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Theoretical kinetics study of the O(³P) + CH₄/CD₄ hydrogen abstraction reaction: the role of anharmonicity, recrossing effects, and quantum mechanical tunneling.CO2 vibrational state distributions from quasi-classical trajectory studies of the HO + CO → H + CO2 reaction and H + CO2 inelastic collision.The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations.Theoretical study of the relative stability of rotational conformers of alpha and beta-D-glucopyranose in gas phase and aqueous solution.Theoretical study of solvent effects on the ground and low-lying excited free energy surfaces of a push-pull substituted azobenzene.Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations.Seven dimensional quantum dynamics study of the H2+NH2-->H+NH3 reaction.Seven-dimensional quantum dynamics study of the H+NH3-->H2+NH2 reaction.Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: a quasi-classical trajectory study.A correction to the POTLIB Library described in “POTLIB 2001: A potential energy surface library for chemical systems”Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction RatesErratum to: “Quantum mechanical tunneling in methylamine dehydrogenase” [Chem. Phys. Lett. 347 (2001) 512–518]POTLIB 2001: A potential energy surface library for chemical systemsTest of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom systemMolecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional TunnelingQuantum Dynamics of Hydride Transfer in Enzyme CatalysisMulticonfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactionsQuantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer ReactionThe calculation of kinetic isotope effects based on a single reaction pathExplanation of Deuterium and Muonium Kinetic Isotope Effects for Hydrogen Atom Addition to an OlefinImportance of Quantum Effects for C−H Bond Activation ReactionsTheoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutionsTheoretical study of the role of solvent Stark effect in electron transitionsF(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surfaceQCT dynamics study of the reaction of hydroxyl radical and methane using a new ab initio fitted full-dimensional analytical potential energy surfaceThe hydrogen abstraction reaction O(3P) + CH4: A new analytical potential energy surface based on fit toab initiocalculationsTheoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction ReactionDynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surfaceThe abstraction reaction of H and C–H stretch excited CHD3: A QCT study on an ab initio based potential energy surfaceA detailed product distribution analysis of some potential energy surfaces describing the OH+CO→H+CO2 reactionQuasi-classical trajectory study of the role of vibrational and translational energy in the Cl(2P) + NH3 reactionKinetics and dynamics of the NH3 + H → NH2 + H2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scatteringAnalytical Potential Energy Surface and Kinetics of the NH3+ H → NH2+ H2Hydrogen Abstraction and the Ammonia Inversion ReactionsClassical description in a quantum spirit of the prototype four-atom reaction OH + D2Quasi-Classical Trajectory Calculations of the Hydrogen Abstraction Reaction H + NH3The hydrogen abstraction reaction H+CH[sub 4]. II. Theoretical investigation of the kinetics and dynamicsQuasi-classical trajectory calculations in asymmetrically substituted polyatomic systems of the type A + CX3Y → products: the H + CH3Cl hydrogen abstraction reaction channelImportance of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling in Transition State Theory with Semiclassical Tunneling. A Test Case: The H2+ Cl Hydrogen Abstraction Reaction†Potential energy surface, kinetics, and dynamics study of the Cl+CH4→HCl+CH3 reactionProduct Angular Distribution for the H + CD4→ HD + CD3Reaction
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Q42655837-EB122B2A-5A64-467D-8E99-1576EC8CD9B7Q44516977-F727867B-88B2-499B-A655-62FBFD1578E9Q44815376-A26342F3-F8D7-441E-8451-DA82A235CC9CQ44928361-0B720688-CC22-4ECB-B2E6-78684C5DBA5BQ50221433-9C63F7EA-1CA2-4CB8-B860-192EAF2208C1Q51779525-D721EA47-2D76-4618-99C1-EE6A4EB8EAEAQ51900265-24A646FD-0257-46E4-B774-9E8FBBA808A8Q51912619-FC6AACE8-0F0D-4F95-B8B6-E89412AB439DQ53303053-E8245445-D2F6-4B12-AB0A-4E4CE64EB2B0Q57402218-E0619B0A-55CC-462F-90DB-64C254301CDEQ57402252-EE302E03-5C6E-4D81-8EBD-1669BF45FAD9Q57402254-9A4A6569-4F1D-47E2-BEBA-1A49F229949AQ57402257-ED90A31D-16D2-434B-879E-CE1F7C05FDD9Q57402274-AD6A2879-D04D-4C9C-9B74-3E2DCADA6C9AQ57402275-E1C2B73D-9C27-4BB8-8877-E8AB3B60EA60Q57402301-FBED5ACB-7EF1-439C-B79C-065B5F912F9BQ57402320-85897684-BA0C-492A-9375-529B239DE18AQ57402347-B8A679D6-8862-4ADA-96A1-3286A1496406Q57402356-A561B49D-BAB7-4DFE-B2FF-2E5FD2CC07D8Q57402362-18E6B56B-C457-427A-9B0D-7AD500453391Q57402390-A87EFA5F-EF22-4A38-B367-E2B1B7F5B432Q59463990-9E021EE0-9D94-471A-8940-76EE56CCB1A6Q59463996-20ECD199-C4FC-427C-AB11-59B248C2CBF3Q62122208-65C6A9A5-0AFC-4E01-941C-D504A9B82D5FQ62122209-F3B13BC3-0C35-45B8-A941-ABF6F8A82B16Q62122212-BA60A71A-4261-4621-82FB-EA4B6F81B478Q62122213-E2ACE201-A957-4D97-A759-1999D2E235B6Q62122214-13863C3D-3A9F-4073-8838-686EEE25973CQ62122215-ABA4C153-C399-4956-BC69-2B5C530ADEEEQ62122216-852EE241-1D07-4F91-B608-DBD4BBE98BD7Q62122218-91355EC9-0722-478F-B71B-BBB292F62C6EQ62122220-F0C09846-4489-4AAB-A9A9-53FD41650A24Q62122222-1DE23162-E78A-477F-A449-8532EE57661FQ62122223-F2E97895-1832-4C5A-A847-F7E9AC666DF1Q62122224-2B6AA58A-105F-45AF-ABD9-E6B4039AC02DQ62122225-44697CD7-790E-4CC6-91B7-856DB6B74640Q62122226-275DA8A5-C5AC-4FA3-9DAE-40AEA13DB96FQ62122227-884ABDFA-BD97-4A2B-A6AF-275CFAB8D65BQ62122228-9BD16AAA-71E6-4428-969E-6EF1BC17D7F7Q62122230-E9C02FFD-8537-4F02-9ABF-B7D5E00B7030
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description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Jose C Corchado
@es
Jose C Corchado
@nl
Jose C Corchado
@sl
Jose C. Corchado
@en
type
label
Jose C Corchado
@es
Jose C Corchado
@nl
Jose C Corchado
@sl
Jose C. Corchado
@en
prefLabel
Jose C Corchado
@es
Jose C Corchado
@nl
Jose C Corchado
@sl
Jose C. Corchado
@en
P1053
H-6053-2015
P106
P1153
7006360840
P21
P31
P3829
P496
0000-0002-8463-3168