Towards the online computer-aided design of catalytic pockets

Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning

(2019) Andrew F. Zahrt et al.   SCIENCE

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

B97-3c: A revised low-cost variant of the B97-D density functional method

(2018) Jan Gerit Brandenburg et al.   JOURNAL OF CHEMICAL PHYSICS

Highly Ambiphilic Room Temperature Stable Six-Membered Cyclic (Alkyl)(amino)carbenes

(2018) Cory M. Weinstein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron-Rich Metal Cations Enable Synthesis of High Molecular Weight, Linear Functional Polyethylenes

(2018) Wei Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Accurate DFT-D3 Calculations in a Small Basis Set

(2017) Jiří Hostaš et al.   Journal of Chemical Theory and Computation

NHC Ligands Tailored for Simultaneous Regio- and Enantiocontrol in Nickel-Catalyzed Reductive Couplings

(2017) Hengbin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantifying ligand effects in high-oxidation-state metal catalysis

(2017) Brennan S. Billow et al.   Nature Chemistry

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

(2017) Kevin Wu et al.   Nature Chemistry

The Development of Multidimensional Analysis Tools for Asymmetric Catalysis and Beyond

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

Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies

(2016) Adrian H. Mühlbach et al.   Journal of Chemical Theory and Computation

BRENDA in 2017: new perspectives and new tools in BRENDA

(2016) Sandra Placzek et al.   NUCLEIC ACIDS RESEARCH

SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps

(2016) Laura Falivene et al.   ORGANOMETALLICS

Cloud-based design and manufacturing: A new paradigm in digital manufacturing and design innovation

(2015) Dazhong Wu et al.   COMPUTER-AIDED DESIGN

Automated Design of Realistic Organometallic Molecules from Fragments

(2014) Marco Foscato et al.   Journal of Chemical Information and Modeling

Inversion of Enantioselectivity of a Mononuclear Non-Heme Iron(II)-dependent Hydroxylase by Tuning the Interplay of Metal-Center Geometry and Protein Structure

(2013) Sarah M. Pratter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

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

Ligand Steric Contours To Understand the Effects ofN-Heterocyclic Carbene Ligands on the Reversal of Regioselectivity in Ni-Catalyzed Reductive Couplings of Alkynes and Aldehydes

(2011) Peng Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2011) K. C. Harper et al.   SCIENCE

Comparing the Enantioselective Power of Steric and Electrostatic Effects in Transition-Metal-Catalyzed Asymmetric Synthesis

(2010) Albert Poater et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2009) Natalie Fey   DALTON TRANSACTIONS

SambVca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands

(2009) Albert Poater et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Two Roads Diverged:  The Structure of Hydroxymandelate Synthase fromAmycolatopsis orientalisin Complex with 4-Hydroxymandelate†,‡

(2008) June Brownlee et al.   BIOCHEMISTRY

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

Kemp elimination catalysts by computational enzyme design

(2008) Daniela Röthlisberger et al.   NATURE

Thermodynamics of N-Heterocyclic Carbene Dimerization: The Balance of Sterics and Electronics

(2008) Albert Poater et al.   ORGANOMETALLICS