Mechanistic insights into the C(sp3)-H heteroarylation of amides and Fukui function analysis of regioselectivity

Advancements in Visible-Light-Enabled Radical C(sp)2–H Alkylation of (Hetero)arenes

(2019) Corey Stephenson et al.   SYNTHESIS-STUTTGART

Recent Advances in Minisci-Type Reactions

(2019) Rupert S. J. Proctor et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Site-selective remote C(sp3)–H heteroarylation of amides via organic photoredox catalysis

(2019) Hui Chen et al.   Nature Communications

2D/1D graphitic carbon nitride/titanate nanotubes heterostructure for efficient photocatalysis of sulfamethazine under solar light: Catalytic “hot spots” at the rutile–anatase–titanate interfaces

(2019) Haodong Ji et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Catalytic enantioselective Minisci-type addition to heteroarenes

(2018) Rupert S. J. Proctor et al.   SCIENCE

Nonadiabatic Curve-Crossing Model for the Visible-Light Photoredox Catalytic Generation of Radical Intermediate via a Concerted Mechanism

(2018) Wenjing Yang et al.   ACS Catalysis

Directed γ-C(sp3)–H Alkylation of Carboxylic Acid Derivatives through Visible Light Photoredox Catalysis

(2017) Dian-Feng Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Singlet (Phosphino)phosphinidenes are Electrophilic

(2016) Max M. Hansmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic alkylation of remote C–H bonds enabled by proton-coupled electron transfer

(2016) Gilbert J. Choi et al.   NATURE

Intermolecular C–H Quaternary Alkylation of Aniline Derivatives Induced by Visible-Light Photoredox Catalysis

(2016) Jie Cheng et al.   ORGANIC LETTERS

An Iodine-Catalyzed Hofmann-Löffler Reaction

(2015) Claudio Martínez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Iodoarene-Catalyzed Stereospecific Intramolecular sp3 C–H Amination: Reaction Development and Mechanistic Insights

(2015) Chendan Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Visible-Light-Promoted Remote C(sp3)–H Amidation and Chlorination

(2015) Qixue Qin et al.   ORGANIC LETTERS

Comparative study on the methods for predicting the reactive site of nucleophilic reaction

(2015) Jingsi Cao et al.   Science China-Chemistry

Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity

(2014) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Radical Addition to Iminium Ions and Cationic Heterocycles

(2014) Johannes Tauber et al.   MOLECULES

Condensed Fukui function predicts innate C–H radical functionalization sites on multi-nitrogen containing fused arenes

(2014) Yuchi Ma et al.   RSC Advances

Density functional study of ternary Fe x Co y Ni z (x + y + z = 7) clusters

(2012) Gregorio Guzmán-Ramírez et al.   THEORETICAL CHEMISTRY ACCOUNTS

Update 2 of: Electrophilicity Index

(2011) Pratim Kumar Chattaraj et al.   CHEMICAL REVIEWS

Multiwfn: A multifunctional wavefunction analyzer

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

Minisci reactions: Versatile CH-functionalizations for medicinal chemists

(2011) Matthew A. J. Duncton   MedChemComm

Understanding Hydrogen Atom Transfer: From Bond Strengths to Marcus Theory

(2010) James M. Mayer   ACCOUNTS OF CHEMICAL RESEARCH

The impact of aromatic ring count on compound developability: further insights by examining carbo- and hetero-aromatic and -aliphatic ring types

(2010) Timothy J. Ritchie et al.   DRUG DISCOVERY TODAY

Computational methods to predict the reactivity of nanoparticles through structure–property relationships

(2010) Albert Poater et al.   Expert Opinion on Drug Delivery

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

(2010) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

Computational Explorations of Mechanisms and Ligand-Directed Selectivities of Copper-Catalyzed Ullmann-Type Reactions

(2010) Gavin O. Jones et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS