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Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies
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Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1021/cb4006062openalex-snapshot
Computational Approaches to Predicting the Impact of Novel Bases on RNA Structure and Stability
inferred← citeshttps://doi.org/10.1021/ct300647kopenalex-snapshot
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
inferred← citeshttps://doi.org/10.1021/ct300655bopenalex-snapshot
Elucidation of Strong Cooperative Effects Caused by Dispersion Interactions in a Recognition-Mediated Diels–Alder Reaction
inferred← citeshttps://doi.org/10.1021/ct400057wopenalex-snapshot
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
inferred← citeshttps://doi.org/10.1021/ct4003527openalex-snapshot
Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/ct4006739openalex-snapshot
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
inferred← citeshttps://doi.org/10.1021/ct500183wopenalex-snapshot
QM Computations on Complete Nucleic Acids Building Blocks: Analysis of the Sarcin–Ricin RNA Motif Using DFT-D3, HF-3c, PM6-D3H, and MM Approaches
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/ct500860vopenalex-snapshot
Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations
inferred← citeshttps://doi.org/10.1021/ja513096xopenalex-snapshot
Origins of Stereoselectivity in Intramolecular Aldol Reactions Catalyzed by Cinchona Amines
inferred← citeshttps://doi.org/10.1021/jacs.2c02426openalex-snapshot
Visualizing the Entire Range of Noncovalent Interactions in Nanocrystalline Hybrid Materials Using 3D Electron Diffraction
inferred← citeshttps://doi.org/10.1021/jacs.7b07884openalex-snapshot
Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers
inferred← citeshttps://doi.org/10.1021/jp304644uopenalex-snapshot
Theoretical Investigation of Selenium Interferences in Inductively Coupled Plasma Mass Spectrometry
inferred← citeshttps://doi.org/10.1021/jp307984xopenalex-snapshot
Experimental and Theoretical Characterization of a Lone Pair−π Complex: Water–Hexafluorobenzene
inferred← citeshttps://doi.org/10.1021/jp3094353openalex-snapshot
The Role of Hydrogen Bonding and Proton Transfer in the Formation of Uracil Networks on the Gold (100) Surface: A Density Functional Theory Approach
inferred← citeshttps://doi.org/10.1021/jp402719kopenalex-snapshot
Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions
inferred← citeshttps://doi.org/10.1021/jp403578ropenalex-snapshot
Cation−π Interactions: Accurate Intermolecular Potential from Symmetry-Adapted Perturbation Theory
inferred← citeshttps://doi.org/10.1021/jp403679xopenalex-snapshot
Effects of Aromatic Trifluoromethylation, Fluorination, and Methylation on Intermolecular π–π Interactions
inferred← citeshttps://doi.org/10.1021/jp408027jopenalex-snapshot
Examination of Tyrosine/Adenine Stacking Interactions in Protein Complexes
inferred← citeshttps://doi.org/10.1021/jp411502uopenalex-snapshot
Phenol–Quinone Tautomerism in (Arylazo)naphthols and the Analogous Schiff Bases: Benchmark Calculations
inferred← citeshttps://doi.org/10.1021/jp5005506openalex-snapshot
Double-Hybrid Density Functionals Free of Dispersion and Counterpoise Corrections for Non-Covalent Interactions
inferred← citeshttps://doi.org/10.1021/jp506681kopenalex-snapshot
Large Nonlinear Optical Responses of Dimers Bearing a Donor and Acceptor: Long, Intradimer Multicenter Bonding
inferred← citeshttps://doi.org/10.1021/jp508800kopenalex-snapshot
Toward Molecular Mechanism of Xenon Anesthesia: A Link to Studies of Xenon Complexes with Small Aromatic Molecules
inferred← citeshttps://doi.org/10.1021/jp5098603openalex-snapshot
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
inferred← citeshttps://doi.org/10.1021/jz301821nopenalex-snapshot
XH/π (X = C, Si) Interactions in Graphene and Silicene: Weak in Strength, Strong in Tuning Band Structures
inferred← citeshttps://doi.org/10.1021/jz400355vopenalex-snapshot
Piezoelectric Effects of Applied Electric Fields on Hydrogen-Bond Interactions: First-Principles Electronic Structure Investigation of Weak Electrostatic Interactions
inferred← citeshttps://doi.org/10.1038/s41467-023-38078-4openalex-snapshot
A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors
inferred← citeshttps://doi.org/10.1038/s41467-025-63587-9openalex-snapshot
Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions
inferred← citeshttps://doi.org/10.1038/s41598-020-65984-0openalex-snapshot
Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations on Torpedo Californica Acetylcholinesterase Join Forces with the Chemist’s Intuition
inferred← citeshttps://doi.org/10.1038/s44386-025-00031-4openalex-snapshot
Navigating structure-based drug discovery with emerging innovations in physics- and knowledge-based approaches
inferred← citeshttps://doi.org/10.1039/bk9781782621737-00069openalex-snapshot
Using Computational Quantum Chemistry as a Tool to Understand the Structure of Molecular Crystals and the Nature of their Intermolecular Interactions
inferred← citeshttps://doi.org/10.1039/c2cp41874fopenalex-snapshot
The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes
inferred← citeshttps://doi.org/10.1039/c3cp51431eopenalex-snapshot
A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems
inferred← citeshttps://doi.org/10.1039/c3cp51559aopenalex-snapshot
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
inferred← citeshttps://doi.org/10.1039/c3cp53189aopenalex-snapshot
Fast and accurate computational modeling of adsorption on graphene: a dispersion interaction challenge
inferred← citeshttps://doi.org/10.1039/c3sc51192hopenalex-snapshot
Analysis of supramolecular complex energetics in artificial replicators
inferred← citeshttps://doi.org/10.1039/c4cp02093fopenalex-snapshot
Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy
inferred← citeshttps://doi.org/10.1039/c4cp05680aopenalex-snapshot
Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH 2 F 2 ) 2 and (SO 2 ) 2
inferred← citeshttps://doi.org/10.1039/c5ce00846hopenalex-snapshot
Solid-state studies of phthalazinylhydrazones and triazolophthalazines: the role of the nitro group
inferred← citeshttps://doi.org/10.1039/c5cp03391hopenalex-snapshot
Computational methods for the description of pharmacologically relevant platinum complexes – molecular structure and bond dissociation
inferred← citeshttps://doi.org/10.1039/c5cp05586eopenalex-snapshot
Shielding the chemical reactivity using graphene layers for controlling the surface properties of carbon materials
inferred← citeshttps://doi.org/10.1039/c7cp03763eopenalex-snapshot
Non-covalent interactions in anisole–(CO 2 ) n (n = 1, 2) complexes
inferred← citeshttps://doi.org/10.1039/c7nj00057jopenalex-snapshot
B–H b ⋯π interaction in borane–graphene complexes: coronene as a case study
inferred← citeshttps://doi.org/10.1039/c7sc04905fopenalex-snapshot
Cation–π interactions in protein–ligand binding: theory and data-mining reveal different roles for lysine and arginine
inferred← citeshttps://doi.org/10.1039/d0ce01056aopenalex-snapshot
Quantitative analysis of intermolecular interactions in cocrystals and a pair of polymorphous cocrystal hydrates from 1,4-dihydroquinoxaline-2,3-dione and 1 H -benzo[ d ]imidazol-2(3 H )-one with 2,5-dihydroxy-1,4-benzoquinones: a combined X-ray structural and theoretical analysis
inferred← citeshttps://doi.org/10.1039/d0tc06000copenalex-snapshot
Impact of noncovalent interactions on structural and photophysical properties of zero-dimensional tellurium( iv ) perovskites
inferred← citeshttps://doi.org/10.1039/d1ra04900copenalex-snapshot
Conformational stability and structural analysis of methanethiol clusters: a revisit
inferred← citeshttps://doi.org/10.1039/d2cp05269eopenalex-snapshot
Characterization of non-covalent contacts in mono- and di-halo substituted acetaldehydes: probing the substitution effects of electron donating and withdrawing groups
inferred← citeshttps://doi.org/10.1039/d2sc05431kopenalex-snapshot
Intermolecular noncovalent interactions with carbon in solution
inferred← citeshttps://doi.org/10.1039/d5na00360aopenalex-snapshot
Assessing B12N12 and Al12N12 nanocages as potential vehicles for 1-(phthalazin-1(2 H )-one)[(pyridin-2-yl)ethylidene]hydrazine, against onchocerciasis: a DFT study
inferred← citeshttps://doi.org/10.1039/d6cp00155fopenalex-snapshot
Determination of the intermolecular dissociation energies in the dispersion-bound N 2 and Xe complexes of 2-(2′-pyridyl)benzimidazole and 1-naphthol
inferred← citeshttps://doi.org/10.1063/1.4813523openalex-snapshot
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
inferred← citeshttps://doi.org/10.1063/1.4822005openalex-snapshot
Theoretical investigation on the 2e/12c bond and second hyperpolarizability of azaphenalenyl radical dimers: Strength and effect of dimerization
inferred← citeshttps://doi.org/10.1063/1.4941055openalex-snapshot
CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals
inferred← citeshttps://doi.org/10.1063/1.4960340openalex-snapshot
The polar 2e/12c bond in phenalenyl-azaphenalenyl hetero-dimers: Stronger stacking interaction and fascinating interlayer charge transfer
inferred← citeshttps://doi.org/10.1063/1.4973013openalex-snapshot
Intermolecular dissociation energies of dispersively bound 1-naphthol⋅cycloalkane complexes
inferred← citeshttps://doi.org/10.1063/1.4984106openalex-snapshot
Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H2 on benzene and graphene
inferred← citeshttps://doi.org/10.1063/1.5019432openalex-snapshot
Intermolecular dissociation energies of dispersively bound complexes of aromatics with noble gases and nitrogen
inferred← citeshttps://doi.org/10.1063/1.5034110openalex-snapshot
Intermolecular dissociation energies of 1-naphthol·n-alkane complexes
inferred← citeshttps://doi.org/10.1063/1.5042153openalex-snapshot
Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models
inferred← citeshttps://doi.org/10.1063/1.5100139openalex-snapshot
Face, Notch, or Edge? Intermolecular dissociation energies of 1-naphthol complexes with linear molecules
inferred← citeshttps://doi.org/10.1063/1.5112178openalex-snapshot
Intermolecular interaction energies from fourth order many-body perturbation theory. Impact of individual electron correlation contributions
inferred← citeshttps://doi.org/10.1063/1.5144773openalex-snapshot
Intermolecular dissociation energies of 1-naphthol complexes with large dispersion-energy donors: Decalins and adamantane
inferred← citeshttps://doi.org/10.1063/10.0028186openalex-snapshot
Characterization of H–π and CH–O structures of the 1:1 methanol-benzene complex using matrix isolation infrared spectroscopy
inferred← citeshttps://doi.org/10.1063/5.0006871openalex-snapshot
Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states
inferred← citeshttps://doi.org/10.1063/5.0155895openalex-snapshot
A quantitative assessment of deformation energy in intermolecular interactions: How important is it?
inferred← citeshttps://doi.org/10.1063/5.0167874openalex-snapshot
Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy
inferred← citeshttps://doi.org/10.1063/5.0242359openalex-snapshot
Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale
inferred← citeshttps://doi.org/10.1063/5.0347054openalex-snapshot
Evaluation of the coupled-cluster correction term, δCCSD(T)MP2, calculated using small valence basis sets
inferred← citeshttps://doi.org/10.1071/ch17588openalex-snapshot
The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit*
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From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures
inferred← citeshttps://doi.org/10.1080/0144235x.2016.1229331openalex-snapshot
Investigations on isolated peptides by combined IR/UV spectroscopy in a molecular beam – structure, aggregation, solvation and molecular recognition
inferred← citeshttps://doi.org/10.1080/07391102.2017.1323013openalex-snapshot
Role of 6-Mercaptopurine in the potential therapeutic targets DNA base pairs and G-quadruplex DNA: insights from quantum chemical and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2018.1498803openalex-snapshot
Structural exploration of viral matrix protein 40 interaction with the transition metal ions (Ag+ and Cu2+)
inferred← citeshttps://doi.org/10.1080/10610278.2015.1088946openalex-snapshot
Step-by-step DFT analysis of the cooperativity in the binding of cations and anions to a tetratopic ion-pairing host
inferred← citeshttps://doi.org/10.1103/prxenergy.4.022001openalex-snapshot
Computational Simulations and Strategies for Optimal Hydrogen Storage Materials Design
inferred← citeshttps://doi.org/10.1142/s0219633618500372openalex-snapshot
Geometry optimizations with the incremental molecular fragmentation method
inferred← citeshttps://doi.org/10.1146/annurev-physchem-050317-014224openalex-snapshot
Benchmark Experimental Gas-Phase Intermolecular Dissociation Energies by the SEP-R2PI Method
inferred← citeshttps://doi.org/10.1155/2019/8618159openalex-snapshot
Design and Prediction of a Novel Two-Dimensional Carbon Nanostructure with In-Plane Negative Poisson’s Ratio
inferred← citeshttps://doi.org/10.1186/1742-4682-11-52openalex-snapshot
Mathematical and computational modeling in biology at multiple scales
inferred← citeshttps://doi.org/10.1186/s13321-016-0133-7openalex-snapshot
A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases
inferred← citeshttps://doi.org/10.1517/17460441.2013.752812openalex-snapshot
The application of quantum mechanics in structure-based drug design
inferred← citeshttps://doi.org/10.2139/ssrn.5589592openalex-snapshot
Multiscale Mechanistic Analysis of Self-Healing Polymers Based on Host–Guest Interactions from Molecular to Continuum Simulations
inferred← citeshttps://doi.org/10.22481/exon.v10i2.20479openalex-snapshot
AVALIAÇÃO DE MÉTODOS QUÍMICO-QUÂNTICOS PARA A PREDIÇÃO DE PROPRIEDADES ELETRÔNICAS E ESTRUTURAIS
inferred← citeshttps://doi.org/10.3390/app14031094openalex-snapshot
Computational Design of a Novel Dithranol–Salicylic Acid Antipsoriatic Prodrug for Esterase-Activated Topical Drug Delivery
inferred← citeshttps://doi.org/10.3390/ijms17050742openalex-snapshot
Recent Progress in Treating Protein–Ligand Interactions with Quantum-Mechanical Methods
inferred← citeshttps://doi.org/10.3390/ijms252211920openalex-snapshot
Supramolecular Structure of Sulfonamide-Substituted Silatranes: Quantum Chemical DFT Calculations
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Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes
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