Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates

Site-Selective Switching Strategies to Functionalize Polyazines

(2018) Ryan D. Dolewski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A General Strategy for Site-Selective Incorporation of Deuterium and Tritium into Pyridines, Diazines, and Pharmaceuticals

(2018) J. Luke Koniarczyk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Organic synthesis provides opportunities to transform drug discovery

(2018) David C. Blakemore et al.   Nature Chemistry

A Unified Approach to Couple Aromatic Heteronucleophiles to Azines and Pharmaceuticals

(2018) Ryan G. Anderson et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Base-Catalyzed Aryl-B(OH)2 Protodeboronation Revisited: From Concerted Proton Transfer to Liberation of a Transient Aryl Anion

(2017) Paul A. Cox et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Bifunctional Reagent Designed for the Mild, Nucleophilic Functionalization of Pyridines

(2017) Patrick S. Fier   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pyridine sulfinates as general nucleophilic coupling partners in palladium-catalyzed cross-coupling reactions with aryl halides

(2017) Tim Markovic et al.   Chemical Science

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

The medicinal chemist's toolbox for late stage functionalization of drug-like molecules

(2016) Tim Cernak et al.   CHEMICAL SOCIETY REVIEWS

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

(2016) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Selective Functionalization of Pyridines via Heterocyclic Phosphonium Salts

(2016) Michael C. Hilton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Twenty years on: the impact of fragments on drug discovery

(2016) Daniel A. Erlanson et al.   NATURE REVIEWS DRUG DISCOVERY

A review on anticancer potential of bioactive heterocycle quinoline

(2015) Obaid Afzal et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes

(2015) Rebecca Sure et al.   Journal of Chemical Theory and Computation

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

(2015) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Analysis of Past and Present Synthetic Methodologies on Medicinal Chemistry: Where Have All the New Reactions Gone?

(2015) Dean G. Brown et al.   JOURNAL OF MEDICINAL CHEMISTRY

A phosphine-mediated stereocontrolled synthesis of Z-enediynes by a vicinal dialkynylation of ethynylphosphonium salts

(2014) Kyle D. Reichl et al.   CHEMICAL COMMUNICATIONS

Iridium-Catalyzed C–H Borylation of Heteroarenes: Scope, Regioselectivity, Application to Late-Stage Functionalization, and Mechanism

(2014) Matthew A. Larsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective Dehydrocoupling of Phosphines by Lithium Chloride Carbenoids

(2014) Sebastian Molitor et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rapid Access to Benzoxaphospholes and Their Spiro Analogues by a Three-Component Coupling Involving Arynes, Phosphines, and Activated Ketones

(2014) Anup Bhunia et al.   ORGANIC LETTERS

Discovery of 5′′-Chloro-N-[(5,6-dimethoxypyridin-2-yl)methyl]-2,2′:5′,3′′-terpyridine-3′-carboxamide (MK-1064): A Selective Orexin 2 Receptor Antagonist (2-SORA) for the Treatment of Insomnia

(2013) Anthony J. Roecker et al.   ChemMedChem

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Solvent- and catalyst-free regioselective hydrophosphanation of alkenes

(2012) Francisco Alonso et al.   GREEN CHEMISTRY

Recent Progress in Coupling of Two Heteroarenes

(2011) Dongbing Zhao et al.   CHEMISTRY-A EUROPEAN JOURNAL

Multiwfn: A multifunctional wavefunction analyzer

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

The Medicinal Chemist’s Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates

(2011) Stephen D. Roughley et al.   JOURNAL OF MEDICINAL CHEMISTRY

Polyisobutylene-Supported Phosphines as Recyclable and Regenerable Catalysts and Reagents

(2011) David E. Bergbreiter et al.   JOURNAL OF ORGANIC CHEMISTRY

A General Method for Copper-Catalyzed Arene Cross-Dimerization

(2011) Hien-Quang Do et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

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

The rise of fragment-based drug discovery

(2009) Christopher W. Murray et al.   Nature Chemistry

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS