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Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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On the Importance of Electron Correlation Effects for the π‐π Interactions in Cyclophanes
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Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
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End‐to‐End Distance Determination in a Cucurbit[6]uril‐Based Rotaxane by PELDOR Spectroscopy
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Switching Properties of a Spiropyran–Cucurbit[7]uril Supramolecular Assembly: Usefulness of the Anchor Approach
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Optimized Slater‐type basis sets for the elements 1–118
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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Effect of the damping function in dispersion corrected density functional theory
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Binding energies of five molecular pincers calculated by explicit and implicit solvent models
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Density functional theory and molecular clusters
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Some comments on the counterpoise correction for the basis set superposition error at the correlated level
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Spin‐component‐scaled electron correlation methods
inferredcites →https://doi.org/10.1002/wcms.30openalex-snapshot
Density functional theory with London dispersion corrections
inferredcites →https://doi.org/10.1007/s00214-007-0310-xopenalex-snapshot
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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Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
inferredcites →https://doi.org/10.1007/s002149900083openalex-snapshot
Orthogonalization corrections for semiempirical methods
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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
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A standard grid for density functional calculations
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Can (semi)local density functional theory account for the London dispersion forces?
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A density-functional study of van der Waals forces: rare gas diatomics
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Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)
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Comment on “Comment on Dunning's correlation-consistent basis sets”
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Theory of Intermolecular Forces
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Ab initio molecular simulations with numeric atom-centered orbitals
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Basis-set convergence in correlated calculations on Ne, N2, and H2O
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RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
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Basis-set convergence of the energy in molecular Hartree–Fock calculations
inferredcites →https://doi.org/10.1021/ct049851dopenalex-snapshot
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
inferredcites →https://doi.org/10.1021/ct100117sopenalex-snapshot
Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
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Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
inferredcites →https://doi.org/10.1021/ct2002946openalex-snapshot
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
inferredcites →https://doi.org/10.1021/ct200602xopenalex-snapshot
Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
inferredcites →https://doi.org/10.1021/ct200644wopenalex-snapshot
Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
inferredcites →https://doi.org/10.1021/ct300647kopenalex-snapshot
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
inferredcites →https://doi.org/10.1021/ct300657hopenalex-snapshot
Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics
inferredcites →https://doi.org/10.1021/ct300711ropenalex-snapshot
First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects
inferredcites →https://doi.org/10.1021/ct300849wopenalex-snapshot
Parametrization and Benchmark of DFTB3 for Organic Molecules
inferredcites →https://doi.org/10.1021/ct900541nopenalex-snapshot
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
inferredcites →https://doi.org/10.1021/jp050536copenalex-snapshot
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
inferredcites →https://doi.org/10.1021/jp2112632openalex-snapshot
Accurate Computation of Gas Uptake in Microporous Organic Molecular Crystals
inferredcites →https://doi.org/10.1039/b508541aopenalex-snapshot
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
inferredcites →https://doi.org/10.1039/b515623hopenalex-snapshot
Accurate Coulomb-fitting basis sets for H to Rn
inferredcites →https://doi.org/10.1039/b517914aopenalex-snapshot
Advances in methods and algorithms in a modern quantum chemistry program package
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/c0cp02984jopenalex-snapshot
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
inferredcites →https://doi.org/10.1039/c2cp24096copenalex-snapshot
Performance of dispersion-corrected density functional theory for the interactions in ionic liquids
inferredcites →https://doi.org/10.1039/c2cp40629bopenalex-snapshot
Selective recognition induced nanostructures in a cucurbit[7]uril-based host–guest system: micelles, nanorods and nanosheets
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Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory
inferredcites →https://doi.org/10.1063/1.1510121openalex-snapshot
The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basis
inferredcites →https://doi.org/10.1063/1.1622922openalex-snapshot
New developments in the Fourier transform Coulomb method: Efficient and accurate localization of the filtered core functions and implementation of the Coulomb energy forces
inferredcites →https://doi.org/10.1063/1.1627293openalex-snapshot
Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr
inferredcites →https://doi.org/10.1063/1.1674902openalex-snapshot
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
inferredcites →https://doi.org/10.1063/1.1677527openalex-snapshot
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
inferredcites →https://doi.org/10.1063/1.1884601openalex-snapshot
Exchange-hole dipole moment and the dispersion interaction
inferredcites →https://doi.org/10.1063/1.1949201openalex-snapshot
A post-Hartree–Fock model of intermolecular interactions
inferredcites →https://doi.org/10.1063/1.1998907openalex-snapshot
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
inferredcites →https://doi.org/10.1063/1.2190220openalex-snapshot
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
inferredcites →https://doi.org/10.1063/1.2370993openalex-snapshot
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
inferredcites →https://doi.org/10.1063/1.2826348openalex-snapshot
Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn
inferredcites →https://doi.org/10.1063/1.3382344openalex-snapshot
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
inferredcites →https://doi.org/10.1063/1.3432765openalex-snapshot
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
inferredcites →https://doi.org/10.1063/1.3484283openalex-snapshot
Property-optimized Gaussian basis sets for molecular response calculations
inferredcites →https://doi.org/10.1063/1.3521275openalex-snapshot
Nonlocal van der Waals density functional: The simpler the better
inferredcites →https://doi.org/10.1063/1.3545971openalex-snapshot
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
inferredcites →https://doi.org/10.1063/1.3545985openalex-snapshot
A generalized-gradient approximation exchange hole model for dispersion coefficients
inferredcites →https://doi.org/10.1063/1.456153openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
inferredcites →https://doi.org/10.1063/1.463096openalex-snapshot
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
inferredcites →https://doi.org/10.1063/1.464303openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
inferredcites →https://doi.org/10.1063/1.467146openalex-snapshot
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
inferredcites →https://doi.org/10.1063/1.4705760openalex-snapshot
Van der Waals interactions in solids using the exchange-hole dipole moment model
inferredcites →https://doi.org/10.1063/1.4733951openalex-snapshot
Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril
inferredcites →https://doi.org/10.1063/1.4754130openalex-snapshot
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
inferredcites →https://doi.org/10.1063/1.477858openalex-snapshot
Density-functional study of van der Waals forces on rare-gas diatomics: Hartree–Fock exchange
inferredcites →https://doi.org/10.1080/00268977000101561openalex-snapshot
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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The Theory of Intermolecular Forces
inferredcites →https://doi.org/10.1103/physreva.39.3761openalex-snapshot
Exchange holes in inhomogeneous systems: A coordinate-space model
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevb.76.125112openalex-snapshot
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
inferredcites →https://doi.org/10.1103/physrevb.78.045116openalex-snapshot
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
inferredcites →https://doi.org/10.1103/physrevlett.102.073005openalex-snapshot
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
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Accurate and Efficient Method for Many-Body van der Waals Interactions
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Generalized Gradient Approximation Made Simple
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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Non‐covalent Stabilization in Transition Metal Coordination and Organometallic Complexes
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Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes
inferred← citeshttps://doi.org/10.1007/s00214-025-03221-5openalex-snapshot
Theoretical hole transportation properties of C$$_{80}$$-I$$_h$$ clusterfullerene dopants into HTL in perovskite solar cells
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/s00894-017-3326-8openalex-snapshot
An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin
inferred← citeshttps://doi.org/10.1007/s00894-018-3641-8openalex-snapshot
Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study
inferred← citeshttps://doi.org/10.1007/s00894-019-3967-xopenalex-snapshot
Theoretical study of adsorption characteristics and the environmental influence for metronidazole on photocatalytic TiO2 anatase surfaces
inferred← citeshttps://doi.org/10.1007/s00894-019-4118-0openalex-snapshot
Organometallic complexes of carbon nanotori
inferred← citeshttps://doi.org/10.1007/s00894-023-05695-1openalex-snapshot
A semiempirical method optimized for modeling proteins
inferred← citeshttps://doi.org/10.1007/s00894-026-06653-3openalex-snapshot
Computational chemistry methods based on MNDO and tools for improving their accuracy
inferred← citeshttps://doi.org/10.1007/s10822-016-9936-xopenalex-snapshot
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
inferred← citeshttps://doi.org/10.1007/s11224-014-0480-9openalex-snapshot
Theoretical investigation of the 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene (exTTF) dimer
inferred← citeshttps://doi.org/10.1007/s11664-015-4080-2openalex-snapshot
Electronic Structure of Crystalline Buckyballs: fcc-C60
inferred← citeshttps://doi.org/10.1007/s13738-021-02234-8openalex-snapshot
Amino acids adsorption onto the (111) surface of cubic zirconia: a density functional theory study
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/b978-0-12-809835-6.00007-4openalex-snapshot
A Comprehensive Overview of the DFT-D3 London-Dispersion Correction
inferred← citeshttps://doi.org/10.1016/bs.arcc.2015.09.002openalex-snapshot
The Nonlocal Correlation Density Functional VV10
inferred← citeshttps://doi.org/10.1016/bs.arcc.2017.06.004openalex-snapshot
Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance
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.apsusc.2018.08.007openalex-snapshot
First-principle investigation on charge carrier transfer in transition-metal single atoms loaded g-C3N4
inferred← citeshttps://doi.org/10.1016/j.chemolab.2024.105206openalex-snapshot
Novel investigation on adsorption analysis of safranal interacting with boron nitride and aluminum nitride fullerene-like cages: Drug delivery system
inferred← citeshttps://doi.org/10.1016/j.chphi.2022.100146openalex-snapshot
Molecular modeling, DFT studies and biological evaluation of methyl 2,8-dichloro-1,2-dihydroquinoline-3-carboxylate
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.03.012openalex-snapshot
Hydrogen storage in doped biphenylene based sheets
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.02.019openalex-snapshot
A comparative theoretical study of methane adsorption on the nitrogen, boron and lithium doped graphene sheets including density functional dispersion correction
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.04.006openalex-snapshot
Palmitic acid and hexadecylamine molecules assdsorbed on titania surface in hybrid composites. Effect of surfactants using density functional theory
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.02.019openalex-snapshot
Intermolecular dispersion energies from coupled exact-exchange Kohn-Sham excitation energies and vectors
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.12.005openalex-snapshot
Anion⋯π interaction in oxoanion-graphene complex using coronene as model system: A DFT study
inferred← citeshttps://doi.org/10.1016/j.comptc.2019.01.002openalex-snapshot
Theoretical study on adsorption characteristics and environmental effects of dimetridazole on TiO2 surface
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.05.064openalex-snapshot
π-Stacked polyphenolic dimers: A case study using dispersion-corrected methods
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.11.024openalex-snapshot
Correcting density functionals for dispersion interactions using pseudopotentials
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.11.056openalex-snapshot
Design and characterization of two strong fullerene receptors based on ball–socket interactions
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.01.047openalex-snapshot
Free base phthalocyanine: Influence of thermal effects and dimerization on the electronic absorption spectrum
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.08.036openalex-snapshot
Dynamics of complexation and electronic absorption of calix[4]arene-Ar2
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.12.059openalex-snapshot
Effects of volumetric expansion in molecular crystals: A quantum mechanical investigation on aspirin and paracetamol most stable polymorphs
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.04.024openalex-snapshot
Volumetric influence on the mechanical behavior of organic solids: The case of aspirin and paracetamol addressed via dispersion corrected DFT
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.10.019openalex-snapshot
Subphthalocyanines hydrogen bonded capsules featuring norbornadiene tethers: Promising fullerene receptors
inferred← citeshttps://doi.org/10.1016/j.cplett.2016.11.017openalex-snapshot
Electron binding energies and the fundamental gap of a push-pull dye in a polar environment: p-nitroaniline in liquid water
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.01.070openalex-snapshot
The role of London dispersion interactions in strong and moderate intermolecular hydrogen bonds in the crystal and in the gas phase
inferred← citeshttps://doi.org/10.1016/j.cplett.2019.01.027openalex-snapshot
Adjusting dispersion parameters for the density-functional tight-binding description of molecular crystals
inferred← citeshttps://doi.org/10.1016/j.ctta.2023.100121openalex-snapshot
Enthalpy of Formation of Carbocycles: A Precise Theoretical Determination of Experimentally Imprecise Measurements.
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2022.06.286openalex-snapshot
Adsorption ability of pristine C24N24 nanocage promising as high hydrogen storage material: A DFT-D3 investigation
inferred← citeshttps://doi.org/10.1016/j.inoche.2013.09.020openalex-snapshot
The effect of density functional and dispersion interaction on structure and bonding analysis of uranium(VI) nitride complex [N U{N(CH2CH2NSiMe3)3}]: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.inoche.2024.112187openalex-snapshot
Inhibitory effects of menthol, B12N12, B16N16, Al12N12, Al16N16, and their complexes on tumor necrosis factor-alpha (TNF-α) and their potential anti-inflammatory activity: A study using DFT and molecular docking
inferred← citeshttps://doi.org/10.1016/j.jcou.2025.103254openalex-snapshot
Synergistic catalysis: Ionic liquid-modified trinuclear ruthenium clusters enhanced CO2-integrated methoxycarbonylation of ethylene
inferred← citeshttps://doi.org/10.1016/j.jct.2023.107197openalex-snapshot
Accuracy of enthalpies of formation of hydrocarbons using the SVECV-f12 protocol and comparison to other composite methods
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2015.01.051openalex-snapshot
Assessment of the electronic structure and properties of trichothecene toxins using density functional theory
inferred← citeshttps://doi.org/10.1016/j.jil.2023.100068openalex-snapshot
Unusual polarities of tetraalkylphosphonium and trialkylsulfonium ionic liquids, ylides, and carboxylated zwitterions
inferred← citeshttps://doi.org/10.1016/j.jlumin.2018.08.060openalex-snapshot
A spectroscopic study of indigo dye in aqueous solution: A combined experimental and TD-DFT study
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2014.03.024openalex-snapshot
Shared electron versus donor–acceptor bonding description of Fe–ER bonds in [(η5-C5H5)(L)2Fe(ER)] (L = CO, PMe3; E = Si, Ge, Sn, Pb; R = Ph, Me)
inferred← citeshttps://doi.org/10.1016/j.jpowsour.2024.234583openalex-snapshot
The influence of trihaloacetic acids on the hydrogen sorption properties of palladium nanoparticles-modified AB5 alloy in aprotic ionic liquid: Towards ionic liquid-based electrolytes for hydride batteries
inferred← citeshttps://doi.org/10.1016/j.mcat.2024.114759openalex-snapshot
Study on the structure-activity relationship of d-orbital vacancy-induced ethylene methoxycarbonylation on palladium complexes
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.02.034openalex-snapshot
A combined MD/QM study on the sensing mechanism of Pb2+ by glutathione functionalized gold nanoparticles
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.04.014openalex-snapshot
MD/QM modeling of the modified gold nanoparticles and investigation of their sensing ability for selective detection of melamine
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.111461openalex-snapshot
A molecular approach on the ability of functionalized gold nanoparticles for selective sensing of Hg2+
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.112405openalex-snapshot
On the spectral line width broadening for simulation of the two-photon absorption cross-section of para-Nitroaniline in liquid environment
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113660openalex-snapshot
The effects of amino acid sequence and solvent polarity on the self-assembling of cyclic peptide nanotubes and molecular channel formation inside the lipid bilayer
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120960openalex-snapshot
Dimethyl sulfoxide fosters larger micelles of docusate sodium in the mixed solutions with water
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121623openalex-snapshot
How triazole rings capture carbon dioxide: Energy effects and activation barriers
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121948openalex-snapshot
From tetraalkylphosphonium ionic liquids to phosphonium ylides: How the ionic sizes influence carbon dioxide capture?
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122399openalex-snapshot
Shorter-chained trialkylsulfonium cations are preferable as admixtures to lithium-ion and sodium-ion electrolytes in acetonitrile
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122525openalex-snapshot
The trialkylsulfonium cation holds promise to capture carbon dioxide: In-silico evidence toward a novel scavenger
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122843openalex-snapshot
Cathodic nanoscale carbon chemically captures carbon Dioxide: Computational evidence through hybrid density functional theory
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.123244openalex-snapshot
Exothermic barrier-free carboxylation of alkali methylates. The highest-yield synthesis of dialkyl carbonates out of alcohols and carbon dioxide rationalized and reformulated through quantum-chemical simulations
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127765openalex-snapshot
Conductive polymer polyacetylene under voltage captures carbon dioxide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.08.063openalex-snapshot
Structure, thermodynamic and electronic properties of carbon-nitrogen cubanes and protonated polynitrogen cations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.08.104openalex-snapshot
Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136110openalex-snapshot
The direct synthesis of dimethyl carbonate out of carbon dioxide and methanol is catalyzed by D-metals supported on various matrices
inferred← citeshttps://doi.org/10.1016/j.physrep.2021.08.002openalex-snapshot
Machine learning accelerates quantum mechanics predictions of molecular crystals
inferred← citeshttps://doi.org/10.1016/j.poly.2013.10.017openalex-snapshot
Structure and bonding energy calculations of nitrosyl, thionitrosyl and selenonitrosyl complexes [(PNP)Ir(NX)]+ (X=O, S, Se): A DFT study
inferred← citeshttps://doi.org/10.1016/j.poly.2015.09.029openalex-snapshot
Theoretical insights into M–SO bonds in transition metal-sulfur monoxide complexes [{N(SPMe2)2}2M(SO)] (M = Fe, Ru, Os): Assessment of density functionals and dispersion interactions
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.2019.114315openalex-snapshot
Intermolecular metallophilic interactions in palladium(II) chalcogenolate compounds – An experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.poly.2020.114911openalex-snapshot
On the formation of sandwich complexes of aromatic inorganic linker: A DFT-D3 approach
inferred← citeshttps://doi.org/10.1016/j.poly.2024.116935openalex-snapshot
The eugenol functionalized B12N12 and B16N16 cages as potential inhibitors of TNF-α and HER2 receptors
inferred← citeshttps://doi.org/10.1016/j.saa.2014.02.193openalex-snapshot
TDDFT study of UV–vis spectra of permethrin, cypermethrin and their beta-cyclodextrin inclusion complexes: A comparison of dispersion correction DFT (DFT-D3) and DFT
inferred← citeshttps://doi.org/10.1016/j.saa.2020.119320openalex-snapshot
Rotational spectrum and internal dynamics of the hydrogen-bonded pyrrole-pyridine aromatic pair
inferred← citeshttps://doi.org/10.1016/j.snb.2019.126947openalex-snapshot
Theoretical design and experimental study on the gold nanoparticles based colorimetric aptasensors for detection of neomycin B
inferred← citeshttps://doi.org/10.1016/j.surfin.2024.104779openalex-snapshot
Deciphering the adsorption and sensing performance of Al24N24 and B24N24 nanoclusters as a drug delivery system for nitrosourea anticancer drug: A DFT insight
inferred← citeshttps://doi.org/10.1016/j.surfrep.2015.10.002openalex-snapshot
Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity
inferred← citeshttps://doi.org/10.1016/j.susc.2017.02.011openalex-snapshot
Effect of surface roughness on van der Waals and Casimir-Polder/Casimir attraction energies
inferred← citeshttps://doi.org/10.1016/j.tet.2014.10.046openalex-snapshot
Optical properties of wine pigments: theoretical guidelines with new methodological perspectives
inferred← citeshttps://doi.org/10.1016/j.tet.2015.05.097openalex-snapshot
Conformative alignment of isoquinolinyl substituents at the resorcinarene rim
inferred← citeshttps://doi.org/10.1016/j.vacuum.2022.111798openalex-snapshot
Adsorption, sensing and catalytic properties of the pristine C24N24 nanocage to small gas molecules: A DFT-D3 investigation
inferred← citeshttps://doi.org/10.1021/acs.cgd.2c00419openalex-snapshot
Verification of the Accuracy and Efficiency of Dispersion-Corrected Density Functional Theory Methods to Describe the Lattice Structure and Energy of Energetic Cocrystals
inferred← citeshttps://doi.org/10.1021/acs.cgd.9b01218openalex-snapshot
In Situ Characterization of Waters of Hydration in a Variable-Hydrate Active Pharmaceutical Ingredient Using 35Cl Solid-State NMR and X-ray Diffraction
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b03266openalex-snapshot
Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b04190openalex-snapshot
Tuning Intermolecular Interactions with Nanostructured Environments
inferred← citeshttps://doi.org/10.1021/acs.chemmater.7b00284openalex-snapshot
In Situ STEM Determination of the Atomic Structure and Reconstruction Mechanism of the TiO2 (001) (1 × 4) Surface
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.5b00526openalex-snapshot
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
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.5b00577openalex-snapshot
Noncovalent Interactions by Quantum Monte Carlo
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00630openalex-snapshot
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00648openalex-snapshot
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
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.energyfuels.7b01024openalex-snapshot
A Weakly Coordinating Anion Substantially Enhances Carbon Dioxide Fixation by Calcium and Barium Salts
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.0c00181openalex-snapshot
Noncovalent Quantum Machine Learning Corrections to Density Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00006openalex-snapshot
CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01128openalex-snapshot
Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree–Fock Methods Corrected with Atom-Centered Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00036openalex-snapshot
Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01031openalex-snapshot
Second-Order Mass-Weighting Scheme for Atom-Centered Density Matrix Propagation Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01301openalex-snapshot
Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Moller–Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01330openalex-snapshot
PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00002openalex-snapshot
Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections
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.5b00281openalex-snapshot
Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods
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.5b01046openalex-snapshot
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01047openalex-snapshot
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00534openalex-snapshot
Regularized Second-Order Møller–Plesset Theory: Linear Scaling Implementation and Assessment on Large-Molecule Problems
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00298openalex-snapshot
Exchange–Correlation Effects for Noncovalent Interactions in Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00869openalex-snapshot
Accurate Intermolecular Potential for the C60 Dimer: The Performance of Different Levels of Quantum Theory
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.7b00629openalex-snapshot
Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01074openalex-snapshot
Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01158openalex-snapshot
Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree–Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00058openalex-snapshot
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00548openalex-snapshot
Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller–Plesset Perturbation Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00643openalex-snapshot
Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01203openalex-snapshot
Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01265openalex-snapshot
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00050openalex-snapshot
Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00855openalex-snapshot
Self-Parametrizing System-Focused Atomistic Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01176openalex-snapshot
Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01193openalex-snapshot
Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01245openalex-snapshot
Accurate Vapor Pressure Prediction for Large Organic Molecules: Application to Materials Utilized in Organic Light-Emitting Diodes
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