The Computational Road to Better Catalysts

Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method—Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction

(2013) Miho Hatanaka et al.   Journal of Chemical Theory and Computation

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

Inter- and Intramolecular Interactions in Triptycene-Derived Bisphosphite Hydroformylation Catalysts: Structures, Energies, and Caveats for DFT-Assisted Ligand Design

(2013) Sebastian Schmidt et al.   ORGANOMETALLICS

Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

(2013) Satoshi Maeda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Palladium-Catalyzed Cross-Coupling: A Historical Contextual Perspective to the 2010 Nobel Prize

(2012) Carin C. C. Johansson Seechurn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Predicting the Enantioselectivity of the Copper-Catalysed Cyclopropanation of Alkenes by Using Quantitative Quadrant-Diagram Representations of the Catalysts

(2012) Sonia Aguado-Ullate et al.   CHEMISTRY-A EUROPEAN JOURNAL

Screening substituent and backbone effects on the properties of bidentate P,P-donor ligands (LKB-PPscreen)

(2012) Jesús Jover et al.   DALTON TRANSACTIONS

Design, Testing and Kinetic Analysis of Bulky Monodentate Phosphorus Ligands in the Mizoroki-Heck Reaction

(2012) Deborah L. Dodds et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds

(2012) Yunhan Chu 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

Beyond the Numbers: Charting Chemical Reaction Space

(2012) Paul M. Murray et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP)

(2012) Jesús Jover et al.   ORGANOMETALLICS

Striking a Compromise: Polar Functional Group Tolerance versus Insertion Barrier Height for Olefin Polymerization Catalysts

(2012) Wouter Heyndrickx et al.   ORGANOMETALLICS

3D-QSPR models for predicting the enantioselectivity and the activity for asymmetric hydroformylation of styrene catalyzed by Rh–diphosphane

(2012) Sonia Aguado-Ullate et al.   Catalysis Science & Technology

Transition metal catalysis by density functional theory and density functional theory/molecular mechanics

(2012) W. M. C. Sameera et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Stable Fluorophosphines: Predicted and Realized Ligands for Catalysis

(2011) Natalie Fey et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Magical Power of Transition Metals: Past, Present, and Future (Nobel Lecture)

(2011) Ei-ichi Negishi   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cross-Coupling Reactions Of Organoboranes: An Easy Way To Construct CC Bonds (Nobel Lecture)

(2011) Akira Suzuki   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

What makes for a good catalytic cycle? A theoretical study of the SPhos ligand in the Suzuki–Miyaura reaction

(2011) Sebastian Kozuch et al.   CHEMICAL COMMUNICATIONS

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

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

Theoretical Studies of Asymmetric Hydroformylation Using the Rh(R,S)-BINAPHOS Catalyst-Origin of Coordination Preferences and Stereoinduction

(2011) Sonia Aguado-Ullate et al.   CHEMISTRY-A EUROPEAN JOURNAL

Computational chemistry of molecular inorganic systems

(2011) Stuart A. Macgregor   DALTON TRANSACTIONS

Organometallic reactivity: the role of metal–ligand bond energies from a computational perspective

(2011) Natalie Fey et al.   DALTON TRANSACTIONS

Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation

(2011) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Fully Computational Lead-Development of Fluoro-Olefin Polymerization Catalysts

(2011) Jan-Philipp Werner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Carbon–Oxygen Bond Formation via Organometallic Baeyer–Villiger Transformations: A Computational Study on the Impact of Metal Identity

(2011) Travis M. Figg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Assessment of Stereoelectronic Effects in Grubbs First-Generation Olefin Metathesis Catalysis Using Molecular Electrostatic Potential

(2011) Jomon Mathew et al.   ORGANOMETALLICS

Quantum mechanics/molecular mechanics methods can be more accurate than full quantum mechanics in systems involving dispersion correlations

(2011) W. M. C. Sameera et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Finding Reaction Pathways for Multicomponent Reactions: The Passerini Reaction is a Four-Component Reaction

(2010) Satoshi Maeda et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Predictive modeling in homogeneous catalysis: a tutorial

(2010) Ana G. Maldonado et al.   CHEMICAL SOCIETY REVIEWS

Application of Q2MM to Stereoselective Reactions

(2010) Sten O. Nilsson Lill et al.   CURRENT ORGANIC CHEMISTRY

Accurate modelling of Pd(0) + PhX oxidative addition kinetics

(2010) Claire L. McMullin et al.   DALTON TRANSACTIONS

Use of Molecular Electrostatic Potential at the Carbene Carbon as a Simple and Efficient Electronic Parameter of N-heterocyclic Carbenes†

(2010) Jomon Mathew et al.   INORGANIC CHEMISTRY

Communications: A systematic method for locating transition structures of A+B→X type reactions

(2010) Satoshi Maeda et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic analysis of computed catalytic cycles

(2010) Andreas Uhe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Real size of ligands, reactants and catalysts: Studies of structure, reactivity and selectivity by ONIOM and other hybrid computational approaches☆

(2010) Valentine P. Ananikov et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

A systematic study on the RuHCl–BINAP-catalyzed asymmetric hydrogenation mechanism by the global reaction route mapping method☆

(2010) Koichi Ohno et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

A computational study of phosphine ligand effects in Suzuki–Miyaura coupling☆

(2010) Jesús Jover et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

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

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

Expansion of the Ligand Knowledge Base for Monodentate P-Donor Ligands (LKB-P)†

(2010) Jesús Jover et al.   ORGANOMETALLICS

The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

(2010) Maria Besora et al.   THEORETICAL CHEMISTRY ACCOUNTS

Backbone Diversity Analysis in Catalyst Design

(2009) Ana G. Maldonado et al.   ADVANCED SYNTHESIS & CATALYSIS

Is Enantioselectivity Predictable in Asymmetric Catalysis?

(2009) John M. Brown et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A ligand knowledge base for carbenes (LKB-C): maps of ligand space

(2009) Natalie Fey et al.   DALTON TRANSACTIONS

The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models

(2009) Natalie Fey   DALTON TRANSACTIONS

The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions

(2009) Shina C. L. Kamerlin et al.   FARADAY DISCUSSIONS

Prediction of Enantioselectivity in Rhodium Catalyzed Hydrogenations

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

Donor Properties of a Series of Two-Electron Ligands

(2009) Dmitry G. Gusev   ORGANOMETALLICS

Electronic and Steric Parameters of 76 N-Heterocyclic Carbenes in Ni(CO)3(NHC)

(2009) Dmitry G. Gusev   ORGANOMETALLICS

Building ligand knowledge bases for organometallic chemistry: Computational description of phosphorus(III)-donor ligands and the metal–phosphorus bond

(2008) Natalie Fey et al.   COORDINATION CHEMISTRY REVIEWS

QM/MM methods in inorganic chemistry

(2008) Carles Bo et al.   DALTON TRANSACTIONS

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

Lowest Transition State for the Chirality-Determining Step in Ru((R)-BINAP)-Catalyzed Asymmetric Hydrogenation of Methyl-3-Oxobutanoate

(2008) Satoshi Maeda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational prediction of small-molecule catalysts

(2008) K. N. Houk et al.   NATURE

Computational Descriptors for Chelating P,P- and P,N-Donor Ligands1

(2008) Natalie Fey et al.   ORGANOMETALLICS