Mechanism and Substituent Effects of Benzene Arylation via a Phenyl Cation Strategy: A Density Functional Theory Study

Unravelling the Origins of Hydroboration Chemoselectivity Inversion Using an N,O-Chelated Ir(I) Complex: A Computational Study

(2019) Huining Bai et al.   JOURNAL OF ORGANIC CHEMISTRY

Theoretical study on the mechanism and enantioselectivity of NHC-catalyzed intramolecular SN2′ nucleophilic substitution: what are the roles of NHC and DBU?

(2018) Huimin Zhang et al.   Organic Chemistry Frontiers

Computational study on the NHC-catalyzed synthesis of 2,3-disubstituted indoles: mechanism, key intermediate and the role of the catalyst

(2018) Peng-Cheng Tu et al.   Organic Chemistry Frontiers

High-Valent Cobalt-Catalyzed C−H Activation/Annulation of 2-Benzamidopyridine 1-Oxide with Terminal Alkyne: A Combined Theoretical and Experimental Study

(2018) Yang Wang et al.   ADVANCED SYNTHESIS & CATALYSIS

Theoretical investigations of the Ir-catalyzed direct borylation of B(3,6)–H of o-carborane: the actual catalyst, mechanism, and origin of regioselectivity

(2018) Huining Bai et al.   Catalysis Science & Technology

Arylation of hydrocarbons enabled by organosilicon reagents and weakly coordinating anions

(2017) Brian Shao et al.   SCIENCE

Functionalization of Hydrogenated Graphene: Transition-Metal-Catalyzed Cross-Coupling Reactions of Allylic C−H Bonds

(2016) Chun Kiang Chua et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

DFT Study on the Mechanism and Stereoselectivity of NHC-Catalyzed Synthesis of Substituted Trifluoromethyl Dihydropyranones with Contiguous Stereocenters

(2016) Xiaoli Zhang et al.   JOURNAL OF ORGANIC CHEMISTRY

Enantioselective and Enantiospecific Transition-Metal-Catalyzed Cross-Coupling Reactions of Organometallic Reagents To Construct C–C Bonds

(2015) Alan H. Cherney et al.   CHEMICAL REVIEWS

Preparation of Tri- and Hexasubstituted Triptycene Synthons by Transition Metal Catalyzed Cross-Coupling Reactions for Post-Modifications

(2015) Claire Moylan et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Mechanism and Dynamics of Intramolecular C–H Insertion Reactions of 1-Aza-2-azoniaallene Salts

(2015) Xin Hong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Intramolecular C–H insertion vs. Friedel–Crafts coupling induced by silyl cation-promoted C–F activation

(2015) Oliver Allemann et al.   Organic Chemistry Frontiers

Explanation of the Source of Very Large Errors in Many Exchange–Correlation Functionals for Vanadium Dimer

(2014) Wenjing Zhang et al.   Journal of Chemical Theory and Computation

Contemporary Carbocation Chemistry: Applications in Organic Synthesis

(2013) Rajasekhar Reddy Naredla et al.   CHEMICAL REVIEWS

Catalytic Asymmetric Intermolecular Stetter Reactions of Enolizable Aldehydes with Nitrostyrenes: Computational Study Provides Insight into the Success of the Catalyst

(2012) Daniel A. DiRocco et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

How Does the Nickel Pincer Complex Catalyze the Conversion of CO2to a Methanol Derivative? A Computational Mechanistic Study

(2011) Fang Huang et al.   INORGANIC CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polyhedral boron clusters in materials science

(2011) Barada Prasanna Dash et al.   NEW JOURNAL OF CHEMISTRY

Proton-Catalyzed, Silane-Fueled Friedel-Crafts Coupling of Fluoroarenes

(2011) O. Allemann et al.   SCIENCE

CF Activation of Fluorobenzene by Silylium Carboranes: Evidence for Incipient Phenyl Cation Reactivity

(2010) Simon Duttwyler et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrodefluorination and Other Hydrodehalogenation of Aliphatic Carbon−Halogen Bonds Using Silylium Catalysis

(2010) Christos Douvris et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Environmentally benign nucleophilic substitution reactions

(2008) Philip Vogel et al.   TETRAHEDRON LETTERS