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Density functional theory and molecular clusters
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Structural and electronic property changes of the nucleic acid bases upon base pair formation
inferredcites →https://doi.org/10.1002/qua.560490507openalex-snapshot
Structure of the ammonia dimer studied by density functional theory
inferredcites →https://doi.org/10.1002/qua.560520218openalex-snapshot
Density functional studies on hydrogen‐bonded complexes
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Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
inferredcites →https://doi.org/10.1016/0009-2614(93)87016-vopenalex-snapshot
Structures of small water clusters using gradient-corrected density functional theory
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Density functional theory applied to proton-transfer systems. A numerical test
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Can (semi)local density functional theory account for the London dispersion forces?
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Theoretical prediction of the structure and the bond energy of the gold (I) complex Au+ (H2O)
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Accurate calculation of the binding energy of the water dimer
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An ab initio study of the hydrogen chloride dimer: The potential energy surface and the characterization of the stationary points
inferredcites →https://doi.org/10.1021/cr00031a002openalex-snapshot
Structure and Properties of Benzene-Containing Molecular Clusters: Nonempirical ab Initio Calculations and Experiments
inferredcites →https://doi.org/10.1021/cr00031a014openalex-snapshot
Theoretical Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment
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Structure, Energetics, and Force Fields of the Cyclic Formamide Dimer: MP2, Hartree-Fock, and Density Functional Study
inferredcites →https://doi.org/10.1021/j100091a024openalex-snapshot
Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer
inferredcites →https://doi.org/10.1021/j100150a012openalex-snapshot
Dynamics of photoinduced reactions in hydrogen-bonded clusters: classical studies of the photodissociation of hydrogen chloride dimer
inferredcites →https://doi.org/10.1021/ja00037a055openalex-snapshot
Gaussian density functional calculations on hydrogen-bonded systems
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Defining the Domain of Density Functionals: Charge-Transfer Complexes
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Extensive theoretical studies of the hydrogen-bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2
inferredcites →https://doi.org/10.1063/1.462165openalex-snapshot
Density functional Gaussian-type-orbital approach to molecular geometries, vibrations, and reaction energies
inferredcites →https://doi.org/10.1063/1.462652openalex-snapshot
Application of systematic sequences of wave functions to the water dimer
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The performance of a family of density functional methods
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Density-functional thermochemistry. III. The role of exact exchange
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Application of density functional methods for the study of hydrogen-bonded systems: The hydrogen fluoride dimer
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
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/revmodphys.61.689openalex-snapshot
The density functional formalism, its applications and prospects
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Base stacking in cytosine dimer. A comparison of correlatedab initio calculations with three empirical potential models and density functional theory calculations
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A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters
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Vibrational spectra of nucleic acid bases and their Watson-Crick pair complexes
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DNA Bases and Base Pairs:Ab InitioCalculations
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Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases
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A Chemist's Guide to Density Functional Theory
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inferred← citeshttps://doi.org/10.1016/j.cplett.2004.04.009openalex-snapshot
CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.01.066openalex-snapshot
Intermolecular potential energy surfaces of weakly bound dimers computed from ab initio density functional theory: The right answer for the right reason
inferred← citeshttps://doi.org/10.1016/j.cplett.2006.08.035openalex-snapshot
Modeling of the ‘hydration shell’ of uracil and thymine in small water clusters by DFT and MP2 methods
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.05.072openalex-snapshot
Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.07.081openalex-snapshot
Indication of water droplet formation in hydrated clusters of cytosine and adenine: An electronic structure study using B3LYP, LMP2 and PM6
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.11.079openalex-snapshot
Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes
inferred← citeshttps://doi.org/10.1016/j.cryseng.2004.04.004openalex-snapshot
An ab initio study of the properties of some hydride dimers
inferred← citeshttps://doi.org/10.1016/j.est.2026.124685openalex-snapshot
Inorganic molecular clusters: A new frontier for quantum energy storage
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.jfluchem.2009.12.018openalex-snapshot
First principle lattice energy calculations for enantiopure and racemic crystals of α-(trifluoromethyl)lactic acid: Is self-disproportionation of enantiomers controlled by thermodynamic stability of crystals?
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2011.07.010openalex-snapshot
Theoretical investigation on the inclusion of TCDD with β-cyclodextrin by performing QM calculations and MD simulations
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.2022.232110openalex-snapshot
Insights on the proton mechanism in carbonyl-based organic electrode of neutral aqueous battery
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.04.105openalex-snapshot
Configurational effect on ion-pair interaction energies and intermolecular potential energy functions in imidazolium-based ionic liquids: A theoretical study
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.molstruc.2019.127273openalex-snapshot
Is the VCD spectrum a fingerprint of the conformational population? The conformation of perezone in the spotlight
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.146649openalex-snapshot
A pyrazoline-thioamide hybrid: Synthesis, crystal structure, electronic landscape and in silico targeting of hemoglobin S
inferred← citeshttps://doi.org/10.1016/j.mssp.2020.105657openalex-snapshot
First-principles calculations of electronic, optical and transport properties of the inorganic metal halide perovskite CsBI2Br (B = Sn, Ge, Pb) compounds
inferred← citeshttps://doi.org/10.1016/j.phpro.2010.01.201openalex-snapshot
Computing dispersion interactions in density functional theory
inferred← citeshttps://doi.org/10.1016/j.physleta.2014.02.011openalex-snapshot
Ab initio investigation on hybrid graphite-like structure made up of silicene and boron nitride
inferred← citeshttps://doi.org/10.1016/j.physrep.2014.06.002openalex-snapshot
Density functional theory: Foundations reviewed
inferred← citeshttps://doi.org/10.1016/j.poly.2025.117678openalex-snapshot
Rare-gas excimers and exciplexes: Surprising challenges for time-dependent Density Functional Theory approaches
inferred← citeshttps://doi.org/10.1016/j.saa.2011.01.007openalex-snapshot
Quantum chemical study of p-toluenesulfonic acid, p-toluenesulfonate anion and the water–p-toluenesulfonic acid complex. Comparison with experimental spectroscopic data
inferred← citeshttps://doi.org/10.1016/j.saa.2014.12.078openalex-snapshot
Conformational preferences of 3,4-dihydroxyphenylacetic acid (DOPAC)
inferred← citeshttps://doi.org/10.1016/j.saa.2026.128605openalex-snapshot
Elucidating chain-length-dependent hydrogen-bond network reorganization and stimulated Raman response in aqueous carboxylic acids
inferred← citeshttps://doi.org/10.1016/j.susc.2016.06.021openalex-snapshot
Theoretical investigations of the CO adsorption on ZnF 2 surfaces
inferred← citeshttps://doi.org/10.1016/j.tet.2007.04.002openalex-snapshot
Toward poly(aminophthalimide), structures of dimers and trimers
inferred← citeshttps://doi.org/10.1016/j.tetasy.2016.06.003openalex-snapshot
A series of novel β-hydroxyamide based catalysts for borane-mediated enantioselective reductions of prochiral ketones
inferred← citeshttps://doi.org/10.1016/j.theochem.2004.03.050openalex-snapshot
Density functional complete study of hydrogen bonding between the dichlorine monoxide and the hydroxyl radical (Cl2O·HO)
inferred← citeshttps://doi.org/10.1016/j.theochem.2004.12.016openalex-snapshot
Quantum mechanics calculations on the diastereomeric salts of cyclic phosphoric acids with ephedrine
inferred← citeshttps://doi.org/10.1016/s0009-2614(01)00341-4openalex-snapshot
A gradient-corrected density functional study of indole self-association through N–H⋯ hydrogen bonding
inferred← citeshttps://doi.org/10.1016/s0009-2614(01)00827-2openalex-snapshot
Hydration and `inverse hydration' of platinum(II) complexes: an analysis using the density functionals PW91 and BLYP
inferred← citeshttps://doi.org/10.1016/s0009-2614(02)00465-7openalex-snapshot
The O–H⋯π hydrogen bonded phenol–benzene(+) radical cationic dimer: a gradient-corrected density functional study
inferred← citeshttps://doi.org/10.1016/s0009-2614(97)00242-xopenalex-snapshot
Double- or single-well potential for GSIPT in 1-hydroxy-2-acetonaphthone?
inferred← citeshttps://doi.org/10.1016/s0009-2614(98)00159-6openalex-snapshot
Intermolecular interaction potentials of methane and ethylene dimers calculated with the Møller–Plesset, coupled cluster and density functional methods
inferred← citeshttps://doi.org/10.1016/s0009-2614(99)00190-6openalex-snapshot
Density functional study of the hydrogen bonding: H2O·HO
inferred← citeshttps://doi.org/10.1016/s0022-2860(00)00486-5openalex-snapshot
A density functional study of the xenon dihydride–water complex
inferred← citeshttps://doi.org/10.1016/s0022-2860(00)00733-xopenalex-snapshot
Matrix-isolation FT-IR study and theoretical calculations of the vibrational, tautomeric and H-bonding properties of hypoxanthine
inferred← citeshttps://doi.org/10.1016/s0022-2860(02)00171-0openalex-snapshot
Theoretical DFT and experimental NMR studies on uracil and 5-fluorouracil
inferred← citeshttps://doi.org/10.1016/s0022-2860(02)00633-6openalex-snapshot
Experimental and quantum chemical study of pyrrole self-association through N–H⋯π hydrogen bonding
inferred← citeshttps://doi.org/10.1016/s0022-2860(03)00292-8openalex-snapshot
Experimental and quantum chemical study of pyrrole self-association through N–H⋯π hydrogen bonding
inferred← citeshttps://doi.org/10.1016/s0022-2860(97)00131-2openalex-snapshot
An analysis of dipole polarizabilities using density functional theory: N2, H2, F− and HF
inferred← citeshttps://doi.org/10.1016/s0022-2860(97)00414-6openalex-snapshot
Ab initio investigations pertaining to aluminum in tetrahedral versus octahedral sites of clay minerals
inferred← citeshttps://doi.org/10.1016/s0065-3276(08)60222-1openalex-snapshot
Density Functional Theory: A Useful Tool for the Study of Free Radicals
inferred← citeshttps://doi.org/10.1016/s0141-3910(01)00194-xopenalex-snapshot
An ab initio quantum chemical study of reactions of hexano-6-lactam peroxy radicals with phenoxy or diphenyl radicals
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00441-3openalex-snapshot
Density functional study of a model amide. Prediction of formamide geometry, dipole moment, IR harmonic vibration νCO and GIAO NMR shieldings
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00498-xopenalex-snapshot
Theoretical study of the stability of hydrogen-bonded complexes of nitric acid with various bases
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00527-3openalex-snapshot
Anisotropic atom–atom potentials from X-ray charge densities: application to intermolecular interactions and lattice energies in some biological and nonlinear optical materials
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00555-8openalex-snapshot
Theoretical study on salicylic acid and its analogues: intramolecular hydrogen bonding
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00732-6openalex-snapshot
Ab initio quantum chemical study on the zeolite catalyzed transformations of para-xylene
inferred← citeshttps://doi.org/10.1016/s0166-1280(01)00769-2openalex-snapshot
Tetrasulfur tetranitride and its selenium analogs: ab initio and DFT calculations
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00033-7openalex-snapshot
The hydration effect on the uracil frequencies: an experimental and quantum chemical study
inferred← citeshttps://doi.org/10.1016/s0166-1280(96)04533-2openalex-snapshot
Density functional study of the H3NCl2 system—the importance of Hartree-Fock exchange in density functional methods
inferred← citeshttps://doi.org/10.1016/s0166-1280(97)00249-2openalex-snapshot
Density functional study of hydrogen-bonded systems: Energetic and vibrational features of some gas-phase adducts of hydrogen fluoride
inferred← citeshttps://doi.org/10.1016/s0301-0104(00)00024-0openalex-snapshot
Ab initio study of structures of hydrogen-bonded nitric acid complexes
inferred← citeshttps://doi.org/10.1016/s0301-0104(00)00357-8openalex-snapshot
Density functional studies of hydrogen-bonded systems
inferred← citeshttps://doi.org/10.1016/s0301-0104(02)00715-2openalex-snapshot
A gradient-corrected density functional and MP2 study of phenol–ammonia and phenol–ammonia(+) hydrogen-bonded complexes
inferred← citeshttps://doi.org/10.1016/s0301-0104(98)00283-3openalex-snapshot
Infrared spectra and theoretical calculations of HCl complexed with NO
inferred← citeshttps://doi.org/10.1016/s1380-7323(99)80078-8openalex-snapshot
Computational Approaches to the Studies of the Interactions of Nucleic Acid Bases
inferred← citeshttps://doi.org/10.1016/s1380-7323(99)80082-xopenalex-snapshot
Application of Molecular Orbital Theory to the Elucidation of Radical Processes Induced by Radiation Damage to DNA
inferred← citeshttps://doi.org/10.1016/s1386-1425(02)00353-0openalex-snapshot
On the contribution of intramolecular H-bonding entropy to the conformational stability of alanine conformations
inferred← citeshttps://doi.org/10.1016/s1387-3806(01)00584-xopenalex-snapshot
Dissociation behavior of ionized valeramide
inferred← citeshttps://doi.org/10.1016/s1387-3806(01)00585-1openalex-snapshot
Dissociation behavior of ionized valeramide
inferred← citeshttps://doi.org/10.1016/s1387-3806(98)14054-xopenalex-snapshot
Photoionization investigation of cluster formation in heterocyclic compounds and their reactions with acidic species
inferred← citeshttps://doi.org/10.1021/ac402542gopenalex-snapshot
Base-Pairing Energies of Proton-Bound Homodimers Determined by Guided Ion Beam Tandem Mass Spectrometry: Application to Cytosine and 5-Substituted Cytosines
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.chemrev.4c00893openalex-snapshot
Studying Noncovalent Interactions in Molecular Systems with Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
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.1c01291openalex-snapshot
O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems
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.3c00717openalex-snapshot
Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00135openalex-snapshot
100 Years of the Lennard-Jones Potential
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.5b00296openalex-snapshot
Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01100openalex-snapshot
London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00842openalex-snapshot
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00110openalex-snapshot
Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01176openalex-snapshot
Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules
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