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S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Highly Accurate CCSD(T) and DFT–SAPT Stabilization Energies of H‐Bonded and Stacked Structures of the Uracil Dimer
inferredcites →https://doi.org/10.1002/cphc.200800718openalex-snapshot
Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
inferredcites →https://doi.org/10.1002/jcc.20570openalex-snapshot
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
inferredcites →https://doi.org/10.1002/wcms.8openalex-snapshot
Noncovalent interactions in biochemistry
inferredcites →https://doi.org/10.1016/0009-2614(96)00898-6openalex-snapshot
Ab initio total atomization energies of small molecules — towards the basis set limit
inferredcites →https://doi.org/10.1016/s0009-2614(02)00538-9openalex-snapshot
First-order intermolecular interaction energies from Kohn–Sham orbitals
inferredcites →https://doi.org/10.1016/s0009-2614(02)01097-7openalex-snapshot
Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theory
inferredcites →https://doi.org/10.1016/s0009-2614(02)01796-7openalex-snapshot
Intermolecular dispersion energies from time-dependent density functional theory
inferredcites →https://doi.org/10.1016/s0009-2614(98)00111-0openalex-snapshot
Basis-set convergence in correlated calculations on Ne, N2, and H2O
inferredcites →https://doi.org/10.1016/s0009-2614(99)00179-7openalex-snapshot
Basis-set convergence of the energy in molecular Hartree–Fock calculations
inferredcites →https://doi.org/10.1021/ar700111aopenalex-snapshot
Density Functionals with Broad Applicability in Chemistry
inferredcites →https://doi.org/10.1021/cr1000173openalex-snapshot
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
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/ct1002253openalex-snapshot
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/ct100466kopenalex-snapshot
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
inferredcites →https://doi.org/10.1021/ct100563bopenalex-snapshot
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes
inferredcites →https://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
inferredcites →https://doi.org/10.1021/ct200005popenalex-snapshot
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
inferredcites →https://doi.org/10.1021/ct6002719openalex-snapshot
Density Functionals for Noncovalent Interaction Energies of Biological Importance
inferredcites →https://doi.org/10.1021/ct800508vopenalex-snapshot
Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlatedab InitioQuantum Chemical and Empirical Potential Procedures
inferredcites →https://doi.org/10.1021/ct900376ropenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct900489gopenalex-snapshot
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
inferredcites →https://doi.org/10.1021/ct9005882openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja0105212openalex-snapshot
Origin of Attraction and Directionality of the π/π Interaction: Model Chemistry Calculations of Benzene Dimer Interaction
inferredcites →https://doi.org/10.1021/ja025896hopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ja026759nopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp003883popenalex-snapshot
Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions
inferredcites →https://doi.org/10.1021/jp0112774openalex-snapshot
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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/jp070186popenalex-snapshot
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method
inferredcites →https://doi.org/10.1021/jp073358ropenalex-snapshot
Assessment of the MP2 Method, along with Several Basis Sets, for the Computation of Interaction Energies of Biologically Relevant Hydrogen Bonded and Dispersion Bound Complexes
inferredcites →https://doi.org/10.1021/jp9034375openalex-snapshot
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S
inferredcites →https://doi.org/10.1021/jp9059467openalex-snapshot
Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method
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/b719370jopenalex-snapshot
Nature and magnitude of aromatic stacking of nucleic acid bases
inferredcites →https://doi.org/10.1039/b926808aopenalex-snapshot
Improved interaction energy benchmarks for dimers of biological relevance
inferredcites →https://doi.org/10.1039/c0cp00158aopenalex-snapshot
Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions
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
inferredcites →https://doi.org/10.1063/1.1569242openalex-snapshot
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
inferredcites →https://doi.org/10.1063/1.1824880openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1824898openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1906205openalex-snapshot
On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level
inferredcites →https://doi.org/10.1063/1.2883974openalex-snapshot
Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy
inferredcites →https://doi.org/10.1063/1.2905808openalex-snapshot
Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory
inferredcites →https://doi.org/10.1063/1.3378024openalex-snapshot
Basis set consistent revision of the S22 test set of noncovalent interaction energies
inferredcites →https://doi.org/10.1063/1.3451077openalex-snapshot
Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory
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
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inferredcites →https://doi.org/10.1063/1.466439openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.475669openalex-snapshot
The benzene–argon complex: A ground and excited state ab initio study
inferredcites →https://doi.org/10.1080/00268970701283781openalex-snapshot
Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies
inferredcites →https://doi.org/10.1103/physrevlett.91.146401openalex-snapshot
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
inferredcites →https://doi.org/10.1135/cccc20081261openalex-snapshot
Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples
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Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms
inferred← citeshttps://doi.org/10.1002/qua.26030openalex-snapshot
Influence of photodegradation and surface modification on the graphene‐diclofenac physisorption process
inferred← citeshttps://doi.org/10.1002/qua.26339openalex-snapshot
Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory
inferred← citeshttps://doi.org/10.1002/qua.26598openalex-snapshot
Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limit
inferred← citeshttps://doi.org/10.1002/qua.27183openalex-snapshot
Basis set customization for modeling noncovalent interactions
inferred← citeshttps://doi.org/10.1002/wcms.1164openalex-snapshot
Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
inferred← citeshttps://doi.org/10.1002/wcms.1168openalex-snapshot
Wavefunction methods for the accurate characterization of water clusters
inferred← citeshttps://doi.org/10.1002/wcms.1294openalex-snapshot
First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure
inferred← citeshttps://doi.org/10.1002/wcms.1357openalex-snapshot
Periodic and fragment models based on the local correlation approach
inferred← citeshttps://doi.org/10.1002/wcms.1442openalex-snapshot
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions
inferred← citeshttps://doi.org/10.1002/wcms.1452openalex-snapshot
Recent developments in symmetry‐adapted perturbation theory
inferred← citeshttps://doi.org/10.1002/wcms.1493openalex-snapshot
Extended tight‐binding quantum chemistry methods
inferred← citeshttps://doi.org/10.1002/wcms.1517openalex-snapshot
QUESTDB : A database of highly accurate excitation energies for the electronic structure community
inferred← citeshttps://doi.org/10.1002/wcms.1631openalex-snapshot
Delocalization error: The greatest outstanding challenge in density‐functional theory
inferred← citeshttps://doi.org/10.1002/wcms.1700openalex-snapshot
Subsystem density‐functional theory (update)
inferred← citeshttps://doi.org/10.1002/wcms.1737openalex-snapshot
Good Practices in Database Generation for Benchmarking Density Functional Theory
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_543openalex-snapshot
Accurate Thermochemistry for Large Molecules with Modern Density Functionals
inferred← citeshttps://doi.org/10.1007/128_2014_591openalex-snapshot
Computational Approaches to Homogeneous Gold Catalysis
inferred← citeshttps://doi.org/10.1007/128_2014_600openalex-snapshot
Judging Density-Functional Approximations: Some Pitfalls of Statistics
inferred← citeshttps://doi.org/10.1007/430_2025_98openalex-snapshot
Extended Symmetry-Adapted Perturbation Theory (XSAPT): A Cubic-Scaling Platform for Computing Accurate Intermolecular Interaction Energies and ab Initio Energy Decomposition Analysis
inferred← citeshttps://doi.org/10.1007/978-1-0716-0282-9_20openalex-snapshot
What Next for Quantum Mechanics in Structure-Based Drug Discovery?
inferred← citeshttps://doi.org/10.1007/978-3-030-18778-1_10openalex-snapshot
Machine Learning Corrections for DFT Noncovalent Interactions
inferred← citeshttps://doi.org/10.1007/978-3-319-03751-6_33-1openalex-snapshot
Computerized Models of Carbohydrates
inferred← citeshttps://doi.org/10.1007/978-3-319-06379-9_10openalex-snapshot
Application of (Kohn–Sham) Density-Functional Theory to Real Materials
inferred← citeshttps://doi.org/10.1007/978-3-319-16298-0_33openalex-snapshot
Computerized Models of Carbohydrates
inferred← citeshttps://doi.org/10.1007/978-3-319-42913-7_6-1openalex-snapshot
van der Waals Interactions in Material Modelling
inferred← citeshttps://doi.org/10.1007/978-3-319-44677-6_6openalex-snapshot
Van der Waals Interactions in Material Modelling
inferred← citeshttps://doi.org/10.1007/s00214-013-1335-yopenalex-snapshot
Dispersion-corrected Rung 3.5 density functionals
inferred← citeshttps://doi.org/10.1007/s00214-014-1490-9openalex-snapshot
Dispersion-corrected DFT study of methano and ethano bridged Wilcox torsion balances
inferred← citeshttps://doi.org/10.1007/s00214-016-1810-3openalex-snapshot
Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction
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/s00214-017-2154-3openalex-snapshot
Assessment of DFT functionals for calculating intermolecular interaction of nitrogen-containing heterocyclic complexes
inferred← citeshttps://doi.org/10.1007/s00214-018-2202-7openalex-snapshot
Long-range exchange limit and dispersion in pure silica zeolites
inferred← citeshttps://doi.org/10.1007/s00214-018-2349-2openalex-snapshot
On the theoretical rationalization of intermolecular interactions: insights from DFT energy partitioning schemes
inferred← citeshttps://doi.org/10.1007/s00214-021-02721-4openalex-snapshot
The metastable structures of anthracene-argon clusters inside helium nanodroplets
inferred← citeshttps://doi.org/10.1007/s00214-023-03075-9openalex-snapshot
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds
inferred← citeshttps://doi.org/10.1007/s00239-026-10336-1openalex-snapshot
Thermodynamic Constraints on Glycerol-Based Proto-Nucleotides: Phosphate Versus Arsenate in Early Backbone Evolution
inferred← citeshttps://doi.org/10.1007/s00775-013-0996-2openalex-snapshot
How are hydrogen bonds modified by metal binding?
inferred← citeshttps://doi.org/10.1007/s00894-012-1667-xopenalex-snapshot
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
inferred← citeshttps://doi.org/10.1007/s00894-012-1727-2openalex-snapshot
Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers
inferred← citeshttps://doi.org/10.1007/s00894-015-2635-zopenalex-snapshot
Pressure-imposed changes of benzoic acid crystals
inferred← citeshttps://doi.org/10.1007/s00894-015-2729-7openalex-snapshot
Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional form
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/s00894-015-2888-6openalex-snapshot
The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions
inferred← citeshttps://doi.org/10.1007/s00894-016-3119-5openalex-snapshot
A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1
inferred← citeshttps://doi.org/10.1007/s00894-017-3264-5openalex-snapshot
On the accuracy of population analyses based on fitted densities#
inferred← citeshttps://doi.org/10.1007/s00894-017-3449-yopenalex-snapshot
d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics
inferred← citeshttps://doi.org/10.1007/s00894-017-3496-4openalex-snapshot
Discovering the stacking landscape of a pyridine-pyridine system
inferred← citeshttps://doi.org/10.1007/s00894-017-3537-zopenalex-snapshot
How accurate is the description of ligand–protein interactions by a hybrid QM/MM approach?
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/s00894-019-4038-zopenalex-snapshot
The Feynman dispersion correction for MNDO extended to F, Cl, Br and I
inferred← citeshttps://doi.org/10.1007/s00894-019-4200-7openalex-snapshot
Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy
inferred← citeshttps://doi.org/10.1007/s00894-020-4342-7openalex-snapshot
Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions
inferred← citeshttps://doi.org/10.1007/s00894-021-04944-5openalex-snapshot
Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene
inferred← citeshttps://doi.org/10.1007/s10570-017-1198-9openalex-snapshot
2,4′:2′,4 Dianhydride of 3-keto-glucoside, a precursor to chromophores of aged, yellow cellulose, and its weak interactions
inferred← citeshttps://doi.org/10.1007/s10570-025-06904-1openalex-snapshot
Effect of alkyl chain length of epoxy quaternary ammonium salts on their performance in salt-free neutral dyeing of cotton fibers
inferred← citeshttps://doi.org/10.1007/s10586-018-1877-9openalex-snapshot
SPXYE: an improved method for partitioning training and validation sets
inferred← citeshttps://doi.org/10.1007/s10822-012-9554-1openalex-snapshot
Blind prediction of host–guest binding affinities: a new SAMPL3 challenge
inferred← citeshttps://doi.org/10.1007/s11224-015-0732-3openalex-snapshot
The intricacies of the stacking interaction in a pyrrole–pyrrole system
inferred← citeshttps://doi.org/10.1007/s11224-017-0976-1openalex-snapshot
Effect of dispersion corrections on covalent and non-covalent interactions in DFTB calculations
inferred← citeshttps://doi.org/10.1007/s11224-018-1253-7openalex-snapshot
Stacking of nucleic acid bases: optimization of the computational approach—the case of adenine dimers
inferred← citeshttps://doi.org/10.1007/s11224-025-02585-5openalex-snapshot
Critical assessment of QTAIM descriptors of intermolecular interactions at the promolecular level
inferred← citeshttps://doi.org/10.1007/s40242-017-6295-7openalex-snapshot
Rapid prediction of interaction energies for nucleoside-containing hydrogen-bonded complexes: Lone-pair dipole moment treatment for adenine, cytosine and guanine
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.11025-xopenalex-snapshot
Computer Simulations of Prebiotic Systems
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12340-6openalex-snapshot
Progress in the Understanding of Traditional and Nontraditional Molecular Interactions
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/b978-0-12-809835-6.00005-0openalex-snapshot
Wavefunction Theory Approaches to Noncovalent Interactions
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/b978-0-12-809835-6.00007-4openalex-snapshot
A Comprehensive Overview of the DFT-D3 London-Dispersion Correction
inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00008-6openalex-snapshot
Atom-Centered Potentials for Noncovalent Interactions and Other Applications
inferred← citeshttps://doi.org/10.1016/b978-0-323-90049-2.00016-0openalex-snapshot
Semiempirical quantum mechanical methods
inferred← citeshttps://doi.org/10.1016/b978-0-443-26596-9.00030-2openalex-snapshot
Summary of the state of the art of density functional theory
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00013-3openalex-snapshot
Progress in the understanding of traditional and nontraditional molecular interactions
inferred← citeshttps://doi.org/10.1016/b978-0-444-62672-1.00002-9openalex-snapshot
Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters
inferred← citeshttps://doi.org/10.1016/bs.adioch.2018.11.002openalex-snapshot
Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings
inferred← citeshttps://doi.org/10.1016/bs.aiq.2025.04.001openalex-snapshot
The non-additive kinetic potential as a bi-functional: Corrections to the local density approximation depending on density gradients
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2015.06.003openalex-snapshot
A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules
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.2015.09.003openalex-snapshot
Intermolecular Network Theory
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.2023.10.002openalex-snapshot
Non-empirical quadratic-integrand double-hybrid (QIDH) functionals
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.bbagen.2022.130111openalex-snapshot
Decomposition of the interaction energy of several flavonoids with Escherichia coli DNA Gyr using the SAPT (DFT) method: The relation between the interaction energy components, ligand structure, and biological activity
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.01.020openalex-snapshot
A simple and efficient dispersion correction to the Hartree–Fock theory
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.08.008openalex-snapshot
A simple and efficient dispersion correction to the Hartree–Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.11.061openalex-snapshot
A simple and efficient dispersion correction to the Hartree–Fock theory (3): A comprehensive performance comparison of HF-Dtq with MP2 and DFT-Ds
inferred← citeshttps://doi.org/10.1016/j.carbon.2021.07.101openalex-snapshot
Liquid phase adsorption induced nanosizing of graphene oxide
inferred← citeshttps://doi.org/10.1016/j.carres.2017.03.007openalex-snapshot
Quantum mechanics models of the methanol dimer: O H⋯O hydrogen bonds of β- d -glucose moieties from crystallographic data
inferred← citeshttps://doi.org/10.1016/j.chemphys.2017.07.002openalex-snapshot
π -Stacking interactions in YFP, quantum mechanics and force field evaluations in the S 0 and S 1 states
inferred← citeshttps://doi.org/10.1016/j.chemphys.2019.110545openalex-snapshot
Binding energies of van der Waals complexes at non-equilibrium geometries
inferred← citeshttps://doi.org/10.1016/j.chemphys.2025.112994openalex-snapshot
Photodissociation and proton transfer dynamics in thymine cluster cations: A TOF mass spectrometry and ADMP simulation study
inferred← citeshttps://doi.org/10.1016/j.cjsc.2023.100213openalex-snapshot
Metastability of π-π stacking between the closed-shell ions of like charges
inferred← citeshttps://doi.org/10.1016/j.commatsci.2022.111826openalex-snapshot
Seeking widely applicable dispersion-corrected GGA functionals: The performances of TCA+D3 and RevTCA+D3 on solid-state systems
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.01.006openalex-snapshot
Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.08.020openalex-snapshot
Rapid evaluation of the interaction energies for hydrogen-bonded uracil and thymine dimers, trimers and tetramers
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.10.011openalex-snapshot
Energetics of non-covalent interactions from electron and energy density distributions
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.08.001openalex-snapshot
Best methods for calculating interaction energies in 2-butene and butane systems
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.comptc.2019.05.002openalex-snapshot
A regression approach to accurate interaction energies using topological descriptors
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