Computational Ligand Descriptors for Catalyst Design

The Cambridge Structural Database

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Applications of Palladium-Catalyzed C–N Cross-Coupling Reactions

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Palladium-Catalyzed Suzuki−Miyaura Cross-Coupling Reactions Employing Dialkylbiaryl Phosphine Ligands

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Applied Hydroformylation

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N-Heterocyclic carbene (NHC) ligands and palladium in homogeneous cross-coupling catalysis: a perfect union

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The Measure of All Rings—N‐Heterocyclic Carbenes

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Percent buried volume for phosphine and N-heterocyclic carbene ligands: steric properties in organometallic chemistry

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Quantifying and understanding the electronic properties of N-heterocyclic carbenes

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

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Ligand Bite Angle Effects in Metal-catalyzed C−C Bond Formation

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C–N bond forming cross-coupling reactions: an overview

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Stereoelectronic parameters associated with N-heterocyclic carbene (NHC) ligands: A quest for understanding

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Electronic Properties of N-Heterocyclic Carbenes and Their Experimental Determination

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

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Samb V ca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands

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Machine Learning in Computer-Aided Synthesis Planning

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Cross-Couplings Using Aryl Ethers via C–O Bond Activation Enabled by Nickel Catalysts

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Steric and Electronic Properties of N-Heterocyclic Carbenes (NHC): A Detailed Study on Their Interaction with Ni(CO) 4

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Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes

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Computer‐Assisted Synthetic Planning: The End of the Beginning

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Bite angle effects of diphosphines in C–C and C–X bond forming cross coupling reactions

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

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The bite angle makes the difference: a practical ligand parameter for diphosphine ligands

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Donor–Acceptor Properties of Ligands from the Natural Orbitals for Chemical Valence

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31P NMR Chemical Shifts of Carbene–Phosphinidene Adducts as an Indicator of the π‐Accepting Properties of Carbenes

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Comparative Investigation of Ruthenium-Based Metathesis Catalysts Bearing N-Heterocyclic Carbene (NHC) Ligands

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Chemistry of Iron N -Heterocyclic Carbene Complexes: Syntheses, Structures, Reactivities, and Catalytic Applications

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Predictive and mechanistic multivariate linear regression models for reaction development

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Asymmetric homogeneous hydrogenations at scale

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Bite angle effects in diphosphine metal catalysts: steric or electronic?

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Quantifying and understanding the steric properties of N-heterocyclic carbenes

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

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Determining the π-Acceptor Properties of N-Heterocyclic Carbenes by Measuring the 77Se NMR Chemical Shifts of Their Selenium Adducts

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Sterically demanding trialkylphosphines for palladium-catalyzed cross coupling reactions—alternatives to PtBu3

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The Development of Multidimensional Analysis Tools for Asymmetric Catalysis and Beyond

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Synthetic and Structural Studies of (NHC)Pd(allyl)Cl Complexes (NHC =N-heterocyclic carbene)

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Relation between singlet-triplet gaps and bond energies

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Copper–NHC complexes in catalysis

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

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What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the π-accepting abilities of N-heterocyclic carbenes?

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An improved method for the computation of ligand steric effects based on solid angles

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Determining the Ligand Properties of N‐Heterocyclic Carbenes from 77Se NMR Parameters

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Addressing Challenges in Palladium‐Catalyzed Cross‐Coupling Reactions Through Ligand Design

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Mechanism of Ruthenium-Catalyzed Olefin Metathesis Reactions from a Theoretical Perspective

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Pushing Electrons—Which Carbene Ligand for Which Application?

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

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Computed Ligand Electronic Parameters from Quantum Chemistry and Their Relation to Tolman Parameters, Lever Parameters, and Hammett Constants

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Bonding Analysis of N‐Heterocyclic Carbene Tautomers and Phosphine Ligands in Transition‐Metal Complexes: A Theoretical Study

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Designing Pd–N-Heterocyclic Carbene Complexes for High Reactivity and Selectivity for Cross-Coupling Applications

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Quantum Machine Learning in Chemical Compound Space

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molSimplify: A toolkit for automating discovery in inorganic chemistry

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Chemical bonding in transition metal carbene complexes

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Parameterization of phosphine ligands reveals mechanistic pathways and predicts reaction outcomes

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

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Quantitative Structure−Activity Relationships of Ruthenium Catalysts for Olefin Metathesis

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Holy Grails for Computational Organic Chemistry and Biochemistry

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

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

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Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network

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Predicting electronic structure properties of transition metal complexes with neural networks

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

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Donor Properties of a Series of Two-Electron Ligands

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High-Oxidation-State 3d Metal (Ti–Cu) Complexes withN-Heterocyclic Carbene Ligation

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Stable, Three-Coordinate Ni(CO) 2 (NHC) (NHC = N -Heterocyclic Carbene) Complexes Enabling the Determination of Ni−NHC Bond Energies

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Quantifying the Electronic Effect of Substituted Phosphine Ligands via Molecular Electrostatic Potential

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Flexibility of N-Heterocyclic Carbene Ligands in Ruthenium Complexes Relevant to Olefin Metathesis and Their Impact in the First Coordination Sphere of the Metal

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Predicting the net donating ability of phosphines?do we need sophisticated theoretical methods?

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Ab initio study on the stability of diaminocarbenes

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AARON: An Automated Reaction Optimizer for New Catalysts

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The 'wired' universe of organic chemistry

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

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A unified ligand electronic parameter based on 13 C NMR spectroscopy of N-heterocyclic carbene complexes

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Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient?

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Exact ligand cone angles

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Bisphosphines: A Prominent Ancillary Ligand Class for Application in Nickel-Catalyzed C–N Cross-Coupling

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Computational Catalysis Using the Artificial Force Induced Reaction Method

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A leap forward in iridium–NHC catalysis: new horizons and mechanistic insights

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

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Development of a Ligand Knowledge Base, Part 1: Computational Descriptors for Phosphorus Donor Ligands

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Predicting electronic structure properties of transition metal complexes with neural networks

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Computed ligand effects on the oxidative addition of phenyl halides to phosphine supported palladium(0) catalysts

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

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Synthesis and application of chiral monodentate phosphines in asymmetric hydrogenation

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Electronic Structure Trends in N‐Heterocyclic Carbenes (NHCs) with Varying Number of Nitrogen Atoms and NHCTransition‐Metal Bond Properties

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Cone angles: Tolman's and Plato's

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Computational Descriptors for Chelating P,P- and P,N-Donor Ligands 1

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Molecular Electrostatic Potential Approach to Determining the Steric Effect of Phosphine Ligands in Organometallic Chemistry

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Computational Kinetics of Cobalt‐Catalyzed Alkene Hydroformylation

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Parameterization of Acyclic Diaminocarbene Ligands Applied to a Gold(I)-Catalyzed Enantioselective Tandem Rearrangement/Cyclization

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A Priori Assessment of the Stereoelectronic Profile of Phosphines and Phosphites

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Rational design of diphosphorus ligands – a route to superior catalysts

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

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How Important Is Backbonding in Metal Complexes Containing N‐Heterocyclic Carbenes? Structural and NBO Analysis

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Direct Measure of Metal–Ligand Bonding Replacing the Tolman Electronic Parameter

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Mechanism and reactivity in the Morita–Baylis–Hillman reaction: the challenge of accurate computations

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