(Q33919241)

30 July 2017

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title

Calculation of isotope effects from first principles (English)

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30 July 2017

S Scheiner

1

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30 July 2017

language of work or name

English

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publication date

1 May 2000

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Biochimica et Biophysica Acta

30 July 2017

published in

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30 July 2017

volume

1458

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30 July 2017

issue

1

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30 July 2017

page(s)

28-42

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Ab initio MO calculations for the reactions of NH2 with H2, H2O, NH3 and CH4: prediction of absolute rate constants and kinetic isotope effects

30 July 2017

cites work

1 reference

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7 January 2021

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7 January 2021

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7 January 2021

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7 January 2021

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7 January 2021

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Polyatomic canonical variational theory for chemical reaction rates. Separable‐mode formalism with application to OH+H2→H2O+H

7 January 2021

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Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules

7 January 2021

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Incorporation of quantum effects in generalized-transition-state theory

7 January 2021

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Vibrationally adiabatic models for reactive tunneling

7 January 2021

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Mechanism of the Gas-Phase HO + H2O → H2O + OH Reaction and Several Associated Isotope Exchange Reactions: A Canonical Variational Transition State Theory Plus Multidimensional Tunneling Calculation

7 January 2021

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Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction

7 January 2021

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Primary and secondary kinetic isotope effects as probes of the mechanism of yeast enolase

7 January 2021

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Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

7 January 2021

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Solvent Dynamics and Mechanism of Proton Transfer in Human Carbonic Anhydrase II

7 January 2021

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Role of histidine 64 in the catalytic mechanism of human carbonic anhydrase II studied with a site-specific mutant

7 January 2021

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Structure of native and apo carbonic anhydrase II and structure of some of its anion-ligand complexes

7 January 2021

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10.1016/S0005-2728(00)00058-X

7 January 2021

Identifiers

DOI

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30 July 2017

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