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A post-Hartree–Fock model of intermolecular interactions
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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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High‐level ab initio methods for calculation of potential energy surfaces of van der Waals complexes
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Application of 25 density functionals to dispersion-bound homomolecular dimers
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A theoretical study of the dispersion-bound silane–methane dimer
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The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters
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Additivity methods in molecular polarizability
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Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model
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Towards extending the applicability of density functional theory to weakly bound systems
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Empirical correction to density functional theory for van der Waals interactions
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Ab initio study of Rg–N2 and Rg–C2 van der Waals complexes (Rg=He, Ne, Ar)
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CCSD(T) intermolecular potential between He atom and ClF molecule: Comparison with experiment
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Dispersion corrections to density functionals for water aromatic interactions
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Exchange-hole dipole moment and the dispersion interaction
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Numerical solution of Schrödinger’s equation in polyatomic molecules
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Time-dependent Hartree–Fock second-order molecular properties with a moderately sized basis set. II. Dispersion coefficients
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Reliable anisotropic dipole properties, and dispersion energy coefficients, for O2 evaluated using constrained dipole oscillator strength techniques
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An approximate exchange-correlation hole density as a functional of the natural orbitals
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Dipole oscillator strength properties and dispersion energies for CI 2
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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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Density-functional exchange-energy approximation with correct asymptotic behavior
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Ground-state correlation energies for atomic ions with 3 to 18 electrons
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Calculation of properties of two-center systems
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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inferred← citeshttps://doi.org/10.1002/jcc.24801openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.24835openalex-snapshot
DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes
inferred← citeshttps://doi.org/10.1002/jcc.25084openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.25833openalex-snapshot
Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model
inferred← citeshttps://doi.org/10.1002/jcc.26371openalex-snapshot
Chalcogen–mercury bond formation and disruption in model Rabenstein's reactions: A computational analysis
inferred← citeshttps://doi.org/10.1002/jcc.26726openalex-snapshot
Implicit solvation in domain based pair natural orbital coupled cluster ( DLPNO‐CCSD ) theory
inferred← citeshttps://doi.org/10.1002/jcc.26884openalex-snapshot
Cage‐size effects on the encapsulation of P2 by fullerenes
inferred← citeshttps://doi.org/10.1002/jcc.27028openalex-snapshot
Beryllium bonding with noble gas atoms
inferred← citeshttps://doi.org/10.1002/jcc.27057openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.70077openalex-snapshot
Reversible Hydrogen Storage by Planar Hypercoordinate Hydrogen Clusters
inferred← citeshttps://doi.org/10.1002/jcc.70265openalex-snapshot
Hydrogen Bond Benchmark: Focal‐Point Analysis and Assessment of DFT Functionals
inferred← citeshttps://doi.org/10.1002/open.201402132openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/open.201500192openalex-snapshot
Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources
inferred← citeshttps://doi.org/10.1002/open.202500502openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/poc.1606openalex-snapshot
Dispersion interactions in density‐functional theory
inferred← citeshttps://doi.org/10.1002/poc.3840openalex-snapshot
Tetrasubstituted bisadamantylidenes—Highly twisted alkenes
inferred← citeshttps://doi.org/10.1002/poc.3965openalex-snapshot
The quest for a triplet ground‐state alkene: Highly twisted C═C double bonds
inferred← citeshttps://doi.org/10.1002/poc.4096openalex-snapshot
Crystal structure and homopolar dihydrogen interactions in propano‐bridged indigo
inferred← citeshttps://doi.org/10.1002/poc.70084openalex-snapshot
A Hydrogen‐Bonded Organic Biradical in the Gas Phase
inferred← citeshttps://doi.org/10.1002/pol.20250078openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/pssb.201147563openalex-snapshot
Properties of crystalline coronene: Dispersion forces leading to a larger van der Waals radius for carbon
inferred← citeshttps://doi.org/10.1002/qua.24869openalex-snapshot
Theoretical investigations of the perylene electronic structure: Monomer, dimers, and excimers
inferred← citeshttps://doi.org/10.1002/qua.24887openalex-snapshot
A fast charge‐Dependent atom‐pairwise dispersion correction for DFTB3
inferred← citeshttps://doi.org/10.1002/qua.25061openalex-snapshot
Recent development of atom‐pairwise van der waals corrections for density functional theory: From molecules to solids
inferred← citeshttps://doi.org/10.1002/qua.25152openalex-snapshot
H‐bonding and stacking interactions between chloroquine and temozolomide
inferred← citeshttps://doi.org/10.1002/qua.25294openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.25358openalex-snapshot
Benchmarking density functionals in conjunction with G rimme's dispersion correction for noble gas dimers (Ne2, Ar2, Kr2, Xe2, Rn2)
inferred← citeshttps://doi.org/10.1002/qua.25417openalex-snapshot
DSD-PBEP86-NL and DOD-PBEP86-NL functionals for noncovalent interactions: Basis set effects and tentative applications to large noncovalent systems
inferred← citeshttps://doi.org/10.1002/qua.25582openalex-snapshot
Performance of SCAN density functional for a set of ionic liquid ion pairs
inferred← citeshttps://doi.org/10.1002/qua.25811openalex-snapshot
On the cation–π capabilities of small all sp2‐carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations
inferred← citeshttps://doi.org/10.1002/qua.26080openalex-snapshot
Nature of C60 and C70 fullerene encapsulation in a porphyrin‐ and metalloporphyrin‐based cage: Insights from dispersion‐corrected density functional theory calculations
inferred← citeshttps://doi.org/10.1002/qua.26381openalex-snapshot
Assessing conformer energies using electronic structure and machine learning methods
inferred← citeshttps://doi.org/10.1002/qua.26500openalex-snapshot
Visualizing NMR ‐shielding effect in fullerene‐ZnPc aggregates: Characteristic patterns of ZnP‐based hosts and encapsulation nature from DFT calculations
inferred← citeshttps://doi.org/10.1002/qua.26739openalex-snapshot
Regio and stereochemical probes of iodine interactions in diiodocyclododecanes
inferred← citeshttps://doi.org/10.1002/qua.70046openalex-snapshot
Density Functional Theory Calculation of Hydroxyl Radical Formation by Fenton and Fenton‐Like Reactions
inferred← citeshttps://doi.org/10.1002/qua.70182openalex-snapshot
Quantum Chemical Insights Into Noncovalent Interactions Between Aromatic Heterocycles and Formic Acid
inferred← citeshttps://doi.org/10.1002/qua.70301openalex-snapshot
Origin of Transition Metal Binding Preferences in Pyridinic and Pyrrolic Nitrogen‐Doped Graphene Single‐Atom Catalysts
inferred← citeshttps://doi.org/10.1002/qute.70368openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/slct.202301410openalex-snapshot
Rotation of the η 3 ‐Propargyl Ligand in [(C 6 Me 5 H)M(CO) 2 (η 3 ‐C 3 H 3 )] + (M=Cr, Mo, W) Complexes
inferred← citeshttps://doi.org/10.1007/128_2006_083openalex-snapshot
Car–Parrinello Molecular Dynamics Simulations and Biological Systems
inferred← citeshttps://doi.org/10.1007/128_2013_488openalex-snapshot
Dispersion Corrected Hartree–Fock and Density Functional Theory for Organic Crystal Structure Prediction
inferred← citeshttps://doi.org/10.1007/128_2014_591openalex-snapshot
Computational Approaches to Homogeneous Gold Catalysis
inferred← citeshttps://doi.org/10.1007/128_2015_625openalex-snapshot
Short-Range Cut-Off of the Summed-Up van der Waals Series: Rare-Gas Dimers
inferred← citeshttps://doi.org/10.1007/978-0-387-49586-6_8openalex-snapshot
Density-Functional Theory in External Electric and Magnetic Fields
inferred← citeshttps://doi.org/10.1007/978-1-4020-8270-2_9openalex-snapshot
An explicit quantum chemical solvent model for strongly coupled solute–solvent systems in ground or excited state
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_7openalex-snapshot
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”
inferred← citeshttps://doi.org/10.1007/978-3-319-33480-6_4openalex-snapshot
Density Functional Theory Methods for Computing and Predicting Mechanical Properties
inferred← citeshttps://doi.org/10.1007/978-3-662-49825-5_13openalex-snapshot
Local random phase approximation with projected oscillator orbitals
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_7-2openalex-snapshot
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”
inferred← citeshttps://doi.org/10.1007/s00214-005-0066-0openalex-snapshot
The SCC-DFTB method and its application to biological systems
inferred← citeshttps://doi.org/10.1007/s00214-010-0818-3openalex-snapshot
Overcoming systematic DFT errors for hydrocarbon reaction energies
inferred← citeshttps://doi.org/10.1007/s00214-013-1389-xopenalex-snapshot
Extension of the B3LYP–dispersion-correcting potential approach to the accurate treatment of both inter- and intra-molecular interactions
inferred← citeshttps://doi.org/10.1007/s00214-014-1602-6openalex-snapshot
Non-parametrized functionals with empirical dispersion corrections: A happy match?
inferred← citeshttps://doi.org/10.1007/s00214-015-1751-2openalex-snapshot
Local random phase approximation with projected oscillator orbitals
inferred← citeshttps://doi.org/10.1007/s00214-016-1947-0openalex-snapshot
Ligand modification effects on the electrochromic character of ruthenium sulfoxide complexes: a theoretical perspective
inferred← citeshttps://doi.org/10.1007/s00214-017-2120-0openalex-snapshot
Dispersion corrections applied to the TCA family of exchange-correlation functionals
inferred← citeshttps://doi.org/10.1007/s00214-018-2358-1openalex-snapshot
Random phase approximation in projected oscillator orbitals
inferred← citeshttps://doi.org/10.1007/s00706-016-1731-9openalex-snapshot
High-spin iron(II) complexes with mono-phosphorylated 2,6-diaminopyridine ligands
inferred← citeshttps://doi.org/10.1007/s00706-016-1869-5openalex-snapshot
Dissecting the role of dispersion on the quantum topology phase diagram of monosaccharide isomers
inferred← citeshttps://doi.org/10.1007/s00706-025-03427-0openalex-snapshot
Computational study of effect of progressive p-sulfonation at upper rim of calix[4]arene on adsorption with small gaseous molecule
inferred← citeshttps://doi.org/10.1007/s00726-020-02818-3openalex-snapshot
Physicochemical properties of l- and dl-valine: first-principles calculations
inferred← citeshttps://doi.org/10.1007/s00894-015-2604-6openalex-snapshot
Enantiomeric discrimination of chiral organic salts by chiral aza-15-crown-5 ether with C 1 symmetry: experimental and theoretical approaches
inferred← citeshttps://doi.org/10.1007/s00894-015-2838-3openalex-snapshot
Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols
inferred← citeshttps://doi.org/10.1007/s00894-016-2934-zopenalex-snapshot
Hydrogen bonded and stacked geometries of the temozolomide dimer
inferred← citeshttps://doi.org/10.1007/s00894-018-3874-6openalex-snapshot
A Feynman dispersion correction: a proof of principle for MNDO
inferred← citeshttps://doi.org/10.1007/s00894-026-06769-6openalex-snapshot
A diagnostic analysis of B3LYP thermochemical errors: physical origins, system dependence, and practical implications
inferred← citeshttps://doi.org/10.1007/s00894-026-06933-yopenalex-snapshot
Unveiling the effects of tautomerism, pH, and solvation on the UV/Vis spectrum of sulfapyridine: a joint theoretical and experimental study
inferred← citeshttps://doi.org/10.1007/s10822-020-00366-2openalex-snapshot
Towards a converged strategy for including microsolvation in reaction mechanism calculations
inferred← citeshttps://doi.org/10.1007/s10910-008-9451-yopenalex-snapshot
A perspective on the link between the exchange(-correlation) hole and dispersion forces
inferred← citeshttps://doi.org/10.1007/s11030-022-10594-3openalex-snapshot
In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and kinetics study
inferred← citeshttps://doi.org/10.1007/s11095-006-9006-5openalex-snapshot
Empirically Augmented Density Functional Theory for Predicting Lattice Energies of Aspirin, Acetaminophen Polymorphs, and Ibuprofen Homochiral and Racemic Crystals
inferred← citeshttps://doi.org/10.1007/s11144-025-02799-yopenalex-snapshot
Mechanistic and enantioselectivity analysis of amino acid-catalyzed asymmetric aldol reactions: a theoretical study
inferred← citeshttps://doi.org/10.1007/s11144-025-02949-2openalex-snapshot
A theoretical study of organoselenium-catalyzed oxidative ring-closing reaction: structure/selectivity/yield relationships
inferred← citeshttps://doi.org/10.1007/s11224-016-0788-8openalex-snapshot
Interactions between temozolomide and quercetin
inferred← citeshttps://doi.org/10.1007/s40042-024-01012-yopenalex-snapshot
Ab initio potential energy surfaces calculation via restricted Hartree–Fock for molecular dynamics simulation: a comprehensive review
inferred← citeshttps://doi.org/10.1007/s40097-022-00497-yopenalex-snapshot
Analysis of the host–guest complex formation involving bridged hexameric pyridinium–phenyl rings in the HexaCage6+ host in suit[3]ane: insights from dispersion-corrected DFT calculations for a nanometric mechanically interlocked device
inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00006-2openalex-snapshot
The Exchange-Hole Dipole Moment Dispersion Model
inferred← citeshttps://doi.org/10.1016/b978-0-12-818475-2.00006-4openalex-snapshot
Atomistic modeling by density functional theory of two-dimensional materials
inferred← citeshttps://doi.org/10.1016/bs.arcc.2024.03.001openalex-snapshot
Density functional theory for van der Waals complexes: Size matters
inferred← citeshttps://doi.org/10.1016/j.aca.2015.04.017openalex-snapshot
Detection of structurally similar adulterants in botanical dietary supplements by thin-layer chromatography and surface enhanced Raman spectroscopy combined with two-dimensional correlation spectroscopy
inferred← citeshttps://doi.org/10.1016/j.apcata.2022.118601openalex-snapshot
Improving and stabilizing fluorinated aryl borane catalysts for epoxide ring-opening
inferred← citeshttps://doi.org/10.1016/j.bpc.2021.106627openalex-snapshot
How procyanidin C1 sticks to collagen: The role of proline rings
inferred← citeshttps://doi.org/10.1016/j.cej.2024.153468openalex-snapshot
Selective phosphate removal with manganese oxide composite anion exchange membranes in membrane capacitive deionization
inferred← citeshttps://doi.org/10.1016/j.cej.2025.159851openalex-snapshot
Modeling of protodeborylation of tris(pentafluorophenyl)borane (BCF) under conditions relevant to epoxide ring-opening reactions
inferred← citeshttps://doi.org/10.1016/j.ces.2023.119132openalex-snapshot
Theoretical insight into the polymerization of ethylene on the surface of 3A zeolite: A DFT + kMC study
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