Caiyun Geng

发表

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.

H. Schwarz, Tian Tian, Xiaoli Sun, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

S. Shaik, H. Schwarz, T. Weiske, 2017, Journal of the American Chemical Society.

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.

F. Neese, Caiyun Geng, Shengfa Ye, 2014, Dalton transactions.

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

F. Neese, L. Que, Caiyun Geng, 2013, Inorganic chemistry.

Revisiting the Intriguing Electronic Features of the BeOBeC Carbyne and Some Isomers: A Quantum‐Chemical Assessment

Jun Yu Li, H. Schwarz, T. Weiske, 2020, Angewandte Chemie.

Diatomic radical-molecule reactions CN + HONO: Mechanistic study

Xuri Huang, Chia-Chung Sun, Caiyun Geng, 2008 .

Conformational transition pathway in the allosteric process of calcium‐induced recoverin: Molecular dynamics simulations

Chia-Chung Sun, Yuxiang Bu, Xu-Ri Huang, 2009, J. Comput. Chem..

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.

F. Neese, S. Shaik, Caiyun Geng, 2013, Physical chemistry chemical physics : PCCP.

Mechanistic study on iron(II)‐mediated direct arylation of benzene with chlorobenzene

Xiaoli Sun, Caiyun Geng, Jilai Li, 2019, International Journal of Quantum Chemistry.

Theoretical elucidation of the rhodium‐catalyzed [4 + 2] annulation reactions

Chia-Chung Sun, Zhuo Li, Hui-Ling Liu, 2008, J. Comput. Chem..

Diatomic radical-molecule reactions HCCN ( 3A′′)+ O 2 ($^{\sf 3}{\sf \sum}_{\sf g}^{\sf -}$): mechanistic study

Xuri Huang, Caiyun Geng, Jin-Hui Zhan, 2008 .

F/Cl + C2H2 reactions: Are the addition and hydrogen abstraction direct processes?

Xuri Huang, Caiyun Geng, Jilai Li, 2006 .

Atomic radical—molecule reactions F + CH3C≡CH: mechanistic study

Xuri Huang, Caiyun Geng, Jilai Li, 2007 .

Ta2+-mediated ammonia synthesis from N2 and H2 at ambient temperature

H. Schwarz, T. Weiske, Caiyun Geng, 2018, Proceedings of the National Academy of Sciences.

A Theoretical Study on the Potential Energy Surface of the 1C3 + NO Reaction

Xuri Huang, Guangtao Yu, Caiyun Geng, 2005 .

A barrier-free molecular radical-molecule reaction: $${^{3}C_{2} (a^{3}\Pi) {+} O_{2} (X^{3} \Sigma)}$$

Xuri Huang, Huiling Liu, Caiyun Geng, 2007 .

OH + HONO reaction: A theoretical study

Xuri Huang, Caiyun Geng, Jilai Li, 2007 .

Cl + HONO reaction: Are the hydrogen abstraction and addition direct/indirect processes?

Xuri Huang, Caiyun Geng, Jilai Li, 2007 .

A barrier-free atom–molecule reaction: F + HONO

Xuri Huang, Caiyun Geng, Jilai Li, 2006 .

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

Haitao Zhao, Xiaoli Sun, Caiyun Geng, 2014, The journal of physical chemistry. A.

Analysis of reaction channels for alkane hydroxylation by nonheme iron(IV)-oxo complexes.

F. Neese, Caiyun Geng, Shengfa Ye, 2010, Angewandte Chemie.

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

U. Ryde, Yuxiang Bu, Xiaoli Sun, 2014, The journal of physical chemistry. B.

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

S. Shaik, H. Schwarz, T. Weiske, 2018, Journal of the American Chemical Society.

Complete cleavage of the N≡N triple bond by Ta2N+ via degenerate ligand exchange at ambient temperature: A perfect catalytic cycle

H. Schwarz, T. Weiske, Caiyun Geng, 2019, Proceedings of the National Academy of Sciences.

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

H. Schwarz, T. Weiske, Caiyun Geng, 2018, Journal of the American Chemical Society.

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

T. Weiske, Caiyun Geng, Jilai Li, 2020, Angewandte Chemie.

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

H. Schwarz, T. Weiske, Caiyun Geng, 2020, Angewandte Chemie.

Counter‐Intuitive Gas‐Phase Reactivities of [V 2 ] + and [V 2 O] + towards CO 2 Reduction: Insight from Electronic Structure Calculations

T. Weiske, Caiyun Geng, Jilai Li, 2020, Angewandte Chemie.

Counter‐Intuitive Gas‐Phase Reactivities of [V2]+ and [V2O]+ towards CO2 Reduction: Insight from Electronic Structure Calculations

H. Schwarz, T. Weiske, Caiyun Geng, 2020, Angewandte Chemie.

A Barrier-Free Atomic Radical-Molecule Reaction: F + Propene.

Xuri Huang, Caiyun Geng, Jilai Li, 2006, Journal of chemical theory and computation.

Synthesis of Mesoporous and Hollow SiO2@ Eu(TTA)3phen with Enhanced Fluorescence Properties

Yao Wang, Jian-guo Tang, Xuezhong Gong, 2023, Materials.

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.

F. Neese, S. Shaik, Caiyun Geng, 2013, Physical chemistry chemical physics : PCCP.

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

H. Schwarz, T. Weiske, Caiyun Geng, 2019, Chemistry.

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

U. Ryde, Yuxiang Bu, Xiaoli Sun, 2014, The journal of physical chemistry. B.