about
Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields.Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH.Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations.Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance.Protonation-Initiated Cyclization by a Class II Terpene Cyclase Assisted by Tunneling.Oxygen Activation and Radical Transformations in Heme Proteins and Metalloporphyrins.Fast Heavy-Atom Tunneling in Trifluoroacetyl Nitrene.Kinetic isotope effects and how to describe them.Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory.Rate constants from instanton theory via a microcanonical approach.Heavy-Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling Contributions are Substantial, and Bell's Formula Closely Approximates Multidimensional Tunneling at ≥250 K.Intramolecular Hydrogen Atom Transfer in Aminyl Radical at Room Temperature with Large Kinetic Isotope Effect.Instanton rate constant calculations close to and above the crossover temperature.Efficient evaluation of atom tunneling combined with electronic structure calculations.Reaction rates and kinetic isotope effects of H2 + OH → H2O + H.Alleno-Acetylenic Cage (AAC) Receptors: Chiroptical Switching and Enantioselective Complexation of trans-1,2-Dimethylcyclohexane in a Diaxial Conformation.
P2860
Q36358838-A1BEDF0B-5AE3-472F-AD2F-C58E983D81E4Q39154415-1082B5F0-65CA-489E-A93C-C28AE9630A25Q39300106-2B7786EF-4D7C-4FF3-84ED-DB369AA9B736Q41832810-11E5A178-22A3-4D07-BDFB-9543EB658275Q47178082-24156159-7E42-453F-B355-E58F66950463Q47245449-14559576-F5AA-460E-8930-2A08F00101E8Q47417162-C90400DA-9F82-4F4C-8AE3-C58FC2349A3FQ47564567-D72B7EAC-C03A-4828-88DA-1C8873178179Q47721172-FBCF8C6B-2983-4713-80C4-D135093B492AQ47962823-EB2BD3F4-9366-41D0-8EAB-1D0BFBEED367Q48110294-3CD2A363-89DA-492D-8A92-77996F90C517Q48130882-46609390-CE78-4A29-BF76-F885CD076A4DQ48193615-79AC4102-54F5-4EF2-BBD4-02A21B5A31F1Q52653818-08634B3D-AAC2-4BCC-A39D-0EB58E4E42BDQ54178739-B7D3EF5E-B290-480B-AA47-61901180AB6FQ54623420-5A14FEFA-0537-4B63-8D11-99E67E6794A7
P2860
description
2016 nî lūn-bûn
@nan
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
@wuu
2016年论文
@zh
2016年论文
@zh-cn
name
Atom Tunneling in Chemistry.
@en
type
label
Atom Tunneling in Chemistry.
@en
prefLabel
Atom Tunneling in Chemistry.
@en
P2860
P356
P1476
Atom Tunneling in Chemistry.
@en
P2860
P304
P356
10.1002/ANIE.201511028
P407
P577
2016-03-16T00:00:00Z