BASIS-SET CONVERGENCE | PHOTOELECTRON-SPECTROSCOPY
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 7/2012, Volume 14, Issue 31, pp. 1891 - 1895
Following the H + H 2 and F + H 2 reactions, the fluorine atom - water system has the potential to become one of the best understood chemical reactions.... 
ADIABATIC CONNECTION | THERMOCHEMICAL KINETICS | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHARGE-TRANSFER STATES | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | NONCOVALENT INTERACTIONS | ADJUSTABLE-PARAMETERS | HARTREE-FOCK | GENERALIZED GRADIENT APPROXIMATION | GAUSSIAN-BASIS SETS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2010, Volume 114, Issue 50, pp. 13198 - 13212
A systematic investigation of the X−Ge−CY3 (X = H, F, Cl, Br, and I; Y = F, Cl, Br, and I) species is carried out using density functional theory. The basis... 
A: Molecular Structure, Quantum Chemistry, General Theory | ANIONS | DENSITY | ROOM-TEMPERATURE | ELEMENTS | MOLECULAR CALCULATIONS | EFFECTIVE CORE POTENTIALS | THERMOCHEMISTRY | CARBENES | HYDRIDES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2018, Volume 14, Issue 10, pp. 5118 - 5127
Various types of hydrogen bonds have been recognized during the past century. In this research, a new type of noncovalent interaction, the dipole-induced... 
Perturbation theory | Hydrogen bonds | Periodic table | Alkali metals | Chemical bonds | Cesium | Lithium | Dipole moments | Fluorides | Rubidium | Charge distribution
Journal Article