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Journal of Organic Chemistry, ISSN 0022-3263, 09/2015, Volume 80, Issue 23, pp. 11788 - 11793
B3LYP and CCSD(T) calculations, using an aug-cc-pVTZ basis set, have been carried out on the fragmentation of 1,2,3,4,5-cyclopentanepentone, (CO)(5), to five... 
Transition state (Chemistry) | Research
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 05/2007, Volume 129, Issue 17, pp. 5492 - 5502
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 10/2019, Volume 732, p. 136651
Ring opening reaction of the formation of substituted MTIC acids at M062X/6-31G(d). Path-2 B-D-F: (B: TMZ-H, D: TMZ-Cl, F: TMZ-OH). Path-1 H-J-L: (H: TMZ-H, J:... 
Relative energy | Ring opening | Transition state | Temozolomide derivatives
Journal Article
Biochemical Society Transactions, ISSN 0300-5127, 06/2003, Volume 31, Issue 3, pp. 523 - 527
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 02/2011, Volume 44, Issue 2, pp. 101 - 110
A computational study of a catalytic cycle generates state energies (the E-representation), whereas experiments lead to rate constants (the k-representation).... 
ALKENES | ENZYMIC REACTIONS | INSERTION | MECHANISM | KINETICS | COMPLEXES | VINYLCYCLOPROPANES | RATE-LIMITING STEP | ENERGIES | ALKYNES | CHEMISTRY, MULTIDISCIPLINARY | Catalysis | Chemical properties | Quantum chemistry | Transition state (Chemistry) | Metal catalysts | Analysis
Journal Article
Journal of the Mechanics and Physics of Solids, ISSN 0022-5096, 11/2019, Volume 132
A scale bridging strategy based in molecular statics and molecular dynamics simulations in combination with transition state theory has been developed to... 
Transition state theory | Precipitate strengthening | Atomistic simulations | Multiscale modeling
Journal Article
Journal of Catalysis, ISSN 0021-9517, 2014, Volume 314, pp. 149 - 158
A kinetics study of the ketonization of carboxylic acids with varying alkyl chain lengths (acetic, propionic, and butyric) has been conducted on a pre-reduced... 
Carboxylic acid | Transition state | β-Ketoacid | Kinetics | Ketonization
Journal Article
BIOCHEMISTRY, ISSN 0006-2960, 04/2019, Volume 58, Issue 16, pp. 2152 - 2159
The N-methyltransferase TylM1 from Streptomyces fradiae catalyzes the final step in the biosynthesis of the deoxyamino sugar mycaminose, a substituent of the... 
TRANSITION-STATE | MYCAMINOSE | PATHWAY | BIOSYNTHESIS | BIOCHEMISTRY & MOLECULAR BIOLOGY
Journal Article
2009, IUCr monographs on crystallography, ISBN 9780199558964, Volume 23, xi, 317
This book defines, for the first time, the rules for predicting H-bond energies and geometries from the properties of the interacting molecules. This new... 
Hydrogen bonding
Book
Journal of the American Chemical Society, ISSN 0002-7863, 04/2016, Volume 138, Issue 16, p. 5371
Journal Article
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, ISSN 0538-8066, 10/2013, Volume 45, Issue 10, pp. 638 - 675
A detailed chemical kinetic mechanism has been developed to describe the oxidation of small hydrocarbon and oxygenated hydrocarbon species. The reactivity of... 
RADICAL PLUS O-2 | RATE COEFFICIENTS | HYDROXYL RADICALS | LAMINAR BURNING VELOCITY | PRODUCT BRANCHING PROBABILITIES | RATE CONSTANTS | CHEMISTRY, PHYSICAL | REFLECTED SHOCK-TUBE | HIGH-TEMPERATURE PYROLYSIS | THERMAL-DECOMPOSITION | TRANSITION-STATE THEORY
Journal Article
Combustion and Flame, ISSN 0010-2180, 06/2019, Volume 204, pp. 331 - 340
Soot particles are composed of planar and curved polycyclic aromatic hydrocarbons with different types of reactive sites, where their growth and oxidation... 
Soot growth | Transition state theory | PAH | Density functional theory | Kinetics
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 01/2016, Volume 120, Issue 1
Journal Article
EPL, ISSN 0295-5075, 12/2013, Volume 104, Issue 5, p. 58001
We present the results of exact numerical studies of the energy landscape and the dynamics of a 12-monomer chain comprised of two types of amino acids called... 
PHYSICS, MULTIDISCIPLINARY | TRANSITION-STATE
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 12/2015, Volume 119, Issue 49, p. 11761
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 08/2018, Volume 24, Issue 43, pp. 10876 - 10876
Reductive cleavage of trialkylsulfonium groups by iron(II) via homolytic substitution reactions has been observed in electrospray ionization mass spectrometry... 
ESI-MS | iron | trialkylsulfonium groups | homolytic substitution | transition-state geometry
Journal Article
SCIENCE, ISSN 0036-8075, 01/2014, Volume 343, Issue 6169, pp. 396 - 399
The study of gas-phase reaction dynamics has advanced to a point where four-atom reactions are the proving ground for detailed comparisons between experiment... 
COMPLEX | ENERGY | SPECTROSCOPY | MULTIDISCIPLINARY SCIENCES | REACTIVITY | SCATTERING CALCULATIONS | TRANSITION-STATE | PHOTODETACHMENT | RESONANCES | FLUORIDE | F+H2O
Journal Article
Combustion and Flame, ISSN 0010-2180, 11/2018, Volume 197, pp. 449 - 462
H-atom abstraction and addition are the two most important reactions in alkene oxidation. As a complement of our synchronization work of 3-hexene chemistry... 
Addition | H-atom abstraction | Transition state theory | 3-Hexene | Rate coefficient
Journal Article
Organic and Biomolecular Chemistry, ISSN 1477-0520, 01/2019, Volume 17, Issue 4, pp. 813 - 821
Trifluoroacetic acid catalysed lactonization of vicinal disubstituted.-hydroxyesters was investigated in different solvents. The reaction kinetics, monitored... 
RATES | STEREOPOPULATION CONTROL | ENERGY | HYDROLYSIS | CHEMISTRY, ORGANIC | TRANSITION-STATE | ODOR
Journal Article
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