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Journal of the American Chemical Society, ISSN 0002-7863, 11/2016, Volume 138, Issue 46, pp. 15167 - 15176
The regiochemistry of the nitration of toluene by NO2 +BF4 – in dichloromethane is accurately predicted from trajectories in explicit solvent. Simpler models... 
ELECTROPHILIC AROMATIC-SUBSTITUTION | ENERGY | MECHANISM | STEREOCHEMISTRY | INTERMEDIATE | VINYLCYCLOPROPANE-CYCLOPENTENE REARRANGEMENT | NONSTATISTICAL DYNAMICS | POINT | SELECTIVITY | CHEMISTRY, MULTIDISCIPLINARY | TRANSITION-STATE THEORY | Molecular dynamics | Nitration | Usage
Journal Article
Angewandte Chemie (International ed.), ISSN 1433-7851, 2009, Volume 48, Issue 48, pp. 9156 - 9159
...) and trajectory studies accurately predict the selectivity. In an extension of the dynamic matching idea of Carpenter, the product formed is determined by the direction of motion passing through the transition state... 
selectivity | cycloaddition | transition states | molecular dynamics | trajectories | Transition states | Molecular dynamics | Cycloaddition | Selectivity | Trajectories | RIDGE INFLECTION POINT | MECHANISM | STEREOCHEMISTRY | CHEMISTRY, MULTIDISCIPLINARY | TRANSITION-STATE THEORY | REARRANGEMENT | CYCLOADDITIONS | INTERMEDIATE | ORBITAL SYMMETRY | CYCLOPENTADIENE | NONSTATISTICAL DYNAMICS | Models, Molecular | Molecular Structure | Kinetics | Models, Chemical
Journal Article
Bulletin of the Chemical Society of Japan, ISSN 0009-2673, 10/2012, Volume 85, Issue 10, pp. 1112 - 1119
.... Molecular dynamics simulations for the reactions of 1 revealed that trajectories from the reactant state mostly gave the bridged cation as expected from the MO... 
SUBSTITUTION | ENERGY | ELECTRON-TRANSFER | TRAJECTORIES | KETYL RADICAL-ANIONS | TRANSITION-STATE | SERVES 2 MECHANISMS | NONSTATISTICAL DYNAMICS | CHEMISTRY, MULTIDISCIPLINARY | BIFURCATION | INITIO MOLECULAR-DYNAMICS
Journal Article
Faraday discussions, ISSN 1359-6640, 2010, Volume 145, pp. 327 - 340
.../b912261n Interrogation of a dynamic multi-catalyst ensemble in asymmetric catalysis Julian Eastoe, Ian J. S. Fairlamb, Jesús M. FernándezHernández, Emane Filali, John... 
Journal Article
Faraday Discussions, ISSN 1359-6640, 1/2010, Volume 145, pp. 327 - 34
The reaction of oximes to amides, known as the Beckmann rearrangement, may undergo fragmentation to form carbocations + nitriles instead of amides when the... 
BRANCHING RATIO | ENERGY | ELECTRON-TRANSFER | KETYL RADICAL-ANIONS | GAS-PHASE | CHEMISTRY, PHYSICAL | TRANSITION-STATE | SERVES 2 MECHANISMS | NONSTATISTICAL DYNAMICS | S(N)2 REACTION | INITIO MOLECULAR-DYNAMICS
Journal Article
Chemical science (Cambridge), ISSN 2041-6539, 2019, Volume 10, Issue 7, pp. 2159 - 2170
Coupling multiple 1, -shifts in reactions of biosynthetically relevant carbocations defies previous limits on the concertedness of multiple chemical events.... 
ENERGY | CHEMICAL-DYNAMICS SIMULATIONS | REACTION COORDINATE | MECHANISM | BIOSYNTHESIS | RING FORMATION | TRANSITION-STATE | NONSTATISTICAL DYNAMICS | CHEMISTRY, MULTIDISCIPLINARY | CYCLIZATION | ELECTRONIC-STRUCTURE
Journal Article