(Q36450421)

English

The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H(•) with X = O, NH, and CH(2).

scientific article published on 4 September 2012

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scholarly article

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H(•) with X = O, NH, and CH(2). (English)

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

Makenzie R. Provorse

object named as

Makenzie R Provorse

2

0 references

author name string

Alessandro Cembran

1

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

Changwei Wang

3

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

Wei Wu

4

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

Jiali Gao

5

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

publication date

4 September 2012

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

Journal of Chemical Theory and Computation

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

8

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

11

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

4347-4358

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

An Integrated Path Integral and Free-Energy Perturbation-Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes

1 reference

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Hydrogen-abstraction reactivity patterns from A to Y: the valence bond way.

1 reference

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Probing quantum and dynamic effects in concerted proton-electron transfer reactions of phenol-base compounds

1 reference

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1 reference

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Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

1 reference

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Theory of coupled electron and proton transfer reactions

1 reference

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Understanding hydrogen atom transfer: from bond strengths to Marcus theory

1 reference

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Thermochemistry of proton-coupled electron transfer reagents and its implications

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Predicting organic hydrogen atom transfer rate constants using the Marcus cross relation

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Biomimetic and microbial approaches to solar fuel generation

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Proton-coupled electron transfer in biology: results from synergistic studies in natural and model systems

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Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

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Proton-coupled electron transfer: a reaction chemist's view

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Radical initiation in the class I ribonucleotide reductase: long-range proton-coupled electron transfer?

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Quantum mechanical methods for enzyme kinetics

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Concerted proton-electron transfers in the oxidation of phenols

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1 reference

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1 reference

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1 reference

https://pubmed.ncbi.nlm.nih.gov/23226989

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Lone pair-pi and pi-pi interactions play an important role in proton-coupled electron transfer reactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/23226989

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Configuration interaction based on constrained density functional theory: a multireference method

1 reference

https://pubmed.ncbi.nlm.nih.gov/23226989

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Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

1 reference

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Proton-coupled electron transfer of the phenoxyl/phenol couple: effect of Hartree-Fock exchange on transition structures

1 reference

https://pubmed.ncbi.nlm.nih.gov/23226989

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based on heuristic

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Classical valence bond approach by modern methods

1 reference

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Constrained density functional theory

1 reference

https://pubmed.ncbi.nlm.nih.gov/23226989

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Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors

1 reference

https://pubmed.ncbi.nlm.nih.gov/23226989

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Generalized X-Pol Theory and Charge Delocalization States.

1 reference

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Proton-coupled electron transfer

1 reference

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Identifiers

10.1021/CT3004595

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

14 August 2017

ResearchGate publication ID

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