Comparing quantitative prediction methods for the discovery of small-molecule chiral catalysts

The True Catalyst Revealed: The Intervention of Chiral Ca and Mg Phosphates in Brønsted Acid Promoted Asymmetric Mannich Reactions

(2018) Luis Simón et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Parameterization and Analysis of Peptide-Based Catalysts for the Atroposelective Bromination of 3-Arylquinazolin-4(3H)-ones

(2018) Jennifer M. Crawford et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Deoxyfluorination with Sulfonyl Fluorides: Navigating Reaction Space with Machine Learning

(2018) Matthew K. Nielsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantioselectivity in CPA-catalyzed Friedel–Crafts reaction of indole and N-tosylimines: a challenge for guiding models

(2018) Luis Simón   ORGANIC & BIOMOLECULAR CHEMISTRY

Predicting reaction performance in C–N cross-coupling using machine learning

(2018) Derek T. Ahneman et al.   SCIENCE

Predictive and mechanistic multivariate linear regression models for reaction development

(2018) Celine B. Santiago et al.   Chemical Science

Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future

(2017) Pavel Polishchuk   Journal of Chemical Information and Modeling

Parametrization of Non-covalent Interactions for Transition State Interrogation Applied to Asymmetric Catalysis

(2017) Manuel Orlandi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exploiting and Understanding the Selectivity of Ru-N-Heterocyclic Carbene Metathesis Catalysts for the Ethenolysis of Cyclic Olefins to α,ω-Dienes

(2017) Pascal S. Engl et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C–H Activation Reactions: An Experimental and Computational Study

(2017) Tiffany Piou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nickel-Catalyzed Enantioselective Reductive Cross-Coupling of Styrenyl Aziridines

(2017) Brian P. Woods et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exploiting non-covalent π interactions for catalyst design

(2017) Andrew J. Neel et al.   NATURE

Parameterization of phosphine ligands demonstrates enhancement of nickel catalysis via remote steric effects

(2017) Kevin Wu et al.   Nature Chemistry

Transfer hydrogenation of ortho-hydroxybenzophenone ketimines catalysed by BINOL-derived phosphoric acid occurs by a 14-membered bifunctional transition structure

(2017) Jolene P. Reid et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

About Underappreciated Yet Active Conformations of Thiourea Organocatalysts

(2017) Adriana Supady et al.   ORGANIC LETTERS

Enantioselective Conjugate Addition Catalyzed by a Copper Phosphoramidite Complex: Computational and Experimental Exploration of Asymmetric Induction

(2017) Ruchuta Ardkhean et al.   ACS Catalysis

Computationally-Led Ligand Modification using Interplay between Theory and Experiments: Highly Active Chiral Rhodium Catalyst Controlled by Electronic Effects and CH-π Interactions

(2017) Toshinobu Korenaga et al.   ADVANCED SYNTHESIS & CATALYSIS

Faster, Catalyst! React! React! Exploiting Computational Chemistry for Catalyst Development and Design

(2016) Dean J. Tantillo   ACCOUNTS OF CHEMICAL RESEARCH

The Development of Multidimensional Analysis Tools for Asymmetric Catalysis and Beyond

(2016) Matthew S. Sigman et al.   ACCOUNTS OF CHEMICAL RESEARCH

Elucidation of Mechanisms and Selectivities of Metal-Catalyzed Reactions using Quantum Chemical Methodology

(2016) Stefano Santoro et al.   ACCOUNTS OF CHEMICAL RESEARCH

Theory and Modeling of Asymmetric Catalytic Reactions

(2016) Yu-hong Lam et al.   ACCOUNTS OF CHEMICAL RESEARCH

Computation and Experiment: A Powerful Combination to Understand and Predict Reactivities

(2016) Theresa Sperger et al.   ACCOUNTS OF CHEMICAL RESEARCH

Computational Catalysis Using the Artificial Force Induced Reaction Method

(2016) W. M. C. Sameera et al.   ACCOUNTS OF CHEMICAL RESEARCH

Prediction of Stereochemistry using Q2MM

(2016) Eric Hansen et al.   ACCOUNTS OF CHEMICAL RESEARCH

Catalytic Control in Cyclizations: From Computational Mechanistic Understanding to Selectivity Prediction

(2016) Qian Peng et al.   ACCOUNTS OF CHEMICAL RESEARCH

A Practical Guide for Predicting the Stereochemistry of Bifunctional Phosphoric Acid Catalyzed Reactions of Imines

(2016) Jolene P. Reid et al.   ACCOUNTS OF CHEMICAL RESEARCH

Noncovalent Interactions in Organocatalysis and the Prospect of Computational Catalyst Design

(2016) Steven E. Wheeler et al.   ACCOUNTS OF CHEMICAL RESEARCH

Computing organic stereoselectivity – from concepts to quantitative calculations and predictions

(2016) Qian Peng et al.   CHEMICAL SOCIETY REVIEWS

Development of a True Transition State Force Field from Quantum Mechanical Calculations

(2016) Ádám Madarász et al.   Journal of Chemical Theory and Computation

Construction of Stereogenic α,α-Disubstituted Cycloalkanones via 1° Amine Thiourea Dual Catalysis: Experimental Scope and Computational Analyses

(2016) Jun Yong Kang et al.   JOURNAL OF ORGANIC CHEMISTRY

Diversity of Secondary Structure in Catalytic Peptides with β-Turn-Biased Sequences

(2016) Anthony J. Metrano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantiodivergent Fluorination of Allylic Alcohols: Data Set Design Reveals Structural Interplay between Achiral Directing Group and Chiral Anion

(2016) Andrew J. Neel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Goldilocks Catalysts: Computational Insights into the Role of the 3,3′ Substituents on the Selectivity of BINOL-Derived Phosphoric Acid Catalysts

(2016) Jolene P. Reid et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cinchona Urea-Catalyzed Asymmetric Sulfa-Michael Reactions: The Brønsted Acid−Hydrogen Bonding Model

(2016) Matthew N. Grayson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Development and Analysis of a Pd(0)-Catalyzed Enantioselective 1,1-Diarylation of Acrylates Enabled by Chiral Anion Phase Transfer

(2016) Eiji Yamamoto et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Developing a Modern Approach To Account for Steric Effects in Hammett-Type Correlations

(2016) Celine B. Santiago et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Parameterization of phosphine ligands reveals mechanistic pathways and predicts reaction outcomes

(2016) Zachary L. Niemeyer et al.   Nature Chemistry

QM/MM study on the enantioselectivity of spiroacetalization catalysed by an imidodiphosphoric acid catalyst: how confinement works

(2016) Luis Simón et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

The creation and characterisation of a National Compound Collection: the Royal Society of Chemistry pilot

(2016) David M. Andrews et al.   Chemical Science

Computational ligand design in enantio- and diastereoselective ynamide [5+2] cycloisomerization

(2016) R. N. Straker et al.   Nature Communications

Origins of Stereoselectivity in Peptide-Catalyzed Kinetic Resolution of Alcohols

(2016) Rong-Zhen Liao et al.   ACS Catalysis

Design of Organocatalysts for Asymmetric Propargylations through Computational Screening

(2016) Analise C. Doney et al.   ACS Catalysis

Enantioselective Desymmetrization of Prochiral Cyclohexanones by Organocatalytic Intramolecular Michael Additions to α,β-Unsaturated Esters

(2015) Adam D. Gammack Yamagata et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights

(2015) Theresa Sperger et al.   CHEMICAL REVIEWS

Physical-Organic Chemistry: A Swiss Army Knife

(2015) George M. Whitesides   ISRAEL JOURNAL OF CHEMISTRY

Heuristics-Guided Exploration of Reaction Mechanisms

(2015) Maike Bergeler et al.   Journal of Chemical Theory and Computation

Predicting Electrocatalytic Properties: Modeling Structure–Activity Relationships of Nitroxyl Radicals

(2015) David P. Hickey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantioselective Dehydrogenative Heck Arylations of Trisubstituted Alkenes with Indoles to Construct Quaternary Stereocenters

(2015) Chun Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantitatively Analyzing Metathesis Catalyst Activity and Structural Features in Silica-Supported Tungsten Imido–Alkylidene Complexes

(2015) Victor Mougel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions

(2015) Gui-Juan Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A data-intensive approach to mechanistic elucidation applied to chiral anion catalysis

(2015) A. Milo et al.   SCIENCE

Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation

(2014) Laura E. Rush et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform

(2014) M. Álvarez-Moreno et al.   Journal of Chemical Information and Modeling

Non-innocent Additives in a Palladium(II)-Catalyzed C–H Bond Activation Reaction: Insights into Multimetallic Active Catalysts

(2014) Megha Anand et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interrogating selectivity in catalysis using molecular vibrations

(2014) Anat Milo et al.   NATURE

Discovering chemistry with an ab initio nanoreactor

(2014) Lee-Ping Wang et al.   Nature Chemistry

Performance of DFT methods and origin of stereoselectivity in bipyridine N,N′-dioxide catalyzed allylation and propargylation reactions

(2014) Diana Sepúlveda et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Dispersion Makes the Difference: Bisligated Transition States Found for the Oxidative Addition of Pd(PtBu3)2 to Ar-OSO2R and Dispersion-Controlled Chemoselectivity in Reactions with Pd[P(iPr)(tBu2)]2

(2014) Eirik Lyngvi et al.   ORGANOMETALLICS

Designer substrate library for quantitative, predictive modeling of reaction performance

(2014) E. N. Bess et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

THF Solvent as a Proton Shuttle in the AuCl3-Catalyzed Cycloisomerization of a Bromoallenyl Ketone: A Mechanistic DFT Study

(2014) Yuanzhi Xia et al.   SYNTHESIS-STUTTGART

Prospects for the Computational Design of Bipyridine N,N′-Dioxide Catalysts for Asymmetric Propargylation Reactions

(2014) Benjamin J. Rooks et al.   ACS Catalysis

DFT Study of the Mechanism and Origin of Enantioselectivity in Chiral BINOL-Phosphoric Acid Catalyzed Transfer Hydrogenation of Ketimine and α-Imino Ester Using Benzothiazoline

(2013) Yukihiro Shibata et al.   JOURNAL OF ORGANIC CHEMISTRY

Catalytic C–C and C–Heteroatom Bond Formation Reactions: In Situ Generated or Preformed Catalysts? Complicated Mechanistic Picture Behind Well-Known Experimental Procedures

(2013) Alexey S. Kashin et al.   JOURNAL OF ORGANIC CHEMISTRY

Using Physical Organic Parameters To Correlate Asymmetric Catalyst Performance

(2013) Kaid C. Harper et al.   JOURNAL OF ORGANIC CHEMISTRY

Prediction of Catalyst and Substrate Performance in the Enantioselective Propargylation of Aliphatic Ketones by a Multidimensional Model of Steric Effects

(2013) Kaid C. Harper et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Aromatic Interactions as Control Elements in Stereoselective Organic Reactions

(2012) Elizabeth H. Krenske et al.   ACCOUNTS OF CHEMICAL RESEARCH

Understanding Substituent Effects in Noncovalent Interactions Involving Aromatic Rings

(2012) Steven E. Wheeler   ACCOUNTS OF CHEMICAL RESEARCH

Mechanistic Insights into the BINOL-Derived Phosphoric Acid-Catalyzed Asymmetric Allylboration of Aldehydes

(2012) Matthew N. Grayson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multidimensional steric parameters in the analysis of asymmetric catalytic reactions

(2012) Kaid C. Harper et al.   Nature Chemistry

Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities

(2011) Paul Ha-Yeon Cheong et al.   CHEMICAL REVIEWS

Carboxylation of Arene CH Bonds with CO2: A DFT-Based Approach to Catalyst Design

(2011) Andreas Uhe et al.   CHEMISTRY-A EUROPEAN JOURNAL

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

A Model for the Enantioselectivity of Imine Reactions Catalyzed by BINOL−Phosphoric Acid Catalysts

(2011) Luis Simón et al.   JOURNAL OF ORGANIC CHEMISTRY

A Systematic Investigation of Quaternary Ammonium Ions as Asymmetric Phase-Transfer Catalysts. Application of Quantitative Structure Activity/Selectivity Relationships

(2011) Scott E. Denmark et al.   JOURNAL OF ORGANIC CHEMISTRY

Inversion or Retention? Effects of Acidic Additives on the Stereochemical Course in Enantiospecific Suzuki–Miyaura Coupling of α-(Acetylamino)benzylboronic Esters

(2011) Tomotsugu Awano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transition-State Charge Stabilization through Multiple Non-covalent Interactions in the Guanidinium-Catalyzed Enantioselective Claisen Rearrangement

(2011) Christopher Uyeda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting and optimizing asymmetric catalyst performance using the principles of experimental design and steric parameters

(2011) K. C. Harper et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Three-Dimensional Correlation of Steric and Electronic Free Energy Relationships Guides Asymmetric Propargylation

(2011) K. C. Harper et al.   SCIENCE

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

DFT Study of Chiral-Phosphoric-Acid-Catalyzed Enantioselective Friedel-Crafts Reaction of Indole with Nitroalkene: Bifunctionality and Substituent Effect of Phosphoric Acid

(2010) Takashi Hirata et al.   Chemistry-An Asian Journal

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of Catalyst Acidity and Substrate Electronic Effects in a Hydrogen Bond-Catalyzed Enantioselective Reaction

(2010) Katrina H. Jensen et al.   JOURNAL OF ORGANIC CHEMISTRY

Investigation of the Mechanism of C(sp3)−H Bond Cleavage in Pd(0)-Catalyzed Intramolecular Alkane Arylation Adjacent to Amides and Sulfonamides

(2010) Sophie Rousseaux et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Linear Free-Energy Relationship Analysis of a Catalytic Desymmetrization Reaction of a Diarylmethane-bis(phenol)

(2010) Jeffrey L. Gustafson et al.   ORGANIC LETTERS

Attractive noncovalent interactions in asymmetric catalysis: Links between enzymes and small molecule catalysts

(2010) R. R. Knowles et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions

(2009) Robert S. Paton et al.   Journal of Chemical Information and Modeling

Examination of the Role of Taft-Type Steric Parameters in Asymmetric Catalysis

(2009) Matthew S. Sigman et al.   JOURNAL OF ORGANIC CHEMISTRY

DFT Study on the Factors Determining the Enantioselectivity of Friedel−Crafts Reactions of Indole withN-Acyl andN-Tosylimines Catalyzed by BINOL−Phosphoric Acid Derivatives

(2009) Luis Simón et al.   JOURNAL OF ORGANIC CHEMISTRY

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Mechanism of BINOL−Phosphoric Acid-Catalyzed Strecker Reaction of Benzyl Imines

(2009) Luis Simón et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantitative DFT Modeling of the Enantiomeric Excess for Dioxirane-Catalyzed Epoxidations

(2009) Severin T. Schneebeli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of Enantioselectivity in Rhodium Catalyzed Hydrogenations

(2009) Patrick J. Donoghue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highly Enantioselective Organocatalytic Biginelli and Biginelli-Like Condensations: Reversal of the Stereochemistry by Tuning the 3,3′-Disubstituents of Phosphoric Acids

(2009) Nan Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Ligand Effects in Homogeneous Au Catalysis

(2008) David J. Gorin et al.   CHEMICAL REVIEWS

Mechanism, Regioselectivity, and the Kinetics of Phosphine-Catalyzed [3+2] Cycloaddition Reactions of Allenoates and Electron-Deficient Alkenes

(2008) Yong Liang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Development of a Q2MM Force Field for the Asymmetric Rhodium Catalyzed Hydrogenation of Enamides

(2008) Patrick J. Donoghue et al.   Journal of Chemical Theory and Computation

Theoretical Study of the Mechanism of Hantzsch Ester Hydrogenation of Imines Catalyzed by Chiral BINOL-Phosphoric Acids

(2008) Luis Simón et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene

(2008) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin of Enantioselectivity in CF3−PIP-Catalyzed Kinetic Resolution of Secondary Benzylic Alcohols

(2008) Ximin Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational prediction of small-molecule catalysts

(2008) K. N. Houk et al.   NATURE

Quantitatively Correlating the Effect of Ligand-Substituent Size in Asymmetric Catalysis Using Linear Free Energy Relationships

(2007) Jeremie J. Miller et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION