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Shengfa Ye

Showing results (11-20 of 117) with videos related to

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Dalton Transactions (Cambridge, England : 2003)|November 11, 2020
Computational mechanistic insights into non-noble-metal-catalysed CO<sub>2</sub> conversionLisa Roy, Bhaskar Mondal, Shengfa Ye
Inorganic Chemistry|July 24, 2015
Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory StudyBhaskar Mondal, Frank Neese, Shengfa Ye
Inorganic Chemistry|May 11, 2016
Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining StepsBhaskar Mondal, Frank Neese, Shengfa Ye
Angewandte Chemie (International Ed. in English)|July 15, 2010
Analysis of reaction channels for alkane hydroxylation by nonheme iron(IV)-oxo complexesCaiyun Geng, Shengfa Ye, Frank Neese
Chemical Science|September 21, 2022
Electronic structure analysis of electrochemical CO<sub>2</sub> reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligandsMaxime Tarrago, Shengfa Ye, Frank Neese
Inorganic Chemistry|December 24, 2008
Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionalsMichael Römelt, Shengfa Ye, Frank Neese
Dalton Transactions (Cambridge, England : 2003)|February 5, 2014
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 complexesCaiyun Geng, Shengfa Ye, Frank Neese
Inorganic Chemistry|April 7, 2016
Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol DioxygenasesGemma J Christian, Frank Neese, Shengfa Ye
Physical Chemistry Chemical Physics : PCCP|September 20, 2024
Insights into dioxygen binding on metal centers: an <i>ab initio</i> multireference electronic structure analysisPeng Zhang, Way-Zen Lee, Shengfa Ye
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|May 5, 2011
Correlated wavefunction methods in bioinorganic chemistryFrank Neese, Dimitrios G Liakos, Shengfa Ye
Pageof 12

Showing results (11-20 of 117) with videos related to

Sort By:
Pageof 12
Dalton Transactions (Cambridge, England : 2003)|November 11, 2020
Computational mechanistic insights into non-noble-metal-catalysed CO<sub>2</sub> conversionLisa Roy, Bhaskar Mondal, Shengfa Ye
Inorganic Chemistry|July 24, 2015
Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory StudyBhaskar Mondal, Frank Neese, Shengfa Ye
Inorganic Chemistry|May 11, 2016
Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining StepsBhaskar Mondal, Frank Neese, Shengfa Ye
Angewandte Chemie (International Ed. in English)|July 15, 2010
Analysis of reaction channels for alkane hydroxylation by nonheme iron(IV)-oxo complexesCaiyun Geng, Shengfa Ye, Frank Neese
Chemical Science|September 21, 2022
Electronic structure analysis of electrochemical CO<sub>2</sub> reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligandsMaxime Tarrago, Shengfa Ye, Frank Neese
Inorganic Chemistry|December 24, 2008
Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionalsMichael Römelt, Shengfa Ye, Frank Neese
Dalton Transactions (Cambridge, England : 2003)|February 5, 2014
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 complexesCaiyun Geng, Shengfa Ye, Frank Neese
Inorganic Chemistry|April 7, 2016
Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol DioxygenasesGemma J Christian, Frank Neese, Shengfa Ye
Physical Chemistry Chemical Physics : PCCP|September 20, 2024
Insights into dioxygen binding on metal centers: an <i>ab initio</i> multireference electronic structure analysisPeng Zhang, Way-Zen Lee, Shengfa Ye
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|May 5, 2011
Correlated wavefunction methods in bioinorganic chemistryFrank Neese, Dimitrios G Liakos, Shengfa Ye
Pageof 12