The Impact of Computational Uncertainties on the Enantioselectivity Predictions: A Microkinetic Modeling of Ketone Transfer Hydrogenation with a Noyori‐type Mn‐diamine Catalyst

Automated in Silico Design of Homogeneous Catalysts

(2020) Marco Foscato et al.   ACS Catalysis

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

(2020) Jon Paul Janet et al.   ACS Central Science

Advances in Sustainable Catalysis: A Computational Perspective

(2019) Matthew G. Quesne et al.   Frontiers in Chemistry

Holistic prediction of enantioselectivity in asymmetric catalysis

(2019) Jolene P. Reid et al.   NATURE

Mechanistic Complexity of Asymmetric Transfer Hydrogenation with Simple Mn–Diamine Catalysts

(2019) Robbert van Putten et al.   ORGANOMETALLICS

Making machine learning a useful tool in the accelerated discovery of transition metal complexes

(2019) Heather J. Kulik   Wiley Interdisciplinary Reviews-Computational Molecular Science

Microkinetic modeling in homogeneous catalysis

(2018) Maria Besora et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Hydride Transfer Reactions Catalyzed by Cobalt Complexes

(2018) Wenying Ai et al.   CHEMICAL REVIEWS

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

(2018) Jolene P. Reid et al.   Nature Reviews Chemistry

The role of the metal-bound N–H functionality in Noyori-type molecular catalysts

(2018) Pavel A. Dub et al.   Nature Reviews Chemistry

Reliable Estimation of Prediction Uncertainty for Physicochemical Property Models

(2017) Jonny Proppe et al.   Journal of Chemical Theory and Computation

Why Does Alkylation of the N–H Functionality within M/NH Bifunctional Noyori-Type Catalysts Lead to Turnover?

(2017) Pavel A. Dub et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exhaustive conformational search for transition states: the case of catechol O -methyltransferase active site

(2017) Michael G. Medvedev et al.   MENDELEEV COMMUNICATIONS

Metal–Ligand Bifunctional Catalysis: The “Accepted” Mechanism, the Issue of Concertedness, and the Function of the Ligand in Catalytic Cycles Involving Hydrogen Atoms

(2017) Pavel A. Dub et al.   ACS Catalysis

Iron Group Hydrides in Noyori Bifunctional Catalysis

(2016) Robert H. Morris   CHEMICAL RECORD

The mechanism of enantioselective ketone reduction with Noyori and Noyori–Ikariya bifunctional catalysts

(2016) Pavel A. Dub et al.   DALTON TRANSACTIONS

Uncertainty quantification for quantum chemical models of complex reaction networks

(2016) Jonny Proppe et al.   FARADAY DISCUSSIONS

Uncertainty quantification for quantum chemical models of complex reaction networks

(2016) Jonny Proppe et al.   FARADAY DISCUSSIONS

Exploiting Metal–Ligand Bifunctional Reactions in the Design of Iron Asymmetric Hydrogenation Catalysts

(2015) Robert H. Morris   ACCOUNTS OF CHEMICAL RESEARCH

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

Heterogeneous and homogeneous catalysis for the hydrogenation of carboxylic acid derivatives: history, advances and future directions

(2015) James Pritchard et al.   CHEMICAL SOCIETY REVIEWS

Pincer-Type Complexes for Catalytic (De)Hydrogenation and Transfer (De)Hydrogenation Reactions: Recent Progress

(2015) Svenja Werkmeister et al.   CHEMISTRY-A EUROPEAN JOURNAL

Catalytic asymmetric transfer hydrogenation of ketones: recent advances

(2015) Francisco Foubelo et al.   TETRAHEDRON-ASYMMETRY

Bond Activation and Catalysis by Ruthenium Pincer Complexes

(2014) Chidambaram Gunanathan et al.   CHEMICAL REVIEWS

Molecular catalysts for hydrogen production from alcohols

(2014) Monica Trincado et al.   Energy & Environmental Science

Unravelling the Mechanism of the Asymmetric Hydrogenation of Acetophenone by [RuX2(diphosphine)(1,2-diamine)] Catalysts

(2014) Pavel A. Dub et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Applications of Acceptorless Dehydrogenation and Related Transformations in Chemical Synthesis

(2013) C. Gunanathan et al.   SCIENCE

Large-Scale Carbonyl Reductions in the Pharmaceutical Industry

(2012) Javier Magano et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Catalytic Reductive Transformations of Carboxylic and Carbonic Acid Derivatives Using Molecular Hydrogen

(2012) Pavel A. Dub et al.   ACS Catalysis

Oxo-Tethered Ruthenium(II) Complex as a Bifunctional Catalyst for Asymmetric Transfer Hydrogenation and H2Hydrogenation

(2011) Taichiro Touge et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chiral Ruthenabicyclic Complexes: Precatalysts for Rapid, Enantioselective, and Wide-Scope Hydrogenation of Ketones

(2011) Kazuhiko Matsumura et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic Hydrogenation of Esters. Development of an Efficient Catalyst and Processes for Synthesising (R)-1,2-Propanediol and 2-(l-Menthoxy)ethanol

(2011) Wataru Kuriyama et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Asymmetric hydrosilylation, transfer hydrogenation and hydrogenation of ketones catalyzed by iridium complexes

(2009) Raluca Malacea et al.   COORDINATION CHEMISTRY REVIEWS

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