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Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

https://doi.org/10.1021/jp050536c
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Accurate description of van der Waals complexes by density functional theory including empirical corrections
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Construction of An Accurate Self-interaction-corrected Correlation Energy Functional Based on An Electron Gas with A Gap
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Zur Theorie der Kernmassen
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A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons
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Potential-energy functions of diatomic molecules of the noble gases I. Like nuclear species
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Multi-coefficient Gaussian-3 method for calculating potential energy surfaces
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Note on Exchange Phenomena in the Thomas Atom
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Ab initio molecular orbital theory
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Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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Defining the Domain of Density Functionals: Charge-Transfer Complexes
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Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer
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MC-QCISD: Multi-Coefficient Correlation Method Based on Quadratic Configuration Interaction with Single and Double Excitations
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Adiabatic Connection for Kinetics
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Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
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Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3
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Small Representative Benchmarks for Thermochemical Calculations
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Performance of Density Functionals for Calculating Barrier Heights of Chemical Reactions Relevant to Astrophysics
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Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
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Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
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Rationale for mixing exact exchange with density functional approximations
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Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
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Optimized density functionals from the extended G2 test set
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Development and assessment of new exchange-correlation functionals
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Gaussian-3 (G3) theory for molecules containing first and second-row atoms
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Gaussian-3 theory using reduced Mo/ller-Plesset order
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Simulation of delocalized exchange by local density functionals
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The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
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Left-right correlation energy
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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Pseudo-spectral dipole oscillator strengths and dipole-dipole and triple-dipole dispersion energy coefficients for HF, HCl, HBr, He, Ne, Ar, Kr and Xe
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The development of new exchange-correlation functionals: 3
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Electronic Structure of Solids
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Note on an Approximation Treatment for Many-Electron Systems
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Self-interaction correction to density-functional approximations for many-electron systems
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Accurate and simple analytic representation of the electron-gas correlation energy
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Generalized Gradient Approximation Made Simple
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Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation
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Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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Quantum Theory of Matter
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In Pursuit of the "Divine" Functional

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A Redox‐active Cyclometalated Platinum Ring Enables Synthetic Post‐processing of a [2]Rotaxane
inferred← citeshttps://doi.org/10.1002/ange.202416764openalex-snapshot
Increasing the Donor Strength of Alkenylphosphines by Twisting the C=C Double Bond
inferred← citeshttps://doi.org/10.1002/ange.202500074openalex-snapshot
Rhodium‐Catalyzed 1,5‐Sigma Migratory Ring Expansion of gem ‐Difluorodienyl Cyclopropanes and Cyclobutanes
inferred← citeshttps://doi.org/10.1002/ange.202503331openalex-snapshot
Reactions of R3PNNPR3 Species with Boranes: Classical Adducts, FLPs, and Radical Cations
inferred← citeshttps://doi.org/10.1002/ange.202507673openalex-snapshot
Identification of Ti(salen) Complexes for Efficient Catalysis in Single‐Electron Steps by Cyclic Voltammetry
inferred← citeshttps://doi.org/10.1002/ange.202515888openalex-snapshot
Transition‐Metal‐Free Carbonyl Redox: A Ketene in Three Oxidation States
inferred← citeshttps://doi.org/10.1002/ange.202516731openalex-snapshot
Photocatalyzed Ring Expansion of α‐Ketosulfonylaziridines: Ready Access to δ‐Sultams
inferred← citeshttps://doi.org/10.1002/ange.202521436openalex-snapshot
Photochemical Deracemization of Chromanes and its Application to the Synthesis of Enantiopure Bioactive Compounds
inferred← citeshttps://doi.org/10.1002/ange.5617321openalex-snapshot
Synergistic Silylium‐Ion and Palladium Catalysis Enables Migratory Alkene Silylation With Allylsilanes by Formal C–H/C–Si Metathesis
inferred← citeshttps://doi.org/10.1002/anie.200704791openalex-snapshot
Activation of Methane by Oligomeric (Al 2 O 3 ) x + ( x =3,4,5): The Role of Oxygen‐Centered Radicals in Thermal Hydrogen‐Atom Abstraction
inferred← citeshttps://doi.org/10.1002/anie.201208750openalex-snapshot
Facile Carbon Monoxide Reduction at Intramolecular Frustrated Phosphane/Borane Lewis Pair Templates
inferred← citeshttps://doi.org/10.1002/anie.201304674openalex-snapshot
Dispersion‐Driven Conformational Isomerism in σ‐Bonded Dimers of Larger Acenes
inferred← citeshttps://doi.org/10.1002/anie.201306082openalex-snapshot
6‐Trifluoromethyl‐Phenanthridines through Radical Trifluoromethylation of Isonitriles
inferred← citeshttps://doi.org/10.1002/anie.201502850openalex-snapshot
Observation of a Thermally Induced Bora‐Nazarov Cyclization at a Phosphole Framework
inferred← citeshttps://doi.org/10.1002/anie.201509548openalex-snapshot
Amide‐Substituted Titanocenes in Hydrogen‐Atom Transfer Catalysis
inferred← citeshttps://doi.org/10.1002/anie.201601242openalex-snapshot
Highly Active Titanocene Catalysts for Epoxide Hydrosilylation: Synthesis, Theory, Kinetics, EPR Spectroscopy
inferred← citeshttps://doi.org/10.1002/anie.201601534openalex-snapshot
Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy
inferred← citeshttps://doi.org/10.1002/anie.201603760openalex-snapshot
Coupling of Carbon Monoxide with Nitrogen Monoxide at a Frustrated Lewis Pair Template
inferred← citeshttps://doi.org/10.1002/anie.201606426openalex-snapshot
Frustrated Lewis Pair Catalyzed Dehydrogenative Oxidation of Indolines and Other Heterocycles
inferred← citeshttps://doi.org/10.1002/anie.201608968openalex-snapshot
A Frustrated and Confused Lewis Pair
inferred← citeshttps://doi.org/10.1002/anie.201702882openalex-snapshot
SN2 Reactions at Tertiary Carbon Centers in Epoxides
inferred← citeshttps://doi.org/10.1002/anie.201704196openalex-snapshot
Full Selectivity Control in Cobalt(III)‐Catalyzed C−H Alkylations by Switching of the C−H Activation Mechanism
inferred← citeshttps://doi.org/10.1002/anie.201708271openalex-snapshot
Synergistic Manganese(I) C−H Activation Catalysis in Continuous Flow: Chemoselective Hydroarylation
inferred← citeshttps://doi.org/10.1002/anie.201711108openalex-snapshot
Distal Weak Coordination of Acetamides in Ruthenium(II)‐Catalyzed C−H Activation Processes
inferred← citeshttps://doi.org/10.1002/anie.201801324openalex-snapshot
1,4‐Iron Migration for Expedient Allene Annulations through Iron‐Catalyzed C−H/N−H/C−O/C−H Functionalizations
inferred← citeshttps://doi.org/10.1002/anie.201808034openalex-snapshot
Synthesis of 1,3‐Amino Alcohols by Hydroxy‐Directed Aziridination and Aziridine Hydrosilylation
inferred← citeshttps://doi.org/10.1002/anie.201808595openalex-snapshot
Enantioselective Cobalt(III)‐Catalyzed C−H Activation Enabled by Chiral Carboxylic Acid Cooperation
inferred← citeshttps://doi.org/10.1002/anie.201811668openalex-snapshot
Late‐Stage Peptide Diversification through Cobalt‐Catalyzed C−H Activation: Sequential Multicatalysis for Stapled Peptides
inferred← citeshttps://doi.org/10.1002/anie.201812705openalex-snapshot
Late‐Stage Diversification through Manganese‐Catalyzed C−H Activation: Access to Acyclic, Hybrid, and Stapled Peptides
inferred← citeshttps://doi.org/10.1002/anie.201812793openalex-snapshot
Taming Radical Intermediates for the Construction of Enantioenriched Trifluoromethylated Quaternary Carbon Centers
inferred← citeshttps://doi.org/10.1002/anie.201911282openalex-snapshot
Catalytic Difunctionalization of Unactivated Alkenes with Unreactive Hexamethyldisilane through Regeneration of Silylium Ions
inferred← citeshttps://doi.org/10.1002/anie.201912338openalex-snapshot
Single Electron Transfer to Diazomethane–Borane Adducts Prompts C−H Bond Activations
inferred← citeshttps://doi.org/10.1002/anie.201913781openalex-snapshot
Heterobifunctional Rotaxanes for Asymmetric Catalysis
inferred← citeshttps://doi.org/10.1002/anie.202007144openalex-snapshot
Regiodivergent C−H and Decarboxylative C−C Alkylation by Ruthenium Catalysis: ortho versus meta Position‐Selectivity
inferred← citeshttps://doi.org/10.1002/anie.202009353openalex-snapshot
The [(NHC)B(H)C6F5]+ Cations and Their [B](H)−CO Borane Carbonyls
inferred← citeshttps://doi.org/10.1002/anie.202013561openalex-snapshot
Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis
inferred← citeshttps://doi.org/10.1002/anie.202101054openalex-snapshot
Reactions of B2(o‐tolyl)4 with Boranes: Assembly of the Pentaborane(9), HB[B(o‐tolyl)(μ‐H)]4
inferred← citeshttps://doi.org/10.1002/anie.202102739openalex-snapshot
Titanocene‐Catalyzed [2+2] Cycloaddition of Bisenones and Comparison with Photoredox Catalysis and Established Methods
inferred← citeshttps://doi.org/10.1002/anie.202105092openalex-snapshot
Mechanism of the Arene‐Limited Nondirected C−H Activation of Arenes with Palladium**
inferred← citeshttps://doi.org/10.1002/anie.202105909openalex-snapshot
Facile Synthesis of Cyanide and Isocyanides from CO
inferred← citeshttps://doi.org/10.1002/anie.202106596openalex-snapshot
Cycloadditions of Donor–Acceptor Cyclopropanes and ‐butanes using S=N‐Containing Reagents: Access to Cyclic Sulfinamides, Sulfonamides, and Sulfinamidines
inferred← citeshttps://doi.org/10.1002/anie.202106846openalex-snapshot
A Primary Acyl Phosphine Stabilized by a Phosphonium Ylide
inferred← citeshttps://doi.org/10.1002/anie.202111486openalex-snapshot
Reactions of a Dilithiomethane with CO and N2O: An Avenue to an Anionic Ketene and a Hexafunctionalized Benzene
inferred← citeshttps://doi.org/10.1002/anie.202112233openalex-snapshot
Selective Catalytic Frustrated Lewis Pair Hydrogenation of CO2 in the Presence of Silylhalides
inferred← citeshttps://doi.org/10.1002/anie.202114044openalex-snapshot
Catalytic Asymmetric β‐Oxygen Elimination**
inferred← citeshttps://doi.org/10.1002/anie.202114485openalex-snapshot
Synthesis and Reactivity of a Neutral Homocyclic Silylene
inferred← citeshttps://doi.org/10.1002/anie.202115272openalex-snapshot
HFIP‐Assisted Single C−F Bond Activation of Trifluoromethyl Ketones using Visible‐Light Photoredox Catalysis
inferred← citeshttps://doi.org/10.1002/anie.202203311openalex-snapshot
Intramolecular Tricarbonyl‐Ene Reactions and α‐Hydroxy‐β‐Diketone Rearrangements Inspired by the Biosynthesis of Polycyclic Polyprenylated Acylphloroglucinols
inferred← citeshttps://doi.org/10.1002/anie.202203347openalex-snapshot
Intermolecular Carbosilylation of α‐Olefins with C(sp 3 )−C(sp) Bond Formation Involving Silylium‐Ion Regeneration
inferred← citeshttps://doi.org/10.1002/anie.202205735openalex-snapshot
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
inferred← citeshttps://doi.org/10.1002/anie.202206390openalex-snapshot
Gauging Radical Stabilization with Carbenes
inferred← citeshttps://doi.org/10.1002/anie.202207004openalex-snapshot
Total Synthesis and Prediction of Ulodione Natural Products Guided by DFT Calculations**
inferred← citeshttps://doi.org/10.1002/anie.202209241openalex-snapshot
Reactions of Frustrated Lewis Pairs with Chloro‐Diazirines: Cleavage of N=N Double Bonds
inferred← citeshttps://doi.org/10.1002/anie.202214235openalex-snapshot
Coordination Switch Drives Selective C−S Bond Formation by the Non‐Heme Sulfoxide Synthases**
inferred← citeshttps://doi.org/10.1002/anie.202301301openalex-snapshot
π‐π Catalysis Made Asymmetric—Enantiomerization Catalysis Mediated by the Chiral π‐System of a Perylene Bisimide Cyclophane
inferred← citeshttps://doi.org/10.1002/anie.202305295openalex-snapshot
Discrimination of the Enantiotopic Faces of Structurally Unbiased Carbenium Ions Employing a Cyclohexadiene‐Based Chiral Hydride Source
inferred← citeshttps://doi.org/10.1002/anie.202306184openalex-snapshot
Conjugated Nanohoop Polymers based on Antiaromatic Dibenzopentalenes for Charge Storage in Organic Batteries
inferred← citeshttps://doi.org/10.1002/anie.202309525openalex-snapshot
A Nuclearity‐Dependent Enantiodivergent Epoxide Opening via Enthalpy‐Controlled Mononuclear and Entropy‐Controlled Dinuclear (Salen)Titanium Catalysis
inferred← citeshttps://doi.org/10.1002/anie.202312587openalex-snapshot
Phosphino‐Phosphination Reactions: Frustrated Lewis Pair Reactivity of Phosphino‐Phosphonium Cations with Alkynes
inferred← citeshttps://doi.org/10.1002/anie.202314238openalex-snapshot
Confined Lewis Pairs: Investigation of the X−→Si20 Interaction in Halogen‐Encapsulating Silafulleranes
inferred← citeshttps://doi.org/10.1002/anie.202404319openalex-snapshot
Iron‐Catalyzed C−H Alkylation/Ring Opening with Vinylbenzofurans Enabled by Triazoles
inferred← citeshttps://doi.org/10.1002/anie.202405911openalex-snapshot
Stereoconvergent Approach to the Enantioselective Construction of α‐Quaternary Alcohols by Radical Epoxide Allylation
inferred← citeshttps://doi.org/10.1002/anie.202405936openalex-snapshot
Carbon‐Based Weakly Coordinating Anions: Molecular Design, Synthesis and Applications
inferred← citeshttps://doi.org/10.1002/anie.202411567openalex-snapshot
Site‐selective Photoredox‐Catalyzed Late‐stage Benzylic Hydrogen Isotope Exchange
inferred← citeshttps://doi.org/10.1002/anie.202413182openalex-snapshot
Methoxide‐Enabled Zirconium‐Catalyzed Migratory Alkene Hydrosilylation
inferred← citeshttps://doi.org/10.1002/anie.202415381openalex-snapshot
A Redox‐active Cyclometalated Platinum Ring Enables Synthetic Post‐processing of a [2]Rotaxane
inferred← citeshttps://doi.org/10.1002/anie.202416764openalex-snapshot
Increasing the Donor Strength of Alkenylphosphines by Twisting the C=C Double Bond
inferred← citeshttps://doi.org/10.1002/anie.202500074openalex-snapshot
Rhodium‐Catalyzed 1,5‐Sigma Migratory Ring Expansion of gem ‐Difluorodienyl Cyclopropanes and Cyclobutanes
inferred← citeshttps://doi.org/10.1002/anie.202503331openalex-snapshot
Reactions of R3PNNPR3 Species with Boranes: Classical Adducts, FLPs, and Radical Cations
inferred← citeshttps://doi.org/10.1002/anie.202507673openalex-snapshot
Identification of Ti(salen) Complexes for Efficient Catalysis in Single‐Electron Steps by Cyclic Voltammetry
inferred← citeshttps://doi.org/10.1002/anie.202515888openalex-snapshot
Transition‐Metal‐Free Carbonyl Redox: A Ketene in Three Oxidation States
inferred← citeshttps://doi.org/10.1002/anie.202516731openalex-snapshot
Photocatalyzed Ring Expansion of α‐Ketosulfonylaziridines: Ready Access to δ‐Sultams
inferred← citeshttps://doi.org/10.1002/anie.202521436openalex-snapshot
Photochemical Deracemization of Chromanes and its Application to the Synthesis of Enantiopure Bioactive Compounds
inferred← citeshttps://doi.org/10.1002/anie.5617321openalex-snapshot
Synergistic Silylium‐Ion and Palladium Catalysis Enables Migratory Alkene Silylation With Allylsilanes by Formal C–H/C–Si Metathesis
inferred← citeshttps://doi.org/10.1002/asia.201600060openalex-snapshot
Cyclic Amine/Borane Lewis Pairs by the Reaction of N,N‐Diallylaniline with Lancaster′s H2B‐C6F5 Reagent
inferred← citeshttps://doi.org/10.1002/asia.202101127openalex-snapshot
Steric Influence on Reactions of Benzyl Potassium Species with CO
inferred← citeshttps://doi.org/10.1002/bkcs.12819openalex-snapshot
A theoretical study for the linear free energy relationship of CH bond activation and the role of the axial ligand in cytochrome P450 model complexes
inferred← citeshttps://doi.org/10.1002/cctc.201200456openalex-snapshot
The Effect of the Fluorine Substitution on the Enantioselective Oxidation of Sulfides with Chiral Titanium Catalysts: A Combined Computational and Experimental Investigation
inferred← citeshttps://doi.org/10.1002/cctc.201300399openalex-snapshot
Electrosteric Activation by using Ion‐Tagged Prolines: A Combined Experimental and Computational Investigation
inferred← citeshttps://doi.org/10.1002/cctc.201500429openalex-snapshot
DFT Mechanistic Investigation of the Gold(I)‐Catalyzed Synthesis of Azepino[1,2‐a]indoles
inferred← citeshttps://doi.org/10.1002/cctc.201601113openalex-snapshot
Unveiling the Reaction Machinery of the [AuI]‐Catalyzed Synthesis of Substituted Acenes by a [1,5]‐H Shift Cascade Reaction
inferred← citeshttps://doi.org/10.1002/cctc.201701933openalex-snapshot
Covalent or Non‐Covalent? A Mechanistic Insight into the Enantioselective Brønsted Acid Catalyzed Dearomatization of Indoles with Allenamides
inferred← citeshttps://doi.org/10.1002/cctc.202000604openalex-snapshot
Frustrated Lewis Pair Catalyzed Reduction of Carbon Dioxide Using Hydroboranes: New DFT Mechanistic Insights
inferred← citeshttps://doi.org/10.1002/cctc.202000981openalex-snapshot
Mechanistic Insights for Aniline‐Catalyzed Halogenation Reactions
inferred← citeshttps://doi.org/10.1002/cctc.202001392openalex-snapshot
Mechanistic Insights for Iodane Mediated Aromatic Halogenation Reactions
inferred← citeshttps://doi.org/10.1002/cctc.202001396openalex-snapshot
Mechanistic Insights for Dimethyl Sulfoxide Catalyzed Aromatic Chlorination Reactions
inferred← citeshttps://doi.org/10.1002/cctc.202001755openalex-snapshot
Mechanistic Insights for Acid‐catalyzed Rearrangement of Quinoxalin‐2‐one with Diamine and Enamine
inferred← citeshttps://doi.org/10.1002/cctc.202100086openalex-snapshot
Mechanistic Insights for Nitromethane Activation into Reactive Nitrogenating Reagents
inferred← citeshttps://doi.org/10.1002/cctc.202100674openalex-snapshot
LiAlH4‐catalyzed Imine Hydrogenation with Dihydrogen: New DFT Mechanistic Insights
inferred← citeshttps://doi.org/10.1002/cctc.202100910openalex-snapshot
Catalytic Formation of Cyclic Carbonates using Gallium Aminotrisphenolate Compounds and Comparison to their Aluminium Congeners: A Combined Experimental and Computational Study
inferred← citeshttps://doi.org/10.1002/cctc.202200508openalex-snapshot
C−H Deprotonation and C=C Hydrogenation of N‐Heterocyclic Olefin with Calcium Hydride Complexes: Cooperative Ca−H−Ca Bridge versus Terminal Ca−H bond
inferred← citeshttps://doi.org/10.1002/chem.200600529openalex-snapshot
Methyl Vinyl Ketone+OH and Methacrolein+OH Oxidation Reactions: A Master Equation Analysis of the Pressure‐ and Temperature‐Dependent Rate Constants
inferred← citeshttps://doi.org/10.1002/chem.200600709openalex-snapshot
Proton Walk in the Aqueous Platinum Complex [TpPtMeCO] via a Sticky σ‐Methane Ligand
inferred← citeshttps://doi.org/10.1002/chem.200601007openalex-snapshot
DNA Base Trimers: Empirical and Quantum Chemical Ab Initio Calculations versus Experiment in Vacuo
inferred← citeshttps://doi.org/10.1002/chem.200800628openalex-snapshot
A Combined Experimental and Theoretical Study of the Molecular Inclusion of Organometallic Sandwich Complexes in a Cavitand Receptor
inferred← citeshttps://doi.org/10.1002/chem.200900211openalex-snapshot
Origin of the Correlation of the Rate Constant of Substrate Hydroxylation by Nonheme Iron(IV)–oxo Complexes with the Bond‐Dissociation Energy of the CH Bond of the Substrate
inferred← citeshttps://doi.org/10.1002/chem.200901421openalex-snapshot
Selective Metal‐Cation Recognition by [2.2]Ferrocenophanes: The Cases of Zinc‐ and Lithium‐Sensing
inferred← citeshttps://doi.org/10.1002/chem.200902110openalex-snapshot
A Combined Theoretical and Experimental Investigation on the Enantioselective Oxidation of Aryl Benzyl Sulfides in the Presence of a Chiral Titanium Catalyst
inferred← citeshttps://doi.org/10.1002/chem.201000560openalex-snapshot
Asymmetric Phase‐Transfer‐Catalyzed Intramolecular N‐Alkylation of Indoles and Pyrroles: A Combined Experimental and Theoretical Investigation
inferred← citeshttps://doi.org/10.1002/chem.201100475openalex-snapshot
Structural Features and Hydrogen‐Bond Properties of Galanthamine and Codeine: An Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1002/chem.201100898openalex-snapshot
Cooperative Supramolecular Polymerization and Amplification of Chirality in C3‐Symmetrical OPE‐Based Trisamides
inferred← citeshttps://doi.org/10.1002/chem.201200497openalex-snapshot
Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
inferred← citeshttps://doi.org/10.1002/chem.201300383openalex-snapshot
A QM/MM Investigation of the Catalytic Mechanism of Metal‐Ion‐Independent Core 2 β1,6‐N‐Acetylglucosaminyltransferase
inferred← citeshttps://doi.org/10.1002/chem.201404404openalex-snapshot
Mechanistic Study of the Titanocene(III)‐Catalyzed Radical Arylation of Epoxides
inferred← citeshttps://doi.org/10.1002/chem.201404725openalex-snapshot
Combining Experimental and Computational Studies to Understand and Predict Reactivities of Relevance to Homogeneous Catalysis
inferred← citeshttps://doi.org/10.1002/chem.201405129openalex-snapshot
Bio‐Inspired Transition Metal–Organic Hydride Conjugates for Catalysis of Transfer Hydrogenation: Experiment and Theory
inferred← citeshttps://doi.org/10.1002/chem.201405989openalex-snapshot
Cooperative GeN Bond Activation in Aluminium‐Functionalised Aminogermanes and Spontaneous Imine Elimination via an Intermediate Germyl Cation
inferred← citeshttps://doi.org/10.1002/chem.201406356openalex-snapshot
Hydrosilylation of Ketones, Imines and Nitriles Catalysed by Electrophilic Phosphonium Cations: Functional Group Selectivity and Mechanistic Considerations
inferred← citeshttps://doi.org/10.1002/chem.201501352openalex-snapshot
Rearrangement Reactions of Tritylcarbenes: Surprising Ring Expansion and Computational Investigation
inferred← citeshttps://doi.org/10.1002/chem.201502326openalex-snapshot
4,5‐Dihydro‐1,2,3‐oxadiazole: A Very Elusive Key Intermediate in Various Important Chemical Transformations
inferred← citeshttps://doi.org/10.1002/chem.201504852openalex-snapshot
Generation of Aryl Radicals through Reduction of Hypervalent Iodine(III) Compounds with TEMPONa: Radical Alkene Oxyarylation
inferred← citeshttps://doi.org/10.1002/chem.201505200openalex-snapshot
Why Does the Intramolecular Trimethylene‐Bridged Frustrated Lewis Pair Mes2PCH2CH2CH2B(C6F5)2 Not Activate Dihydrogen?
inferred← citeshttps://doi.org/10.1002/chem.201600230openalex-snapshot
CuH‐Catalysed Hydroamination of Styrene with Hydroxylamine Esters: A Coupled Cluster Scrutiny of Mechanistic Pathways
inferred← citeshttps://doi.org/10.1002/chem.201600386openalex-snapshot
Hydrogenation and Transfer Hydrogenation Promoted by Tethered Ru−S Complexes: From Cooperative Dihydrogen Activation to Hydride Abstraction/Proton Release from Dihydrogen Surrogates
inferred← citeshttps://doi.org/10.1002/chem.201602058openalex-snapshot
Rapid Dihydrogen Cleavage by Persistent Nitroxide Radicals under Frustrated Lewis Pair Conditions
inferred← citeshttps://doi.org/10.1002/chem.201602474openalex-snapshot
Twisted Polycyclic Aromatic Systems Prepared by Annulation of Bis(arylethynyl)arenes with Biphenylboronic Acids
inferred← citeshttps://doi.org/10.1002/chem.201700477openalex-snapshot
Intermolecular Redox‐Neutral Amine C−H Functionalization Induced by the Strong Boron Lewis Acid B(C 6 F 5 ) 3 in the Frustrated Lewis Pair Regime
inferred← citeshttps://doi.org/10.1002/chem.201701234openalex-snapshot
Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing Effects
inferred← citeshttps://doi.org/10.1002/chem.201702125openalex-snapshot
Diastereoselective Self‐Assembly of a Neutral Dinuclear Double‐Stranded Zinc(II) Helicate via Narcissistic Self‐Sorting
inferred← citeshttps://doi.org/10.1002/chem.201702371openalex-snapshot
Fluoro‐Carba‐Sugars are Glycomimetic Activators of the glmS Ribozyme
inferred← citeshttps://doi.org/10.1002/chem.201702528openalex-snapshot
Mild Cobalt(III)‐Catalyzed Allylative C−F/C−H Functionalizations at Room Temperature
inferred← citeshttps://doi.org/10.1002/chem.201703803openalex-snapshot
Copper‐Catalysed Aminoboration of Vinylarenes with Hydroxylamine Esters—A Computational Mechanistic Study
inferred← citeshttps://doi.org/10.1002/chem.201704977openalex-snapshot
On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex
inferred← citeshttps://doi.org/10.1002/chem.201705276openalex-snapshot
C−F Bond Activation by Silylium Cation/Phosphine Frustrated Lewis Pairs: Mono‐Hydrodefluorination of PhCF3, PhCF2H and Ph2CF2
inferred← citeshttps://doi.org/10.1002/chem.201800322openalex-snapshot
Dibenzo[a,e]pentalenophanes: Bending a Non‐Alternant Hydrocarbon
inferred← citeshttps://doi.org/10.1002/chem.201801651openalex-snapshot
Unraveling the Mechanism of 1,3‐Diyne Cross‐Metathesis Catalyzed by Silanolate‐Supported Tungsten Alkylidyne Complexes
inferred← citeshttps://doi.org/10.1002/chem.201804705openalex-snapshot
Interactions of C−F Bonds with Hydridoboranes: Reduction, Borylation and Friedel–Crafts Alkylation
inferred← citeshttps://doi.org/10.1002/chem.201804777openalex-snapshot
Borane‐Catalyzed Synthesis of Quinolines Bearing Tetrasubstituted Stereocenters by Hydride Abstraction‐Induced Electrocyclization
inferred← citeshttps://doi.org/10.1002/chem.201900379openalex-snapshot
Reduction of Phosphine Oxide by Using Chlorination Reagents and Dihydrogen: DFT Mechanistic Insights
inferred← citeshttps://doi.org/10.1002/chem.201903407openalex-snapshot
Double Phosphinoboration of CO2: A Facile Route to Diphospha‐Ureas
inferred← citeshttps://doi.org/10.1002/chem.201904018openalex-snapshot
Iron‐Electrocatalyzed C−H Arylations: Mechanistic Insights into Oxidation‐Induced Reductive Elimination for Ferraelectrocatalysis
inferred← citeshttps://doi.org/10.1002/chem.201905389openalex-snapshot
Towards a Stronger Halogen Bond Involving Astatine: Unexpected Adduct with Bu 3 PO Stabilized by Hydrogen Bonding
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