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List of works by Caiyun Geng

A Reaction-Induced Localization of Spin Density Enables Thermal C-H Bond Activation of Methane by Pristine FeC4

scientific article published on 13 August 2019

Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes

article

Benchmark study on methanol C-H and O-H bond activation by bare [Fe(IV)O](2+)

scientific article published on 11 August 2014

Counter-Intuitive Gas-phase Reactivities of [V2 ]+ and [V2 O]+ towards CO2 Reduction: Insight from Electronic Structure Calculations

scientific article published on 26 February 2020

Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C-H bond oxidation by high-valent iron-oxo and -nitrido complexes.

scientific article published in April 2014

Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores

article

Electrostatic and Charge-Induced Methane Activation by a Concerted Double C-H Bond Insertion.

scientific article

Hydrogen-bonding effects on the reactivity of [X-Fe(III)-O-Fe(IV)═O] (X = OH, F) complexes toward C-H bond cleavage.

scientific article published on 15 March 2013

Intrinsic Reactivity of Diatomic 3d Transition-Metal Carbides in the Thermal Activation of Methane: Striking Electronic Structure Effects

scientific article published on 19 December 2018

Large equatorial ligand effects on C-H bond activation by nonheme iron(IV)-oxo complexes

scientific article published on 04 February 2014

On the Crucial Role of Isolated Electronic States in the Thermal Reaction of ReC+ with Dihydrogen

scientific article published on 17 March 2020

Oriented external electric fields as mimics for probing the role of metal ions and ligands in the thermal gas-phase activation of methane

scientific article published on 10 September 2018

Reassessment of the Mechanisms of Thermal C-H Bond Activation of Methane by Cationic Magnesium Oxides: A Critical Evaluation of the Suitability of Different Density Functionals

scientific article published on 17 June 2019

Ta-mediated ammonia synthesis from N and H at ambient temperature

article published in the Proceedings of the National Academy of Sciences of the United States of America

Thermal O-H Bond Activation of Water As Mediated by Heteronuclear [Al2Mg2O5]•+: Evidence for Oxygen-Atom Scrambling

scientific article published on 02 July 2018

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