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The Thermochemistry of London Dispersion‐Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Cyclopentadiene dimerization in cucurbiturils: Origin of catalysis, dynamics and solvent effect
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Intermolecular metallophilic interactions in palladium(II) chalcogenolate compounds – An experimental and theoretical study
inferred← citeshttps://doi.org/10.1021/acs.accounts.8b00505openalex-snapshot
Understanding and Quantifying London Dispersion Effects in Organometallic Complexes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00163openalex-snapshot
Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00446openalex-snapshot
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b02441openalex-snapshot
Accurate Gas Phase Formation Enthalpies of Alloys and Refractories Decomposition Products
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01295openalex-snapshot
Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01731openalex-snapshot
Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended Lagrangian
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00007openalex-snapshot
Co–C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00296openalex-snapshot
Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00359openalex-snapshot
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00515openalex-snapshot
Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00584openalex-snapshot
Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01163openalex-snapshot
Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00222openalex-snapshot
Surface Adsorption from the Exchange-Hole Dipole Moment Dispersion Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00180openalex-snapshot
Accuracy of Explicitly Correlated Local PNO-CCSD(T)
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00688openalex-snapshot
How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01183openalex-snapshot
Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00061openalex-snapshot
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00915openalex-snapshot
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00425openalex-snapshot
HFLD: A Nonempirical London Dispersion-Corrected Hartree–Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01266openalex-snapshot
Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods
inferred← citeshttps://doi.org/10.1021/acs.joc.5b00842openalex-snapshot
Cyclooctatetraenophanes: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c05850openalex-snapshot
β-Diketonate Coordination: Vibrational Properties, Electronic Structure, Molecular Topology, and Intramolecular Interactions. Beryllium(II), Copper(II), and Lead(II) as Study Cases
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b11229openalex-snapshot
Solvation of Palladium Clusters in an Ionic Liquid: A QM/MM Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.organomet.1c00662openalex-snapshot
Roads Not Taken: Mechanism and Origins of Regio- and Chemoselectivity of Directed Co III -Catalyzed Alkenylation of N -Pyridyl 2-Pyridone
inferred← citeshttps://doi.org/10.1021/acs.organomet.1c00670openalex-snapshot
Computational Evaluation and Design of Polyethylene Zirconocene Catalysts with Noncovalent Dispersion Interactions
inferred← citeshttps://doi.org/10.1021/acs.organomet.5b00349openalex-snapshot
Stabilization of an Electron-Unsaturated Pd(I)–Pd(I) Unit by Double Hemichelation
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00248openalex-snapshot
Evidence of a Donor–Acceptor (Ir–H)→SiR3Interaction in a Trapped Ir(III) Silane Catalytic Intermediate
inferred← citeshttps://doi.org/10.1021/acs.organomet.7b00720openalex-snapshot
Pushing Electrons—Which Carbene Ligand for Which Application?
inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00942openalex-snapshot
How To Make Your Computational Paper Interesting and Have It Published
inferred← citeshttps://doi.org/10.1021/acs.organomet.9b00207openalex-snapshot
Hierarchical Assembly toward Nanoparticles of a Chiral Palladium Supramolecular Complex Based on Bicyclo[3.3.1]nonane Framework
inferred← citeshttps://doi.org/10.1021/acscatal.5b01354openalex-snapshot
Role of Steric Attraction and Bite-Angle Flexibility in Metal-Mediated C–H Bond Activation
inferred← citeshttps://doi.org/10.1021/acscatal.9b04666openalex-snapshot
Unraveling the High Activity of Ylide-Functionalized Phosphines in Palladium-Catalyzed Amination Reactions: A Comparative Study with CyJohnPhos and P t Bu3
inferred← citeshttps://doi.org/10.1021/jacs.4c14399openalex-snapshot
Heterobimetallic Complexes That Point to When Bond Dissociation Energies Deviate from Computational Expectations
inferred← citeshttps://doi.org/10.1038/s41570-016-0004openalex-snapshot
London dispersion forces in sterically crowded inorganic and organometallic molecules
inferred← citeshttps://doi.org/10.1039/c5cp06600jopenalex-snapshot
A computationally efficient double hybrid density functional based on the random phase approximation
inferred← citeshttps://doi.org/10.1039/c6cc05395eopenalex-snapshot
Why metal–oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C–H bond strengths. A computational study
inferred← citeshttps://doi.org/10.1039/c7cp00735copenalex-snapshot
Comprehensive theoretical study of all 1812 C 60 isomers
inferred← citeshttps://doi.org/10.1039/c7cp04323fopenalex-snapshot
Noncovalent interactions underlying binary mixtures of amino acid based ionic liquids: insights from theory
inferred← citeshttps://doi.org/10.1039/c7dt00872dopenalex-snapshot
trans–cis C–Pd–C rearrangement in hemichelates
inferred← citeshttps://doi.org/10.1039/c7dt03473copenalex-snapshot
DFT methods applied to answer the question: how accurate is the ligand acidity constant method for estimating the p K a of transition metal hydride complexes MHXL 4 when X is varied?
inferred← citeshttps://doi.org/10.1039/c9cp01309aopenalex-snapshot
London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study
inferred← citeshttps://doi.org/10.1039/d0cp04696eopenalex-snapshot
Theoretical study on conformational energies of transition metal complexes
inferred← citeshttps://doi.org/10.1039/d4cp01514bopenalex-snapshot
Extension of the D3 and D4 London dispersion corrections to the full actinides series
inferred← citeshttps://doi.org/10.1063/1.4927476openalex-snapshot
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
inferred← citeshttps://doi.org/10.1063/1.4981521openalex-snapshot
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
inferred← citeshttps://doi.org/10.1063/1.4986953openalex-snapshot
Facing the challenge of predicting the standard formation enthalpies of n-butyl-phosphate species with ab initio methods
inferred← citeshttps://doi.org/10.1063/1.4993215openalex-snapshot
Extension of the D3 dispersion coefficient model
inferred← citeshttps://doi.org/10.1063/5.0085153openalex-snapshot
Assessing the persistence of chalcogen bonds in solution with neural network potentials
inferred← citeshttps://doi.org/10.1063/5.0258704openalex-snapshot
Unraveling cation–cation “attraction” in argentophilic interaction in 2,2′-bipydine coordinated silver complex
inferred← citeshttps://doi.org/10.1088/0953-8984/27/46/463002openalex-snapshot
Ion pairing in ionic liquids
inferred← citeshttps://doi.org/10.1088/2399-1984/aba109openalex-snapshot
Roadmap on post-DFT methods for nanoscience
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-xgr3q-v3openalex-snapshot
Density functional theory for van der Waals complexes: Size matters
inferred← citeshttps://doi.org/10.3390/atoms13090079openalex-snapshot
Theoretical Study of Spectroscopic Properties of Fe(III)(acac)3 Under All-Electron Scalar Relativistic Effects
inferred← citeshttps://doi.org/10.3390/molecules29184416openalex-snapshot
Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal–Chelator Complexes
inferred← citeshttps://doi.org/10.3762/bjoc.14.130openalex-snapshot
Cobalt-catalyzed C–H cyanations: Insights into the reaction mechanism and the role of London dispersion
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