Umpolung Strategy for Arene C−H Etherification Leading to Functionalized Chromanes Enabled by I(III) N ‐Ligated Hypervalent Iodine Reagents

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

(2019) Stefan Grimme   Journal of Chemical Theory and Computation

Chemoselective Oxidation of Equatorial Alcohols with N-Ligated λ3-Iodanes

(2019) Myriam Mikhael et al.   ORGANIC LETTERS

(Poly)cationic λ3 -Iodane-Mediated Oxidative Ring Expansion of Secondary Alcohols

(2018) Jennifer C. Walters et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol

(2018) Edward Richmond et al.   Chemical Science

High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed 13C NMR Chemical Shifts and Spin–Spin Coupling Constants

(2017) Andrei G. Kutateladze et al.   JOURNAL OF ORGANIC CHEMISTRY

Post-transition state bifurcations gain momentum – current state of the field

(2017) Stephanie R. Hare et al.   PURE AND APPLIED CHEMISTRY

Weiss’ Reagents: A synthetically useful class of iodine(III) coordination compounds

(2017) Robert Corbo et al.   COORDINATION CHEMISTRY REVIEWS

Synthesis of Functionalized Dihydrobenzofurans by Direct Aryl C−O Bond Formation under Mild Conditions

(2016) Joseph Alvarado et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Advances in Synthetic Applications of Hypervalent Iodine Compounds

(2016) Akira Yoshimura et al.   CHEMICAL REVIEWS

Dynamics and the Regiochemistry of Nitration of Toluene

(2016) Yexenia Nieves-Quinones et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Access to Diverse Oxygen Heterocycles via Oxidative Rearrangement of Benzylic Tertiary Alcohols

(2016) Brandon T. Kelley et al.   ORGANIC LETTERS

Transition-metal-catalyzed etherification of unactivated CH bonds

(2015) Bin Liu et al.   TETRAHEDRON LETTERS

Isotope Effects, Dynamic Matching, and Solvent Dynamics in a Wittig Reaction. Betaines as Bypassed Intermediates

(2014) Zhuo Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Halogen Bonds: Benchmarks and Theoretical Analysis

(2013) Sebastian Kozuch et al.   Journal of Chemical Theory and Computation

Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

(2013) Martin Walker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Sequential C–H Functionalization Reactions for the Enantioselective Synthesis of Highly Functionalized 2,3-Dihydrobenzofurans

(2013) Hengbin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metal-free oxidation of aromatic carbon–hydrogen bonds through a reverse-rebound mechanism

(2013) Changxia Yuan et al.   NATURE

Multiwfn: A multifunctional wavefunction analyzer

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

Palladium-Catalyzed Ligand-Directed C−H Functionalization Reactions

(2010) Thomas W. Lyons et al.   CHEMICAL REVIEWS

Pd(II)-Catalyzed Hydroxyl-Directed C−H Activation/C−O Cyclization: Expedient Construction of Dihydrobenzofurans

(2010) Xisheng Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Diaryliodonium Salts: A Journey from Obscurity to Fame

(2009) Eleanor���A. Merritt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Bifurcations on Potential Energy Surfaces of Organic Reactions

(2008) Daniel H. Ess et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chemistry of Polyvalent Iodine

(2008) Viktor V. Zhdankin et al.   CHEMICAL REVIEWS