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Science, ISSN 0036-8075, 04/2016, Volume 352, Issue 6281, pp. 32 - 33
  The SN2 nucleophilic substitution reaction, X- + RY [arrow right] XR + Y-, is a paradigm reaction in organic chemistry . The modern understanding of the SN2... 
GAS-PHASE | CHEMICAL-DYNAMICS SIMULATIONS | MECHANISM | MULTIDISCIPLINARY SCIENCES | NUCLEOPHILIC-SUBSTITUTION | Organic chemistry | Chemical reactions
Journal Article
Applied Energy, ISSN 0306-2619, 02/2020, Volume 259, p. 114205
Journal Article
Current Opinion in Colloid & Interface Science, ISSN 1359-0294, 12/2019, Volume 44, pp. 208 - 219
Ultrafast spectroscopy and stochastic dynamics studies of chemical dynamics in solution with high resolution in both space and time have been undertaken for... 
Brownian motion | Ultrafast spectroscopy | Optical tweezers | Chemical dynamics
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 08/2019, Volume 123, Issue 32, pp. 6911 - 6920
We present a theoretical study of the hydrogen abstraction reaction from 2-propanol by ground-state oxygen atoms. First, ab initio calculations are used to... 
CHEMISTRY, PHYSICAL | ATOMS | ENERGY | O(P-3) | CHEMICAL-DYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 04/2014, Volume 47, Issue 4, pp. 1155 - 1164
To design functional photoactive materials for a variety of technological applications, researchers need to understand their electronic properties in detail... 
POLYMERS | LOCALIZATION | EXCITATIONS | ELECTRONIC COHERENCE | UNIDIRECTIONAL ENERGY-TRANSFER | SIMULATIONS | TRANSITIONS | CHEMICAL-DYNAMICS | CHEMISTRY, MULTIDISCIPLINARY | CARBON NANOTUBES | ELECTROLUMINESCENCE | Couplings | Computation | Dynamics | Molecular dynamics | Mathematical models | Excitation | Energy transfer | Dynamical systems
Journal Article
Physical Review Letters, ISSN 0031-9007, 04/2007, Volume 98, Issue 17
Size dependent hole dynamics are measured in colloidal CdSe quantum dots for a specific state-to-state excitonic transition. These experiments show that the... 
INTRABAND RELAXATION | ELECTRON | SIZE DEPENDENCE | PHYSICS, MULTIDISCIPLINARY | NANOCRYSTALS | ENERGY RELAXATION | CDSE | CHEMICAL-DYNAMICS
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 3/2014, Volume 111, Issue 12, pp. 4397 - 4402
Alan Turing, in "The Chemical Basis of Morphogenesis" [Turing AM (1952) Philos Trans R Soc Lond 237(641):37—72], described how, in circular arrays of identical... 
Morphogenesis | Bromine | Emulsions | Chemical reactions | Drop size | Reaction-diffusion systems | Modeling | Parametric models | Chemicals | Cells | SYNCHRONIZATION | MULTIDISCIPLINARY SCIENCES | chemical dynamics | PATTERNS | MODEL | pattern formation | nonlinear dynamics | chemical oscillations | Cell research | Morphometrics (Biology) | Research
Journal Article
SCIENCE, ISSN 0036-8075, 08/2012, Volume 337, Issue 6098, pp. 1066 - 1069
Bimolecular reactions in Earth's atmosphere are generally assumed to proceed between reactants whose internal quantum states are fully thermally relaxed. Here,... 
GASES | KINETICS | MULTIDISCIPLINARY SCIENCES | MASTER EQUATION | CHEMISTRY | RADICALS | REACTION DYNAMICS | CHLORINE ATOM | CHEMICAL-DYNAMICS | PHASE BIMOLECULAR REACTIONS
Journal Article
Molecular Physics, ISSN 0026-8976, 04/2017, Volume 115, Issue 7, pp. 860 - 868
A classical study for constructing potential energy surface from ab initio electronic energy of molecular fragments was presented for HCN − + H reaction and... 
interstellar medium chemistry | interpolation | combustion | kinetics isotope effects | Chemical dynamics
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2013, Volume 139, Issue 12, p. 124102
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension... 
QUANTUM DYNAMICS | MECHANICS | ENERGY | ELECTRONIC-TRANSITIONS | TRAJECTORIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REPRESENTATION | CHEMICAL-DYNAMICS | SCATTERING
Journal Article
Physical Review Letters, ISSN 0031-9007, 01/2018, Volume 120, Issue 5
The fate of vibrational energy in the collision of methane (CH4) in its antisymmetric C-H stretch vibration (upsilon(3)) with a Ni(111) surface has been... 
EXCITED MOLECULES | POLYATOMIC-MOLECULES | METHANE | PHYSICS, MULTIDISCIPLINARY | QUANTUM | MODE | REACTIVITY | CHEMISTRY | RELAXATION | CHEMICAL-DYNAMICS | DISSOCIATIVE CHEMISORPTION
Journal Article
Nature Photonics, ISSN 1749-4885, 03/2014, Volume 8, Issue 3, pp. 195 - 204
The emerging application of attosecond techniques to molecular systems allows the role of electronic coherence in the control of chemical reactions to be... 
SITE-SELECTIVE REACTIVITY | MULTIELECTRON DYNAMICS | HIGH-HARMONIC-GENERATION | PEPTIDE CATIONS | PHYSICS, APPLIED | ULTRAFAST CHARGE MIGRATION | ELECTRON-CORRELATION | X-RAY | THRESHOLD IONIZATION | OPTICS | CHEMICAL-DYNAMICS | HIGH-ORDER HARMONICS | Molecular structure | Ionization | Coherence | Molecular dynamics | Charge | Electronics | Proposals | Dynamical systems
Journal Article
Nano Letters, ISSN 1530-6984, 11/2015, Volume 15, Issue 11, pp. 7408 - 7413
Journal Article
PHYSICAL REVIEW LETTERS, ISSN 0031-9007, 04/2014, Volume 112, Issue 15
We simulate the scattering of O-2 from Ag(111) with classical dynamics simulations performed on a six-dimensional potential energy surface calculated within... 
OXYGEN | N-2 | PHYSICS, MULTIDISCIPLINARY | O-2 | FORCES | METAL-SURFACES | ADSORPTION | CHEMICAL-DYNAMICS
Journal Article
CHEMICAL SCIENCE, ISSN 2041-6520, 02/2019, Volume 10, Issue 7, pp. 2159 - 2170
Among the array of complex terpene-forming carbocation cyclization/rearrangement reactions, the socalled "triple shift" reactions are among the most... 
ENERGY | CHEMICAL-DYNAMICS SIMULATIONS | REACTION COORDINATE | MECHANISM | BIOSYNTHESIS | RING FORMATION | TRANSITION-STATE | NONSTATISTICAL DYNAMICS | CHEMISTRY, MULTIDISCIPLINARY | CYCLIZATION | ELECTRONIC-STRUCTURE
Journal Article
The journal of physical chemistry. A, ISSN 1089-5639, 12/2019, Volume 123, Issue 50, pp. 10663 - 10675
The unimolecular dissociation of a benzene-hexafluorobenzene complex at 1000, 1500, and 2000 K is studied inside a bath of 1000 N molecules kept at 300 K using... 
CHEMICAL-DYNAMICS SIMULATIONS | EXCITATION | VIBRATIONALLY EXCITED PYRAZINE | TEMPERATURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | N-2 BATH | CHEMISTRY, PHYSICAL | TRAJECTORY CALCULATIONS | STATE | COLLISIONAL RELAXATION | DEACTIVATION | MOLECULES
Journal Article
Proceedings of the National Academy of Sciences, ISSN 0027-8424, 03/2014, Volume 111, Issue 12, pp. 4397 - 4402
Turing proposed that intercellular reaction-diffusion of molecules is responsible for morphogenesis. The impact of this paradigm has been profound. We exploit... 
chemical dynamics | Physical Sciences | pattern formation | nonlinear dynamics | chemical oscillations
Journal Article
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