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1997, ISBN 9780444825964, 341
This book celebrates the career and scientific accomplishments of Professor David Buckingham, who is due to retire from his Chair at Cambridge University in... 
Buckingham, A. D | Molecules | Congresses | Physics
eBook
Faraday Discussions, ISSN 1359-6640, 01/2018, Volume 212, pp. 9 - 32
This Spiers Memorial Lecture discusses quantum effects that can be calculated and observed in the chemical reactions of small molecules. This includes quantum... 
Polyatomic molecules | Organic chemistry | Resonance scattering | Chemical reactions | Rotational states | Quantum tunnelling
Journal Article
ISSN 1359-6640, 12/2018, Volume 212, pp. 9 - 32
This Spiers Memorial Lecture discusses quantum effects that can be calculated and observed in the chemical reactions of small molecules. This includes quantum... 
Journal Article
Chemical Society (Great Britain). Chemical Society Reviews, ISSN 0306-0012, 01/2017, Volume 46, Issue 24, pp. 7625 - 7649
This review surveys quantum scattering calculations on chemical reactions of polyatomic molecules in the gas phase published in the last ten years. These... 
Polyatomic molecules | Chemical reactions | Rate constants | Mathematical analysis | Scattering | Quantum mechanics
Journal Article
Faraday discussions, ISSN 1359-6640, 2018, Volume 212, pp. 9 - 32
This Spiers Memorial Lecture discusses quantum effects that can be calculated and observed in the chemical reactions of small molecules. This includes quantum... 
RATE-CONSTANT CALCULATIONS | ABSTRACTION REACTION | INITIO RATE CONSTANTS | TEMPERATURE-DEPENDENCE | POTENTIAL-ENERGY SURFACE | DIFFERENTIAL CROSS-SECTIONS | CHEMISTRY, PHYSICAL | SCATTERING CALCULATIONS | MECHANICAL CALCULATIONS | TRANSITION-STATE THEORY | REDUCED DIMENSIONALITY
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 12/2017, Volume 46, Issue 24, pp. 7481 - 7482
Guest editors Xueming Yang, David Clary and Daniel Neumark introduce the chemical reaction dynamics themed issue of Chemical Society Reviews . 
CHEMISTRY, MULTIDISCIPLINARY | Chemical reactions
Journal Article
Annual Review of Physical Chemistry, ISSN 0066-426X, 2003, Volume 54, pp. 493 - 529
This review discusses recent quantum scattering calculations on bimolecular chemical reactions in the gas phase. This theory provides detailed and accurate... 
TOTAL ANGULAR-MOMENTUM | RATE-CONSTANT CALCULATIONS | WAVE-PACKET APPROACH | TIME-DEPENDENT QUANTUM | POTENTIAL-ENERGY SURFACE | THERMAL RATE CONSTANTS | DIFFERENTIAL CROSS-SECTIONS | CHEMISTRY, PHYSICAL | PRODUCT DECOUPLING METHOD | STATE-TO-STATE | ROTOR TARGET MODEL | Molecules | Chemical reactions | Research | Analysis | Quantum theory
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 11/2019, Volume 735, p. 136783
Methods to calculate rates of chemical reactions , in reduced dimensions, using Semiclassical Transition State Theory have recently been formulated. Here we... 
Semiclassical Transition State Theory | Carbene | Tunnelling | CYCLOBUTYLIDENE | MIGRATION | HYDROGEN | ELEMENTS | CARBON | SILICON | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DECOMPOSITION | CHEMISTRY, PHYSICAL
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 06/2019, Volume 123, Issue 22, pp. 4639 - 4657
This Feature Article describes some recent developments and applications of the Semiclassical Transition-State Theory (SCTST) for treating quantum tunneling in... 
QUANTUM SCATTERING | RATE COEFFICIENTS | HYDROGEN ABSTRACTION | POLYMER MOLECULAR-DYNAMICS | TEMPERATURE-DEPENDENCE | CHEMICAL-REACTION RATES | RATE CONSTANTS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SIMPLEST CRIEGEE INTERMEDIATE | MULTIDIMENSIONAL TUNNELING PROBABILITIES
Journal Article
ISSN 1463-9076, 10/2018, Volume 2, Issue 39, pp. 25224 - 25234
The unimolecular decay of Criegee intermediates is the major producer of OH radicals in the atmosphere. Here, Semi-Classical Transition State Theory (SCTST) in... 
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 10/2019, Volume 123, Issue 1, pp. 59 - 72
In order to further understand and support approaches for the degradation and destruction of toxic chemicals, the thermal decomposition of the nerve agent VX... 
DESTRUCTION | CORRELATED MOLECULAR CALCULATIONS | CHEMICAL WARFARE AGENTS | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SET MODEL CHEMISTRY | STATISTICAL THERMODYNAMICS | CHEMISTRY, PHYSICAL | SARIN | ADSORPTION | GAUSSIAN-BASIS SETS | TRANSITION-STATE THEORY
Journal Article
Science, ISSN 0036-8075, 03/2016, Volume 351, Issue 6279, pp. 1267 - 1268
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 39, pp. 25224 - 25234
The unimolecular decay of Criegee intermediates is the major producer of OH radicals in the atmosphere. Here, Semi-Classical Transition State Theory (SCTST) in... 
ATMOSPHERIC CHEMISTRY | VAPOR | SINGLE WATER MOLECULE | TEMPERATURE-DEPENDENCE | SELF-REACTION | DIMER | NONSEPARABLE SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CARBONYL OXIDES | CH2OO | TRANSITION-STATE THEORY
Journal Article
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, ISSN 1364-503X, 03/2018, Volume 376, Issue 2115
The rate constants of the two branches of H-abstractions from CH 3 OH by the H-atom and the corresponding reactions in the reverse direction are calculated... 
H-abstraction | Rate constant | Semiclassical transition state theory | rate constant | 1002 | semiclassical transition state theory
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 02/2018, Volume 693, p. 88
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 39, pp. 25224 - 25234
The unimolecular decay of Criegee intermediates is the major producer of OH radicals in the atmosphere. Here, Semi-Classical Transition State Theory (SCTST) in... 
Water chemistry | Rate constants | Decay rate | Catalysis
Journal Article
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, ISSN 1364-503X, 03/2018, Volume 376, Issue 2115, p. 20170147
The rate constants of the two branches of H-abstractions from CH OH by the H-atom and the corresponding reactions in the reverse direction are calculated using... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 12/2012, Volume 15, Issue 4, pp. 1222 - 1231
Recently, von Horsten et al.suggested an efficient method to construct two dimensional potential energy surfaces (PESs) for use in quantum scattering... 
Potential energy | Construction | Energy use | Simulation | Mathematical analysis | Scattering | Channels | Optimization
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 11/2013, Volume 15, Issue 42, pp. 18530 - 18538
Journal Article
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