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Noncovalent interactions in biochemistry
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Structure and IR Spectrum of Phenylalanyl–Glycyl–Glycine Tripetide in the Gas‐Phase: IR/UV Experiments, Ab Initio Quantum Chemical Calculations, and Molecular Dynamic Simulations
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The Effect of Multiple Substituents on Sandwich and T‐Shaped π–π Interactions
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On the Nature of DNA‐Duplex Stability
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Potential‐Energy and Free‐Energy Surfaces of Glycyl‐Phenylalanyl‐Alanine (GFA) Tripeptide: Experiment and Theory
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Highly Accurate CCSD(T) and DFT–SAPT Stabilization Energies of H‐Bonded and Stacked Structures of the Uracil Dimer
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Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
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On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes
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Accurate description of van der Waals complexes by density functional theory including empirical corrections
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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
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Density functional theory and molecular clusters
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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An overview of halogen bonding
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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
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Application of the PM6 method to modeling the solid state
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A simple but reliable method for the prediction of intermolecular potentials
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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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Intermolecular and Surface Forces
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Intermolecular and Surface Forces
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Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers
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High accuracy benchmark calculations on the benzene dimer potential energy surface
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Intermolecular forces from asymptotically corrected density functional description of monomers
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Density Functionals with Broad Applicability in Chemistry
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Accurate Theoretical Chemistry with Coupled Pair Models
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Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions
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Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
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Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
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Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
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Density Functionals for Noncovalent Interaction Energies of Biological Importance
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Spin-Component Scaling Methods for Weak and Stacking Interactions
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Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory
inferredcites →https://doi.org/10.1021/ct700216wopenalex-snapshot
Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses
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Assessment of Density Functionals for Intramolecular Dispersion-Rich Interactions
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Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
inferredcites →https://doi.org/10.1021/ct800299yopenalex-snapshot
Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur
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Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlatedab InitioQuantum Chemical and Empirical Potential Procedures
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Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description
inferredcites →https://doi.org/10.1021/ct900036yopenalex-snapshot
On the Nature of Bonding in Lone Pair···π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations
inferredcites →https://doi.org/10.1021/ct9000922openalex-snapshot
Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes
inferredcites →https://doi.org/10.1021/ct900126qopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct900174fopenalex-snapshot
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A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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inferredcites →https://doi.org/10.1021/ja025896hopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ja036611jopenalex-snapshot
True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of Guanine···Cytosine, Adenine···Thymine, and Their 9- and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Experiment
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inferredcites →https://doi.org/10.1021/ja049434aopenalex-snapshot
Substituent Effects in π−π Interactions: Sandwich and T-Shaped Configurations
inferredcites →https://doi.org/10.1021/ja805428qopenalex-snapshot
Double-Helical → Ladder Structural Transition in the B-DNA is Induced by a Loss of Dispersion Energy
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
Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions”
inferredcites →https://doi.org/10.1021/jp013985vopenalex-snapshot
High Level ab Initio Calculations of Intermolecular Interaction of Propane Dimer: Orientation Dependence of Interaction Energy
inferredcites →https://doi.org/10.1021/jp0446736openalex-snapshot
Effect of Solvent upon CH···O Hydrogen Bonds with Implications for Protein Folding
inferredcites →https://doi.org/10.1021/jp046778eopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp0469517openalex-snapshot
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
inferredcites →https://doi.org/10.1021/jp0514426openalex-snapshot
Scaled Opposite Spin Second Order Møller−Plesset Theory with Improved Physical Description of Long-Range Dispersion Interactions
inferredcites →https://doi.org/10.1021/jp0563181openalex-snapshot
Molecular Conformations and Relative Stabilities Can Be as Demanding of the Electronic Structure Method as Intermolecular Calculations
inferredcites →https://doi.org/10.1021/jp057425yopenalex-snapshot
Structure of Isolated Tryptophyl-Glycine Dipeptide and Tryptophyl-Glycyl-Glycine Tripeptide: Ab Initio SCC-DFTB-D Molecular Dynamics Simulations and High-Level Correlated ab Initio Quantum Chemical Calculations
inferredcites →https://doi.org/10.1021/jp0610416openalex-snapshot
High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers
inferredcites →https://doi.org/10.1021/jp062594jopenalex-snapshot
Role of Solvation in the Energy Stabilization Inside the Hydrophobic Core of the Protein Rubredoxin
inferredcites →https://doi.org/10.1021/jp062740lopenalex-snapshot
Aliphatic C−H/π Interactions: Methane−Benzene, Methane−Phenol, and Methane−Indole Complexes
inferredcites →https://doi.org/10.1021/jp064095oopenalex-snapshot
Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions
inferredcites →https://doi.org/10.1021/jp066504mopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp070589popenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp072431aopenalex-snapshot
Basis Set Limit Coupled Cluster Study of H-Bonded Systems and Assessment of More Approximate Methods
inferredcites →https://doi.org/10.1021/jp072565oopenalex-snapshot
Signature of the Conformational Preferences of Small Peptides: a Theoretical Investigation
inferredcites →https://doi.org/10.1021/jp073358ropenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp076496popenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp809062xopenalex-snapshot
Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer
inferredcites →https://doi.org/10.1021/jp9004746openalex-snapshot
Loss of Dispersion Energy Changes the Stability and Folding/Unfolding Equilibrium of the Trp-Cage Protein
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
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inferredcites →https://doi.org/10.1039/b304550aopenalex-snapshot
Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
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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
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Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
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Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest
inferredcites →https://doi.org/10.1039/b709669kopenalex-snapshot
Performance of spin-component-scaled Møller–Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions
inferredcites →https://doi.org/10.1039/b715018kopenalex-snapshot
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
inferredcites →https://doi.org/10.1039/b718710fopenalex-snapshot
IR/UV spectra and quantum chemical calculations of Trp–Ser: Stacking interactions between backbone and indole side-chain
inferredcites →https://doi.org/10.1039/b718742dopenalex-snapshot
Substituent effects in parallel-displaced π–π interactions
inferredcites →https://doi.org/10.1039/b804334eopenalex-snapshot
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Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
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Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers
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inferred← citeshttps://doi.org/10.1002/qua.27051openalex-snapshot
Electron density and its reduced density gradient in the study of π–π interactions
inferred← citeshttps://doi.org/10.1002/slct.202102758openalex-snapshot
A Click Reaction Enabled by Phosphorus‐Oxygen Bond for Synthesis of Triazoles
inferred← citeshttps://doi.org/10.1002/slct.202103092openalex-snapshot
σ‐Hole Interactions of Tetrahedral Group IV–VIII Lewis Acid Centers with Lewis Bases: A Comparative Study
inferred← citeshttps://doi.org/10.1002/slct.202401049openalex-snapshot
Theoretical Study on Interaction of Fluorine‐Containing Compounds Involving the Fourth Period Metal Elements With N‐base: Comparison With Halogen Bonds
inferred← citeshttps://doi.org/10.1002/slct.202501154openalex-snapshot
Hydrogen Bonding‐Assisted Deborylative Hydroxylation of Aryl Boronic Acids via Supramolecular Catalysis
inferred← citeshttps://doi.org/10.1002/wcms.1092openalex-snapshot
Transition metal catalysis by density functional theory and density functional theory/molecular mechanics
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.1452openalex-snapshot
Recent developments in symmetry‐adapted perturbation theory
inferred← citeshttps://doi.org/10.1002/wcms.84openalex-snapshot
Wavefunction methods for noncovalent interactions
inferred← citeshttps://doi.org/10.1007/978-3-319-14163-3_14openalex-snapshot
Unraveling the Origin of Substituents Effects in π-Stacking Interactions
inferred← citeshttps://doi.org/10.1007/978-3-319-53898-3_17openalex-snapshot
Bridging Structure and Real-Space Topology: Understanding Complex Molecules and Solid-State Materials
inferred← citeshttps://doi.org/10.1007/978-94-017-9257-8_6openalex-snapshot
Quantum Chemical Approaches in Modeling the Structure of DNA Quadruplexes and Their Interaction with Metal Ions and Small Molecules
inferred← citeshttps://doi.org/10.1007/s00214-014-1577-3openalex-snapshot
Computational study of the thermodynamic stabilities of hydrogen-bonded complexes in solution
inferred← citeshttps://doi.org/10.1007/s00214-014-1590-6openalex-snapshot
AMOEBA force field parameterization of the azabenzenes
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/s00214-025-03258-6openalex-snapshot
The photophysics of $$^{\textrm{tzSe}}$$A: a sulfur-to-selenium isothiazolo-adenosine ($$^{\textrm{tz}}$$A) nucleobase analogue
inferred← citeshttps://doi.org/10.1007/s00706-016-1869-5openalex-snapshot
Dissecting the role of dispersion on the quantum topology phase diagram of monosaccharide isomers
inferred← citeshttps://doi.org/10.1007/s00894-012-1579-9openalex-snapshot
Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction
inferred← citeshttps://doi.org/10.1007/s00894-013-1912-yopenalex-snapshot
Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study
inferred← citeshttps://doi.org/10.1007/s00894-014-2203-yopenalex-snapshot
CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions
inferred← citeshttps://doi.org/10.1007/s00894-015-2681-6openalex-snapshot
A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions
inferred← citeshttps://doi.org/10.1007/s00894-020-04501-6openalex-snapshot
Do weak interactions affect the biological behavior of DNA? A DFT study of CpG island–like chains
inferred← citeshttps://doi.org/10.1007/s10822-025-00630-3openalex-snapshot
Mechanistic insights into PROTAC-mediated degradation through an integrated framework of molecular dynamics, free energy landscapes, and quantum mechanics: A case study on kinase degraders
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/s11224-019-01320-1openalex-snapshot
Quantum chemical study of the nature of interactions between the boraphosphinine and alumaphosphinine with some of the mono- and divalent cations: cation–π or cation–lone pair?
inferred← citeshttps://doi.org/10.1007/s11224-022-02053-4openalex-snapshot
Structures of the (Imidazole)nH+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations
inferred← citeshttps://doi.org/10.1007/s11696-024-03881-wopenalex-snapshot
π-Hole interactions of group III-VIII elements-bearing dimers and trimers: a comprehensive ab initio study
inferred← citeshttps://doi.org/10.1007/s11837-021-04662-6openalex-snapshot
Differences in Interactions Within Viral Replication Complexes of SARS-CoV-2 (COVID-19) and SARS-CoV Coronaviruses Control RNA Replication Ability
inferred← citeshttps://doi.org/10.1007/s12039-016-1176-zopenalex-snapshot
Understanding the effect of substitution on the formation of S. . .F chalcogen bond
inferred← citeshttps://doi.org/10.1007/s13765-018-0348-6openalex-snapshot
An in-depth study on noncovalent stacking interactions between DNA bases and aromatic drug fragments using DFT method and AIM analysis: conformers, binding energies, and charge transfer
inferred← citeshttps://doi.org/10.1007/s44371-025-00296-8openalex-snapshot
DFT and in silico study of printing ink toxicity on human health
inferred← citeshttps://doi.org/10.1016/b978-0-443-33403-0.00010-0openalex-snapshot
Exploring triel bonding interactions: from fundamentals to applications
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/j.arabjc.2021.103512openalex-snapshot
Why do ammonium salt/phenol-based deep eutectic solvents show low viscosity?
inferred← citeshttps://doi.org/10.1016/j.ccr.2025.217005openalex-snapshot
Molecular engineering of non-covalent interactions for controlled nanomaterial assembly: Chemical principles and materials design
inferred← citeshttps://doi.org/10.1016/j.chemphys.2013.02.025openalex-snapshot
Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl−(H2O)1–4
inferred← citeshttps://doi.org/10.1016/j.chemphys.2013.10.003openalex-snapshot
Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.chemphys.2023.112052openalex-snapshot
Design of two different functional molecular logic devices based on hybrid fluorescence resonanceelectron exchange energy transfer
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2022.128429openalex-snapshot
Concentration-dependent assembly of Bovine serum albumin molecules in the doxorubicin loading process: Molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.10.026openalex-snapshot
Exploring lithium bonding interactions between noble-gas hydrides HXeY and LiX molecules (Y=H, CN, NC and X=H, CN, NC, OH, NH2, CH3): A theoretical study
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.10.010openalex-snapshot
Chemical structure and reactivity by means of quantum chemical topology analysis
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.03.031openalex-snapshot
Conformational structures and vibrational spectroscopic investigation of isolated dityrosine and tryptophan-tyrosine dipeptides: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.comptc.2019.112508openalex-snapshot
The dataset of covalent bond lengths resulting from the first-principle calculations
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113214openalex-snapshot
Unexpected favourable noncovalent interaction between chlorine oxyanions (ClO−; x = 1–4) and benzene: Benchmarking DFT and SAPT methods with respect to CCSD(T)
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114603openalex-snapshot
Shedding light on the strength, nature, and cooperativity/anti-cooperativity between intermolecular H…N hydrogen and Cl…C halogen bonds in the competitive binary and ternary complexes
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.09.064openalex-snapshot
Systematic testing of Gaussian and complete basis set methods with dispersion corrections for environmentally relevant clusters
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.04.036openalex-snapshot
The origin and magnitude of intramolecular quasi-cyclic S⋯O and S⋯S interactions revisited: A computational study
inferred← citeshttps://doi.org/10.1016/j.cplett.2018.02.034openalex-snapshot
Analysis of polarization in hydrogen bonded complexes: An asymptotic projection approach
inferred← citeshttps://doi.org/10.1016/j.cplett.2025.141874openalex-snapshot
Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark
inferred← citeshttps://doi.org/10.1016/j.heliyon.2022.e11408openalex-snapshot
An account of noncovalent interactions in homoleptic palladium(II) and platinum(II) complexes within the DFT framework: A correlation between geometries, energy components of symmetry-adapted perturbation theory and NCI descriptors
inferred← citeshttps://doi.org/10.1016/j.imu.2023.101254openalex-snapshot
Spectrochemical, biological, and toxicological studies of DDT, DDD, and DDE: An in-silico approach
inferred← citeshttps://doi.org/10.1016/j.jconrel.2025.113984openalex-snapshot
In situ antigen-capture strategies for enhancing dendritic cell-mediated anti-tumor immunity
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.08.010openalex-snapshot
Mutagenicity of heteroaromatic amines: Computational study on the influence of methyl substituents
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.05.006openalex-snapshot
Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative energies of water 20-mers
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.107835openalex-snapshot
Research of weak interaction between water and different monolayer graphene systems
inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129789openalex-snapshot
Hydrogen bond in deep eutectic solvents: a theoretical study of dicarboxylic acids and quaternary ammonium salts
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.04.085openalex-snapshot
Establishment of the structural and enhanced physicochemical properties of the cocrystal-2-benzyl amino pyridine with oxalic acid
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.02.023openalex-snapshot
The estimation of H-bond and metal ion-ligand interaction energies in the G-Quadruplex ⋯ Mn+ complexes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134387openalex-snapshot
Unraveling the impact of hydrogen bonding and C‒H…π(CN) interactions in crystal engineering of cyclic aminobenzonitriles: A combined X-ray crystallographic and computational investigation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138283openalex-snapshot
Proximity effects: Structural implications and quantum-chemical description. Review
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140303openalex-snapshot
Synthesis, structure and non-covalent interactions of trans-[2-(HCF2(CF2)3CH2OCH2)2-py-PdCl2] complex: Rare C−F⋯F−C halogen bonds and blue-shifting C−H⋯X hydrogen bonds
inferred← citeshttps://doi.org/10.1016/j.rechem.2026.103299openalex-snapshot
Unravelling the study of non-covalent interaction of cIMP with the stimulator of Interferon Genes (STING) protein
inferred← citeshttps://doi.org/10.1016/j.sajb.2023.11.045openalex-snapshot
Evaluation of the antioxidant, thrombolytic, and antimicrobial effects of Corchorus aestuans L. leaf extracts: an in-vitro and in-silico study
inferred← citeshttps://doi.org/10.1016/j.seppur.2026.138230openalex-snapshot
Ultrahigh selectivity removal of trace amounts of thorium from acidic rare earth wastewater using a hydrophobic deep eutectic solvent
inferred← citeshttps://doi.org/10.1016/j.tetlet.2013.04.083openalex-snapshot
Perfluorophenylcalix[4]arenes: prospective hosts for nucleophilic guests. Synthesis, structure and quantum chemical calculations
inferred← citeshttps://doi.org/10.1021/acs.biomac.9b00416openalex-snapshot
Inducing Differential Self-Assembling Behavior in Ultrashort Peptide Hydrogelators Using Simple Metal Salts
inferred← citeshttps://doi.org/10.1021/acs.cgd.0c01479openalex-snapshot
Intermolecular Interactions between Thiocyanato Ligands in Metal Complexes
inferred← citeshttps://doi.org/10.1021/acs.cgd.1c00097openalex-snapshot
Cooperative Effects between Hydrogen Bonds and C═O···S Interactions in the Crystal Structures of Sulfoxides
inferred← citeshttps://doi.org/10.1021/acs.cgd.5c00238openalex-snapshot
When CuCl 4 2– and CuBr 4 2– Form Anion···Anion Networks Assembled via Cu···Cl/Br Regium Bonds
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00846openalex-snapshot
Recognition in the Domain of Molecular Chirality: From Noncovalent Interactions to Separation of Enantiomers
inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00215openalex-snapshot
Probing and Manipulating Noncovalent Interactions in Functional Polymeric Systems
inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00869openalex-snapshot
Controlling Stereoselectivity with Noncovalent Interactions in Chiral Phosphoric Acid Organocatalysis
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00577openalex-snapshot
Noncovalent Interactions by Quantum Monte Carlo
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00584openalex-snapshot
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00007openalex-snapshot
Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c00353openalex-snapshot
Investigation of the Nature of Intermolecular Interactions in Tetra(thiocyanato)corrolato-Ag(III) Complexes: Agostic or Hydrogen Bonded?
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c02561openalex-snapshot
Unveiling Multilayered Metal Cation−π(Arene) Interactions in a Structurally Engineered Silver(III)-Corrole: Insights from Terahertz Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b00392openalex-snapshot
Intermolecular Carbonyl···Carbonyl Interactions in Transition-Metal Complexes
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00271openalex-snapshot
The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00869openalex-snapshot
junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes
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.2c00902openalex-snapshot
Dispersion Energy from the Time-Independent Coupled-Cluster Polarization Propagator
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.5b01105openalex-snapshot
Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P 2 ) 2 and (PCCP) 2 with CCSD(T) Optimizations and Vibrational Frequencies
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01621openalex-snapshot
Non-covalent Interactions at the QM–MM Interface in the Semiempirical and Density Functional Limit
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00155openalex-snapshot
Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00523openalex-snapshot
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00936openalex-snapshot
Improved Polarizable Dipole–Dipole Interaction Model for Hydrogen Bonding, Stacking, T-Shaped, and X–H···π Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01008openalex-snapshot
Structural Distortions Accompanying Noncovalent Interactions: Methane–Water, the Simplest C–H Hydrogen Bond
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01233openalex-snapshot
DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn–Sham Response Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00615openalex-snapshot
A Linear-Scaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01037openalex-snapshot
Extension of the “Cheap” Composite Approach to Noncovalent Interactions: The jun-ChS Scheme
inferred← citeshttps://doi.org/10.1021/acs.joc.1c00921openalex-snapshot
Arene-Perfluoroarene Interactions in Solution
inferred← citeshttps://doi.org/10.1021/acs.joc.2c00350openalex-snapshot
Probing Noncovalent Interactions in [3,3]Metaparacyclophanes
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c10814openalex-snapshot
Experimental and Theoretical Studies of Dimers Stabilized by Two Chalcogen Bonds in the Presence of a N···N Pnicogen Bond
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c00787openalex-snapshot
A Metastable Ketenyl Radical–Water Complex from UV Photolysis of the Carboxymethyl Radical
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c04689openalex-snapshot
Advancing Non-Atom-Centered Basis Methods for More Accurate Interaction Energies: Benchmarks and Large-Scale Applications
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c08102openalex-snapshot
Interplay of Tetrel, Hydrogen, and Halogen Bonds in F 3 GeOCl and HCN Complexes: A Comprehensive Theoretical Study of Dimers, Trimers, and Tetramers
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b09080openalex-snapshot
Generalized Intermolecular Interaction Tensor Applied to Long-Range Interactions in Hydrogen and Coinage Metal (Cu, Ag, and Au) Clusters
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02316openalex-snapshot
Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in Molpro
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b09395openalex-snapshot
Halogen−π Interactions between Benzene and X2/CX4(X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T)
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b10958openalex-snapshot
The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of ( n –1)d Subvalence Correlation
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b11628openalex-snapshot
Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b04451openalex-snapshot
Benchmarking of the R–7 Anisotropic Dispersion Energy Term on the S22 Dimer Test Set
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b04072openalex-snapshot
Quantum Monte Carlo Study of the Water Dimer Binding Energy and Halogen−π Interactions
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b10357openalex-snapshot
Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I)
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c05463openalex-snapshot
Theoretical Investigation of the 4,5-Dibromorodamine Methyl Ester (TH9402) Photosensitizer Used in Photodynamic Therapy: Photophysics, Reactions in the Excited State, and Interactions with DNA
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c03152openalex-snapshot
Study of Non-Covalent Interactions Present in the Tapinarof–Ethanol System with Special Emphasis on Hydrogen-Bonding Interactions
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b03293openalex-snapshot
What Sustains the Unnatural Base Pairs (UBPs) with No Hydrogen Bonds
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b08139openalex-snapshot
Stability and Characteristics of the Halogen Bonding Interaction in an Anion–Anion Complex: A Computational Chemistry Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b08684openalex-snapshot
Exploring the Role of Substitution on the Formation of Se···O/N Noncovalent Bonds
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b01629openalex-snapshot
Structural Stability in Dimer and Tetramer Clusters of l -Alanine in the Gas Phase and the Feasibility of Peptide Bond Formation
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b04939openalex-snapshot
Adsorption of Carbon Tetrahalides on Coronene and Graphene
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c01157openalex-snapshot
Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c01568openalex-snapshot
Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c01832openalex-snapshot
Regularized and Opposite Spin-Scaled Functionals from Møller–Plesset Adiabatic Connection─Higher Accuracy at Lower Cost
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c02576openalex-snapshot
Why Nondynamic Correlation Matters for ππ Stacking? Lessons from the Benzene Dimer
inferred← citeshttps://doi.org/10.1021/acsami.5c19362openalex-snapshot
Quantifying Metal–Organic Framework (MOF)-Polymer Adsorption Using Single-Particle Langmuir Isotherm Testing (SPLIT)
inferred← citeshttps://doi.org/10.1021/acsomega.2c05023openalex-snapshot
Interactions between Paracetamol and Formaldehyde: Theoretical Investigation and Topological Analysis
inferred← citeshttps://doi.org/10.1021/acsomega.3c08178openalex-snapshot
σ‑Hole Site-Based Interactions within Hypervalent Pnicogen, Halogen, and Aerogen-Bearing Molecules with Lewis Bases: A Comparative Study
inferred← citeshttps://doi.org/10.1021/acsomega.5c08861openalex-snapshot
Quantum Biochemistry Insights into Ligand Recognition at the a 1A -Adrenoceptor
inferred← citeshttps://doi.org/10.1021/ar200255popenalex-snapshot
Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies
inferred← citeshttps://doi.org/10.1021/ar3000844openalex-snapshot
Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems
inferred← citeshttps://doi.org/10.1021/bi501157vopenalex-snapshot
Insights into the Structure of Intrastrand Cross-Link DNA Lesion-Containing Oligonucleotides: G[8–5m]T and G[8–5]C from Molecular Dynamics Simulations
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/ci400539qopenalex-snapshot
Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development
inferred← citeshttps://doi.org/10.1021/ct2002946openalex-snapshot
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
inferred← citeshttps://doi.org/10.1021/ct3002305openalex-snapshot
A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides
inferred← citeshttps://doi.org/10.1021/ct400070jopenalex-snapshot
Understanding the Nature of the CH···HC Interactions in Alkanes
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/ct500026vopenalex-snapshot
How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?
inferred← citeshttps://doi.org/10.1021/ct5000499openalex-snapshot
Nature Utilizes Unusual High London Dispersion Interactions for Compact Membranes Composed of Molecular Ladders
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/jacs.0c10339openalex-snapshot
Viologen Tweezers to Probe the Force of Individual Donor–Acceptor π-Interactions
inferred← citeshttps://doi.org/10.1021/jacs.8b13211openalex-snapshot
Elucidation of HEPES Affinity to and Structure on Gold Nanostars
inferred← citeshttps://doi.org/10.1021/jp211997bopenalex-snapshot
Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/jp300255hopenalex-snapshot
Mechanism of H2O2 Decomposition on Transition Metal Oxide Surfaces
inferred← citeshttps://doi.org/10.1021/jp302271yopenalex-snapshot
A Computational Study of Anion-Modulated Cation−π Interactions
inferred← citeshttps://doi.org/10.1021/jp400051bopenalex-snapshot
Nature of Noncovalent Interactions in Catenane Supramolecular Complexes: Calibrating the MM3 Force Field with ab Initio, DFT, and SAPT Methods
inferred← citeshttps://doi.org/10.1021/jp408027jopenalex-snapshot
Examination of Tyrosine/Adenine Stacking Interactions in Protein Complexes
inferred← citeshttps://doi.org/10.1021/jp411616bopenalex-snapshot
Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3
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/jp502648eopenalex-snapshot
Why Is the L-Shaped Structure of X2···X2 (X = F, Cl, Br, I) Complexes More Stable Than Other Structures?
inferred← citeshttps://doi.org/10.1021/jp505023gopenalex-snapshot
Dispersion Interactions in Small Zinc, Cadmium, and Mercury Clusters
inferred← citeshttps://doi.org/10.1021/jp5061107openalex-snapshot
Substituted Corannulenes and Sumanenes as Fullerene Receptors. A Dispersion-Corrected Density Functional Theory Study
inferred← citeshttps://doi.org/10.1021/jz300559wopenalex-snapshot
Biocompatible Xanthine-Quadruplex Scaffold for Ion-Transporting DNA Channels
inferred← citeshttps://doi.org/10.1038/s41598-025-19843-5openalex-snapshot
Unveiling the phenylalanine coaggregation mechanism for a deep understanding of phenylketonuria disease
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