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Dispersion interactions in density‐functional theory

https://doi.org/10.1002/poc.1606
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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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Empirical force fields for biological macromolecules: Overview and issues
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
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General atomic and molecular electronic structure system
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Van der Waals density functional theory with applications
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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A perspective on the link between the exchange(-correlation) hole and dispersion forces
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A simple but reliable method for the prediction of intermolecular potentials
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A density-functional study of van der Waals forces: rare gas diatomics
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Quantum chemistry, an introduction
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Intermolecular forces in simple systems
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Application of 25 density functionals to dispersion-bound homomolecular dimers
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Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods
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Van der Waals interactions from the exchange hole dipole moment: Application to bio-organic benchmark systems
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Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers
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The Calculation of Van Der Waals Interactions
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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
inferredcites →https://doi.org/10.1021/ct600373fopenalex-snapshot
Interaction between n-Alkane Chains: Applicability of the Empirically Corrected Density Functional Theory for Van der Waals Complexes
inferredcites →https://doi.org/10.1021/ct700049sopenalex-snapshot
Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory
inferredcites →https://doi.org/10.1021/ct8002282openalex-snapshot
Benzene Dimer: Dynamic Structure and Thermodynamics Derived from On-the-Fly ab initio DFT-D Molecular Dynamic Simulations
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Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur
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Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics
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Hexabenzocoronene Model Compounds for Asphaltene Fractions: Synthesis & Characterization
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Predicting the Activity of Phenolic Antioxidants: Theoretical Method, Analysis of Substituent Effects, and Application to Major Families of Antioxidants
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Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer in Benzyl/Toluene, Methoxyl/Methanol, and Phenoxyl/Phenol Self-Exchange Reactions
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Dispersion Interactions Enable the Self-Directed Growth of Linear Alkane Nanostructures Covalently Bound to Silicon
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Stacking Interactions and the Twist of DNA
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Exciton Trapping in π-Conjugated Materials: A Quantum-Chemistry-Based Protocol Applied to Perylene Bisimide Dye Aggregates
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A Combined Experimental and Theoretical Study on the Conformation of Multiarmed Chiral Aryl Ethers
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Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. 3. A Single Approach for X−H, X−X, and X−Y (X, Y = C, N, O, S, Halogen) Bonds
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Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics
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Linear Nanostructure Formation of Aldehydes by Self-Directed Growth on Hydrogen-Terminated Silicon(100)
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Beyond the Benzene Dimer: An Investigation of the Additivity of π−π Interactions
inferredcites →https://doi.org/10.1021/jp066504mopenalex-snapshot
Resolution of Identity Density Functional Theory Augmented with an Empirical Dispersion Term (RI-DFT-D): A Promising Tool for Studying Isolated Small Peptides
inferredcites →https://doi.org/10.1021/jp0720791openalex-snapshot
Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes
inferredcites →https://doi.org/10.1021/jp074052nopenalex-snapshot
Comparative Performance of Exchange and Correlation Density Functionals in Determining Intermolecular Interaction Potentials of the Methane Dimer
inferredcites →https://doi.org/10.1021/jp074389popenalex-snapshot
Self-Directed Growth of Contiguous Perpendicular Molecular Lines on H−Si(100) Surfaces
inferredcites →https://doi.org/10.1021/jp0750102openalex-snapshot
Predicting Noncovalent Interactions between Aromatic Biomolecules with London-Dispersion-Corrected DFT
inferredcites →https://doi.org/10.1021/jp076362bopenalex-snapshot
A DFT−D Investigation of the Mechanisms for Activation of the Wild-Type and S810L Mutated Mineralocorticoid Receptor by Steroid Hormones
inferredcites →https://doi.org/10.1021/jp801693popenalex-snapshot
A Density Functional Theory Study of the Benzene−Water Complex
inferredcites →https://doi.org/10.1021/jp806162topenalex-snapshot
Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections
inferredcites →https://doi.org/10.1021/jp806619zopenalex-snapshot
Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes
inferredcites →https://doi.org/10.1021/jp8105056openalex-snapshot
Theoretical Study of Dispersion Binding of Hydrocarbon Molecules to Hydrogen-Terminated Silicon(100)-2×1
inferredcites →https://doi.org/10.1021/jp901001wopenalex-snapshot
Binding in Thiophene and Benzothiophene Dimers Investigated By Density Functional Theory with Dispersion-Correcting Potentials
inferredcites →https://doi.org/10.1039/b600027dopenalex-snapshot
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
inferredcites →https://doi.org/10.1039/b612585aopenalex-snapshot
Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules
inferredcites →https://doi.org/10.1039/b615319bopenalex-snapshot
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
inferredcites →https://doi.org/10.1039/b704725hopenalex-snapshot
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
inferredcites →https://doi.org/10.1039/b704781aopenalex-snapshot
Non-covalent interactions in biomacromolecules
inferredcites →https://doi.org/10.1039/b707182eopenalex-snapshot
Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies
inferredcites →https://doi.org/10.1039/b718550bopenalex-snapshot
CH/π interactions in methane clusters with polycyclic aromatic hydrocarbons
inferredcites →https://doi.org/10.1039/b718594dopenalex-snapshot
Describing weak interactions of biomolecules with dispersion-corrected density functional theory
inferredcites →https://doi.org/10.1039/b718621eopenalex-snapshot
Computational comparison of the stacking interactions between the aromatic amino acids and the natural or (cationic) methylated nucleobases
inferredcites →https://doi.org/10.1039/b719294kopenalex-snapshot
Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field
inferredcites →https://doi.org/10.1039/b810189bopenalex-snapshot
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
inferredcites →https://doi.org/10.1063/1.1329889openalex-snapshot
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
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A new parametrization of exchange–correlation generalized gradient approximation functionals
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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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A density functional study of van der Waals interactions
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Helium dimer dispersion forces and correlation potentials in density functional theory
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Dispersion corrections to density functionals for water aromatic interactions
inferredcites →https://doi.org/10.1063/1.1725842openalex-snapshot
Van der Waals Forces in Atoms and Molecules
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Variational optimization of effective atom centered potentials for molecular properties
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Exchange-hole dipole moment and the dispersion interaction
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A post-Hartree–Fock model of intermolecular interactions
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A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer
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A density-functional model of the dispersion interaction
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Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients
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Binding energies in benzene dimers: Nonlocal density functional calculations
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Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory
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A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
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Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions
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On the exchange-hole model of London dispersion forces
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A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations
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Exchange-hole dipole moment and the dispersion interaction revisited
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A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks
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An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases
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Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set
inferredcites →https://doi.org/10.1063/1.3077939openalex-snapshot
Derivation of the dispersion energy as an explicit density- and exchange-hole functional
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An efficient algorithm for the density-functional theory treatment of dispersion interactions
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Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
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Density functional calculations of molecular bond energies
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A multicenter numerical integration scheme for polyatomic molecules
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Numerical solution of Schrödinger’s equation in polyatomic molecules
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Density-functional thermochemistry. III. The role of exact exchange
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Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
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Accurate relativistic effective potentials for the sixth-row main group elements
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Development and assessment of new exchange-correlation functionals
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Van der Waals interactions studied by density functional theory
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Structure and binding energies of the porphine dimer
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The calculation of dispersion forces
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Dispersion energy constantsC6(A, B), dipole oscillator strength sums and refractivities for Li, N, O, H2, N2, O2, NH3, H2O, NO and N2O
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Cohesion
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The Theory of Intermolecular Forces
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The Van Der Waals Forces in Gases
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The Influence of Retardation on the London-van der Waals Forces
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
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Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory
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Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr
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Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
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Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
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Theoretical and experimental analysis of H 2 binding in a prototypical metal-organic framework material
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van der Waals Interactions in Density-Functional Theory
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Density Functional for van der Waals Forces at Surfaces
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Van der Waals Density Functional for Layered Structures
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Van der Waals Density Functional for General Geometries
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Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
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Quantum Complementarity of Microcavity Polaritons
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Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite
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Insights into Current Limitations of Density Functional Theory
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EXCHANGE–CORRELATION APPROXIMATIONS IN DENSITY-FUNCTIONAL THEORY
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Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory

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Dispersion Corrected Hartree–Fock and Density Functional Theory for Organic Crystal Structure Prediction
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Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry
inferred← citeshttps://doi.org/10.1007/978-3-319-14163-3_14openalex-snapshot
Unraveling the Origin of Substituents Effects in π-Stacking Interactions
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/10.1007/978-94-007-0919-5_18openalex-snapshot
Computational Approaches Towards Modeling Finite Molecular Assemblies: Role of Cation-π, π–π and Hydrogen Bonding Interactions
inferred← citeshttps://doi.org/10.1007/978-94-007-0923-2_7openalex-snapshot
Advancing Understanding and Design of Functional Materials Through Theoretical and Computational Chemical Physics
inferred← citeshttps://doi.org/10.1007/978-94-007-4948-1_6openalex-snapshot
First Steps Towards Quantum Refinement of Protein X-Ray Structures
inferred← citeshttps://doi.org/10.1007/s00214-012-1281-0openalex-snapshot
Extensive theoretical investigation: influence of the electrostatic environment on the I3 −···I3 − anion–anion interaction
inferred← citeshttps://doi.org/10.1007/s00214-013-1335-yopenalex-snapshot
Dispersion-corrected Rung 3.5 density functionals
inferred← citeshttps://doi.org/10.1007/s00214-013-1399-8openalex-snapshot
A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal
inferred← citeshttps://doi.org/10.1007/s00214-014-1490-9openalex-snapshot
Dispersion-corrected DFT study of methano and ethano bridged Wilcox torsion balances
inferred← citeshttps://doi.org/10.1007/s00214-015-1692-9openalex-snapshot
CO adsorption complexes in zeolites: How does the inclusion of dispersion interactions affect predictions made from DFT calculations? The case of Na-CHA
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/s00214-016-2014-6openalex-snapshot
Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes
inferred← citeshttps://doi.org/10.1007/s00214-018-2358-1openalex-snapshot
Random phase approximation in projected oscillator orbitals
inferred← citeshttps://doi.org/10.1007/s00239-024-10185-wopenalex-snapshot
Prebiotic N-(2-Aminoethyl)-Glycine (AEG)-Assisted Synthesis of Proto-RNA?
inferred← citeshttps://doi.org/10.1007/s00894-011-0956-0openalex-snapshot
Hydrogen bonding interactions in noradrenaline-DMSO complexes: DFT and QTAIM studies of structure, properties and topology
inferred← citeshttps://doi.org/10.1007/s00894-011-0973-zopenalex-snapshot
Microsolvation of aminoethanol: a study using DFT combined with QTAIM
inferred← citeshttps://doi.org/10.1007/s00894-011-1070-zopenalex-snapshot
Microsolvation effect and hydrogen-bonding pattern of taurine-water TA-(H2O)n (n = 1–3) complexes
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/s00894-016-2959-3openalex-snapshot
The mechanisms for N-heterocyclic olefin-catalyzed formation of cyclic carbonate from CO2 and propargylic alcohols
inferred← citeshttps://doi.org/10.1007/s00894-023-05559-8openalex-snapshot
Adsorption characteristics of sulfonamide antibiotic molecules on carbon nanotube and the effects of environment
inferred← citeshttps://doi.org/10.1007/s00894-023-05600-wopenalex-snapshot
Competitive formation of molecular inclusion complexes of chlordecone and β-hexachlorocyclohexane with natural cyclodextrins: DFT and molecular dynamics study
inferred← citeshttps://doi.org/10.1007/s10443-021-09929-4openalex-snapshot
First-principles Prediction of Enhancing Graphene-Al Interface Bonding by Si-Doping
inferred← citeshttps://doi.org/10.1007/s10762-019-00634-9openalex-snapshot
Vibrational Response of Felodipine in the THz Domain: Optical and Neutron Spectroscopy Versus Plane-Wave DFT Modeling
inferred← citeshttps://doi.org/10.1007/s11051-012-1393-4openalex-snapshot
Natural gas storage on silicon, carbon, and silicon carbide nanotubes: a combined quantum mechanics and grand canonical Monte Carlo simulation study
inferred← citeshttps://doi.org/10.1007/s11224-010-9689-4openalex-snapshot
Hydrogen bonding interactions between N,N-dimethylformamide and cysteine: DFT studies of structures, properties, and topologies
inferred← citeshttps://doi.org/10.1007/s11244-012-9804-4openalex-snapshot
Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts
inferred← citeshttps://doi.org/10.1007/s11356-020-07862-wopenalex-snapshot
Guest-host complexes of 1-iodochlordecone and β-1-iodo-pentachlorocyclohexane with cyclodextrins as radiotracers of organochlorine pesticides in polluted water
inferred← citeshttps://doi.org/10.1007/s11664-020-08568-yopenalex-snapshot
Inter-relationship of the Structural Properties of Quaternary Chalcogenides CuZn2Ga(S/Se)4: A First-Principles Study
inferred← citeshttps://doi.org/10.1007/s11664-025-11785-yopenalex-snapshot
Analyzing Structure–Nonlinear Optical Relationships in Phenols
inferred← citeshttps://doi.org/10.1016/b978-0-12-380985-8.00002-6openalex-snapshot
The Holistic Strategy in Multi-Scale Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.13029-xopenalex-snapshot
Including London Dispersion Forces in Density Functional Theory (DFT + D): Applications to Molecule(Atom)/Surface Phenomena
inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00004-9openalex-snapshot
Intermolecular Interaction Energies from Kohn–Sham Random Phase Approximation Correlation Methods
inferred← citeshttps://doi.org/10.1016/b978-0-323-85398-9.00009-5openalex-snapshot
Ab initio, two-body and three-body intermolecular potentials
inferred← citeshttps://doi.org/10.1016/b978-0-323-91925-8.00015-6openalex-snapshot
Computer-aided modeling for rational design of molecularly imprinted polymers
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/bs.mie.2016.05.047openalex-snapshot
Simulating Nuclear and Electronic Quantum Effects in Enzymes
inferred← citeshttps://doi.org/10.1016/j.apsusc.2018.05.174openalex-snapshot
Catalytic activity of γ-AlOOH (0 0 1) surface in syngas conversion: Probing into the mechanism of carbon chain growth
inferred← citeshttps://doi.org/10.1016/j.apsusc.2018.08.140openalex-snapshot
The deposition characteristics of PAN/PPY on SiO2 substrate by density functional theory (DFT) calculations
inferred← citeshttps://doi.org/10.1016/j.apsusc.2020.148765openalex-snapshot
First principles study on modification of Ni composite SWCNT material system for gas adsorption
inferred← citeshttps://doi.org/10.1016/j.apsusc.2023.158027openalex-snapshot
Theoretical study of catalytic performance of WN MXenes as cathodes for Li-O2 batteries: Effects of surface functionalization and atomic layers
inferred← citeshttps://doi.org/10.1016/j.cap.2015.06.008openalex-snapshot
B40 fullerene: An efficient material for CO2 capture, storage and separation
inferred← citeshttps://doi.org/10.1016/j.carbon.2015.03.046openalex-snapshot
Adsorption of metal adatom on nanographene: Computational investigations
inferred← citeshttps://doi.org/10.1016/j.carbon.2017.03.024openalex-snapshot
Adsorption of graphene to nickel (111) using the exchange-hole dipole moment model
inferred← citeshttps://doi.org/10.1016/j.carbon.2017.08.077openalex-snapshot
Adsorption of graphene to metal (111) surfaces using the exchange-hole dipole moment model
inferred← citeshttps://doi.org/10.1016/j.cbpc.2024.109899openalex-snapshot
Interplay between diphenyl diselenide and copper: Impact on D. melanogaster survival, behavior, and biochemical parameters
inferred← citeshttps://doi.org/10.1016/j.cej.2026.176535openalex-snapshot
Electronic–structural dual-drive strategy via orbital engineering in Co-doped CuS/CNTs for high-rate and ultra-stable sodium storage
inferred← citeshttps://doi.org/10.1016/j.chemphys.2012.06.017openalex-snapshot
Weak carbonyl-methyl intermolecular interactions in acetone clusters explored by IR plus VUV spectroscopy
inferred← citeshttps://doi.org/10.1016/j.chemphys.2014.03.002openalex-snapshot
DFT-D investigation of the interaction between Ir (III) based photosensitizers and small silver clusters Agn (n=2–20,92)
inferred← citeshttps://doi.org/10.1016/j.cocom.2025.e01085openalex-snapshot
DFT study of carbon monoxide adsorption on metal (Pt, Ni, Rh)-decorated single-walled carbon nanotubes
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2024.135449openalex-snapshot
A computational study of adsorption on activated carbons containing basic oxygenated surface groups of two priority organochlorine pesticides from water
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.109543openalex-snapshot
Intrinsic adsorption behaviour related to the structural and mechanical properties of flexible metal-organic frameworks Co(bdp)
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.10.020openalex-snapshot
The study of performance of DFT functional for van der Waals interactions
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.09.023openalex-snapshot
Chemical bonding and surface interactions in Bi2Se3 and Bi4Se3
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.05.023openalex-snapshot
The effect of density functional dispersion correction (DFT-D3) on lignans
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.01.022openalex-snapshot
DFT study on deprotonation and protonation of porphyrins: How many protons can the porphyrin core take up?
inferred← citeshttps://doi.org/10.1016/j.comptc.2019.112555openalex-snapshot
Genoprotection by complexation: The case of Phyllanthus orbicularis K extract
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114477openalex-snapshot
Proton affinity Revisited: Benchmarking computational approaches for accurate predictions
inferred← citeshttps://doi.org/10.1016/j.cpc.2011.11.003openalex-snapshot
Wannier functions approach to van der Waals interactions in ABINIT
inferred← citeshttps://doi.org/10.1016/j.cplett.2010.04.034openalex-snapshot
Alkane dimers interaction: A semi-local MGGA functional study
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.05.067openalex-snapshot
Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.11.050openalex-snapshot
The equilibrium geometry of A@C60: A test case for conventional density functional theory
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.05.024openalex-snapshot
Elementary reaction profile and chemical kinetics study of [C(1D)/(3P) + SiH4] with the CCSD(T) method
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.138277openalex-snapshot
Ti decorated B8 as a potential hydrogen storage material: A DFT study with van der Waals corrections
inferred← citeshttps://doi.org/10.1016/j.fuel.2022.124500openalex-snapshot
New mechanistic insights into direct ethylene glycol synthesis from syngas over modified Rh carbonyl catalysts
inferred← citeshttps://doi.org/10.1016/j.ica.2023.121596openalex-snapshot
The nature of the central halide encapsulation in bambusuril hosts (BU[6]). Structural and interaction energy insights in BU[6]·X− (X = Cl, Br, I) from relativistic DFT calculations
inferred← citeshttps://doi.org/10.1016/j.ica.2024.122498openalex-snapshot
Palladium(II) coordination of N-heterocyclic carbene ligands with a triazole moiety in the nitrogen substituent
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2013.11.037openalex-snapshot
Hydrogen storage on silicon, carbon, and silicon carbide nanotubes: A combined quantum mechanics and grand canonical Monte Carlo simulation study
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2016.07.223openalex-snapshot
Ti-decorated B38 fullerene: A high capacity hydrogen storage material
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2017.04.256openalex-snapshot
Transition metal atom Fe, Co, Ni decorated B38 fullerene: Potential material for hydrogen storage
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2018.08.144openalex-snapshot
DFT simulation on hydrogen storage property over Sc decorated B38 fullerene
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2025.01.354openalex-snapshot
Enhancing hydrogen storage efficiency: The impact of magnesium and calcium decoration on Si4B32 heteroborospherene via DFT analysis
inferred← citeshttps://doi.org/10.1016/j.inoche.2025.115967openalex-snapshot
Antenna–mediated SmIII complexes: Tailoring luminescence through experimental insights and DFT modeling for advanced optoelectronics
inferred← citeshttps://doi.org/10.1016/j.jece.2020.104795openalex-snapshot
Activated carbon synthetized from Sargassum (sp) for adsorption of caffeine: Understanding the adsorption mechanism using molecular modeling
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.04.006openalex-snapshot
Explaining the interactions between metaldehyde and acidic surface groups of activated carbon under different pH conditions
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.108057openalex-snapshot
In silico development of new PET radiopharmaceuticals from mTOR inhibitors
inferred← citeshttps://doi.org/10.1016/j.jms.2016.09.006openalex-snapshot
Structure and internal rotation dynamics of the acetone-neon complex studied by microwave spectroscopy
inferred← citeshttps://doi.org/10.1016/j.jmst.2021.11.026openalex-snapshot
Hierarchical Ti3C2T@MoS2 heterostructures: A first principles calculation and application in corrosion/wear protection
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2016.04.012openalex-snapshot
The nature of M-PNR2 bonds in the electrophilic phosphinidene complexes [(L)(CO)3M{PNR2}]+ (L = PMe3, PPh3; M = Co, Rh, Ir; R = Me, iPr): Structure, bonding and 31P NMR study
inferred← citeshttps://doi.org/10.1016/j.jssc.2017.07.015openalex-snapshot
The native point defects of ternary C14 Laves phase Mg 2 Cu 3 Si: Ab initio investigation
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2021.124484openalex-snapshot
A computational study on the novel defects of graphene quantum dot as a promising anode material for sodium ion battery
inferred← citeshttps://doi.org/10.1016/j.mcat.2018.06.005openalex-snapshot
Insight into the formation mechanism of CC chain in ethanol synthesis at the interface of partially hydroxylated γ-Al2O3 (110D) surface and polyethylene glycol solvent
inferred← citeshttps://doi.org/10.1016/j.mcat.2024.113947openalex-snapshot
Mechanism of CO2 hydrogenation over θ-Fe3C catalyst: First-principles calculations combined with micro-kinetic modeling
inferred← citeshttps://doi.org/10.1016/j.microc.2020.105196openalex-snapshot
Theoretical and experimental studies of a novel electrochemical sensor based on molecularly imprinted polymer and GQDs-PtNPs nanocomposite
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.12.133openalex-snapshot
How cationic and anionic portions of an imidazolium-based ionic liquid interact with molecular liquids: Insights from density functional theory calculations
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.112063openalex-snapshot
First-principles molecular dynamics simulations on the local structure and thermo-kinetic properties of molten magnesium chloride
inferred← citeshttps://doi.org/10.1016/j.molstruc.2013.11.028openalex-snapshot
Halogen⋯halogen contacts for the stabilization of a new polymorph of 9,10-dichloroanthracene
inferred← citeshttps://doi.org/10.1016/j.molstruc.2014.12.028openalex-snapshot
Performances of DFT methods implemented in G09 for simulations of the dispersion-dominated CH-π in ligand–protein complex: A case study with glycerol-GDH
inferred← citeshttps://doi.org/10.1016/j.pcrysgrow.2023.100615openalex-snapshot
The formation and stability of 3D and 2D materials
inferred← citeshttps://doi.org/10.1016/j.phpro.2012.05.005openalex-snapshot
Hydrogen Adsorption at the Graphene Surface: A vdW-DF Perspective
inferred← citeshttps://doi.org/10.1016/j.phpro.2015.07.104openalex-snapshot
First Principles Predictions of Van Der Waals Bonded Inorganic Crystal Structures: Test Case, HgCl2
inferred← citeshttps://doi.org/10.1016/j.physe.2013.05.024openalex-snapshot
Quantum mechanical treatment of binding energy between DNA nucleobases and carbon nanotube: A DFT analysis
inferred← citeshttps://doi.org/10.1016/j.poly.2015.11.016openalex-snapshot
Buckminster fullerene adhesion on graphene flakes: Numerical accuracy of dispersion corrected DFT
inferred← citeshttps://doi.org/10.1016/j.poly.2018.05.025openalex-snapshot
Electronic manipulation of the agostic and syndetic components in 1-tetralone oxime and imine complexes of palladium (II)
inferred← citeshttps://doi.org/10.1016/j.saa.2017.07.058openalex-snapshot
A combined molecular dynamics simulation and quantum mechanics study on mercaptopurine interaction with the cucurbit [6,7] urils: Analysis of electronic structure
inferred← citeshttps://doi.org/10.1016/j.spmi.2020.106478openalex-snapshot
Helium selectivity of H-, B-, N-, and F- doped nanoporous graphene membranes in the presence of natural gas: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.ssc.2018.01.008openalex-snapshot
Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl
inferred← citeshttps://doi.org/10.1016/j.supflu.2026.107073openalex-snapshot
Development of ligand-assisted supercritical CO2 extraction method for recovery of rare earth elements from Indian coal fly ash: Experimental and DFT insights
inferred← citeshttps://doi.org/10.1016/j.synthmet.2012.10.026openalex-snapshot
First charge-transfer complexes between tetrathiafulvalene and 1,2,5-chalcogenadiazole derivatives: Design, synthesis, crystal structures, electronic and electrical properties
inferred← citeshttps://doi.org/10.1016/j.tet.2011.06.095openalex-snapshot
Three-component conformational equilibria of some flexible pyrrolidin-2-(thi)ones in solution by NMR data (δC, δH, and nJHH) and their DFT predictions: a confrontation of different approaches
inferred← citeshttps://doi.org/10.1016/j.tet.2018.07.037openalex-snapshot
Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory
inferred← citeshttps://doi.org/10.1016/j.tetlet.2009.09.177openalex-snapshot
Molecular clips and tweezers with corannulene pincers
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.07.006openalex-snapshot
van der Waals interactions in sterically crowded disilenes
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.08.029openalex-snapshot
Hydrogen bonding interactions in cysteine–urea complexes: Theoretical studies of structures, properties and topologies
inferred← citeshttps://doi.org/10.1021/acs.accounts.6b00052openalex-snapshot
A Practical Guide for Predicting the Stereochemistry of Bifunctional Phosphoric Acid Catalyzed Reactions of Imines
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b00496openalex-snapshot
Multiple Weak C–H Intramolecular Hydrogen Bonding as an Aid to Minimizing Bond Rotation Flexibility
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.chemrev.6b00626openalex-snapshot
CO 2 Capture and Separations Using MOFs: Computational and Experimental Studies
inferred← citeshttps://doi.org/10.1021/acs.iecr.2c04559openalex-snapshot
Interpretable Machine Learning Model for Predicting Interaction Energies between Dimethyl Sulfide and Potential Absorbing Solvents
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c01060openalex-snapshot
Exploring Metal–Ligand Interactions and Predicting Stability Constants in Uranyl Nitrate Complexes with Alkyl Phosphate Ligands
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00102openalex-snapshot
Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00178openalex-snapshot
Automated Construction of Quantum–Classical Hybrid Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00888openalex-snapshot
Interexcited State Photophysics I: Benchmarking Density Functionals for Computing Nonadiabatic Couplings and Internal Conversion Rate Constants
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00044openalex-snapshot
Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00357openalex-snapshot
Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration
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.5c00767openalex-snapshot
Coupled-Cluster in Density Functional Theory Embedding Applied to Static Polarizabilities in Aqueous Environments
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.7b00300openalex-snapshot
Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00776openalex-snapshot
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00018openalex-snapshot
Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00078openalex-snapshot
Statistical Analysis of Semiclassical Dispersion Corrections
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00855openalex-snapshot
Self-Parametrizing System-Focused Atomistic Models
inferred← citeshttps://doi.org/10.1021/acs.joc.5b01814openalex-snapshot
Importance of the Electron Correlation and Dispersion Corrections in Calculations Involving Enamines, Hemiaminals, and Aminals. Comparison of B3LYP, M06-2X, MP2, and CCSD Results with Experimental Data
inferred← citeshttps://doi.org/10.1021/acs.joc.6b00248openalex-snapshot
An Evolving Insight into Chiral H-Bond Catalyzed Aza-Henry Reactions: A Cooperative Role for Noncovalent Attractive Interactions Unveiled by Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b03474openalex-snapshot
Elucidation of Photoisomerization-Related Structural Changes in an Acrylamide-Bridged Binaphthalene–Diazene Macrocyclic Chiroptical Switch by Experimental Electronic Circular Dichroism Spectra Simulation: Role of Dispersion Corrections
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b05147openalex-snapshot
Quantum Chemical Studies of the Substituent Effect on the Reaction of Carbonyl Oxime with Amine
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b00076openalex-snapshot
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12107openalex-snapshot
Assessing Intermolecular Interactions in Guest-Free Clathrate Hydrate Systems
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b10357openalex-snapshot
Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I)
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b06646openalex-snapshot
Comparison of Relative Activation Energies Obtained by Density Functional Theory and the Random Phase Approximation for Several Claisen Rearrangements
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c05387openalex-snapshot
Long-Range Interactions in High-Dimensional Neural Network Potentials: A Benchmark Study for Small Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c04140openalex-snapshot
Modeling of Structure H Carbon Dioxide Clathrate Hydrates: Guest–Lattice Energies, Crystal Structure, and Pressure Dependencies
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b05599openalex-snapshot
Are Quantum Chemistry Semiempirical Methods Effective to Predict Solid State Structure and Adsorption in Metal Organic Frameworks?
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b08191openalex-snapshot
Role of Long-Range Interactions for the Structure and Energetics of Olympicene Radical Adsorbed on Au(111) and Pt(111) Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b10751openalex-snapshot
A Transferable Model for Adsorption in MOFs with Unsaturated Metal Sites
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b12743openalex-snapshot
Effect of a Metal Substrate on Interlayer Interactions in Bilayer Graphene
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c03284openalex-snapshot
Modulating the Extent of Anisotropic Cuprophilicity via High Pressure with Piezochromic Luminescence Sensitization
inferred← citeshttps://doi.org/10.1021/acs.macromol.9b02091openalex-snapshot
Hydrogen Atom Abstraction from Polyolefins: Experimental and Computational Studies of Model Systems
inferred← citeshttps://doi.org/10.1021/acs.organomet.3c00514openalex-snapshot
Reactivity of Palladium(II)-η3-Allyl Complexes with Chalcogenolates: A Density Functional Study of Their Antitumor Implications
inferred← citeshttps://doi.org/10.1021/acs.organomet.4c00464openalex-snapshot
Reductive Coupling of Carbon Monoxide by an Anionic Calcium Hydride: A Computational Mechanistic Study
inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00303openalex-snapshot
NBO Orbital Interaction Analysis for the Ambiphilic Metal–Ligand Activation/Concerted Metalation Deprotonation (AMLA/CMD) Mechanism Involved in the Cyclopalladation Reaction ofN,N-Dimethylbenzylamine with Palladium Acetate
inferred← citeshttps://doi.org/10.1021/acsnano.5b05556openalex-snapshot
Recent Advances in Two-Dimensional Materials beyond Graphene
inferred← citeshttps://doi.org/10.1021/acsomega.7b01203openalex-snapshot
Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods
inferred← citeshttps://doi.org/10.1021/ar3000794openalex-snapshot
Aromatic Interactions as Control Elements in Stereoselective Organic Reactions
inferred← citeshttps://doi.org/10.1021/ct100389dopenalex-snapshot
Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle−Salvetti Correlation Density Functionals
inferred← citeshttps://doi.org/10.1021/ct100651fopenalex-snapshot
Parameterization of a B3LYP Specific Correction for Noncovalent Interactions and Basis Set Superposition Error on a Gigantic Data Set of CCSD(T) Quality Noncovalent Interaction Energies
inferred← citeshttps://doi.org/10.1021/ct200486copenalex-snapshot
NH4+ Resides Inside the Water 20-mer Cage As Opposed to H3O+, Which Resides on the Surface: A First Principles Molecular Dynamics Simulation Study
inferred← citeshttps://doi.org/10.1021/ct3002305openalex-snapshot
A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides
inferred← citeshttps://doi.org/10.1021/ct300329hopenalex-snapshot
Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions
inferred← citeshttps://doi.org/10.1021/ct300412gopenalex-snapshot
Density-Functional Errors in Alkanes: A Real-Space Perspective
inferred← citeshttps://doi.org/10.1021/ct3006375openalex-snapshot
Adsorption of Organic Molecules on Kaolinite from the Exchange-Hole Dipole Moment Dispersion Model
inferred← citeshttps://doi.org/10.1021/ct300778eopenalex-snapshot
A Density Functional with Spherical Atom Dispersion Terms
inferred← citeshttps://doi.org/10.1021/ct400736wopenalex-snapshot
Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms
inferred← citeshttps://doi.org/10.1021/ct500026vopenalex-snapshot
How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?
inferred← citeshttps://doi.org/10.1021/ct500642xopenalex-snapshot
Spin-Component-Scaled Double-Hybrid Density Functionals with Nonlocal van der Waals Correlations for Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/ct500832gopenalex-snapshot
Unraveling Interactions in Molecular Crystals Using Dispersion Corrected Density Functional Theory: The Case of the Epoxydihydroarsanthrene Molecules
inferred← citeshttps://doi.org/10.1021/ct500899hopenalex-snapshot
Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error
inferred← citeshttps://doi.org/10.1021/ct900699ropenalex-snapshot
van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes
inferred← citeshttps://doi.org/10.1021/ic2022769openalex-snapshot
Role of the Tyr-Cys Cross-link to the Active Site Properties of Galactose Oxidase
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