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Symmetry‐adapted perturbation theory of intermolecular forces

https://doi.org/10.1002/wcms.86
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Degenerate symmetry‐adapted perturbation theory. Convergence properties of perturbation expansions for excited states of H2+ ion
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A simple but reliable method for the prediction of intermolecular potentials
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Helium dimer potential from symmetry-adapted perturbation theory
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Electrostatic interaction energies with overlap effects from a localized approach
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First-order intermolecular interaction energies from Kohn–Sham orbitals
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Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theory
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A fifth-order perturbation comparison of electron correlation theories
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Symmetry-adapted perturbation theory with regularized Coulomb potential
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State of the Art in Counterpoise Theory
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Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
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Theoretical studies of van der Waals molecules and intermolecular forces
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Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60
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Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation
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Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
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Helium Dimer Interaction Energies from Gaussian Geminal and Orbital Calculations
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Ab Initio Interaction Potentials for Simulations of Dimethylnitramine Solutions in Supercritical Carbon Dioxide with Cosolvents
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Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects
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Cryptic crystallography
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Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory
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Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants
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An accurate analytic representation of the water pair potential
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Crystal structure prediction for cyclotrimethylene trinitramine (RDX) from first principles
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Vibration–rotation-tunneling states of the benzene dimer: an ab initio study
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Complete ab initio three-body nonadditive potential in Monte Carlo simulations of vapor–liquid equilibria and pure phases of argon
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Unified treatment of chemical and van der Waals forces via symmetry-adapted perturbation expansion
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Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
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Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers
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Third-order interactions in symmetry-adapted perturbation theory
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Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers
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Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data
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Frozen core and effective core potentials in symmetry-adapted perturbation theory
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Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory
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Electrostatic interactions between molecules from relaxed one-electron density matrices of the coupled cluster singles and doubles model
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London Dispersion in Molecular Chemistry—Reconsidering Steric Effects
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Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents
inferred← citeshttps://doi.org/10.1002/anie.201905439openalex-snapshot
A Universal Quantitative Descriptor of the Dispersion Interaction Potential
inferred← citeshttps://doi.org/10.1002/anie.202204393openalex-snapshot
London Dispersion Favors Sterically Hindered Diarylthiourea Conformers in Solution
inferred← citeshttps://doi.org/10.1002/anie.202316364openalex-snapshot
Advances and Prospects in Understanding London Dispersion Interactions in Molecular Chemistry
inferred← citeshttps://doi.org/10.1002/anie.202408622openalex-snapshot
Structural and Electronic Evolution of Ethanolamine upon Microhydration: Insights from Hyperfine Resolved Rotational Spectroscopy
inferred← citeshttps://doi.org/10.1002/anie.202513517openalex-snapshot
CO2 Versus CH4 Aggregation on Trifluorobenzene: Molecular Level Characterization via Rotational Spectroscopy
inferred← citeshttps://doi.org/10.1002/asia.201500785openalex-snapshot
Is Aerogen–π Interaction Capable of Initiating the Noncovalent Chemistry of Group 18?
inferred← citeshttps://doi.org/10.1002/asia.202201248openalex-snapshot
Boat and Chair Shaped Hexahalogen Synthons
inferred← citeshttps://doi.org/10.1002/asia.202201279openalex-snapshot
Iodine‐Catalyzed Claisen‐Rearrangements of Allyl Aryl Ethers and Subsequent Iodocyclizations
inferred← citeshttps://doi.org/10.1002/bkcs.11497openalex-snapshot
A Density Functional Theory Study of an Exciplex: Pyridine and Benzene
inferred← citeshttps://doi.org/10.1002/cctc.202100342openalex-snapshot
Iodine‐Catalyzed Diels‐Alder Reactions
inferred← citeshttps://doi.org/10.1002/chem.201402611openalex-snapshot
Computational Study of van der Waals Complexes between Borylenes and Hydrocarbons
inferred← citeshttps://doi.org/10.1002/chem.201504210openalex-snapshot
Enhanced Aerogen–π Interaction by a Cation–π Force
inferred← citeshttps://doi.org/10.1002/chem.201701031openalex-snapshot
The Surprising Importance of Peptide Bond Contacts in Drug–Protein Interactions
inferred← citeshttps://doi.org/10.1002/chem.201801758openalex-snapshot
High‐Level Ab Initio Calculations of Intermolecular Interactions: Heavy Main‐Group Element π‐Interactions
inferred← citeshttps://doi.org/10.1002/chem.201802657openalex-snapshot
Anion‐Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter
inferred← citeshttps://doi.org/10.1002/chem.201804160openalex-snapshot
On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds
inferred← citeshttps://doi.org/10.1002/chem.201804620openalex-snapshot
Deciphering the Multifarious Charge‐Transport Behaviour of Crystalline Propeller‐Shaped Triphenylamine Analogues
inferred← citeshttps://doi.org/10.1002/chem.201806068openalex-snapshot
Understanding the Reactivity and Selectivity of Fluxional Chiral DMAP‐Catalyzed Kinetic Resolutions of Axially Chiral Biaryls
inferred← citeshttps://doi.org/10.1002/chem.202003945openalex-snapshot
Halogen‐Bonded BODIPY Frameworks with Tunable Optical Features**
inferred← citeshttps://doi.org/10.1002/chem.202102271openalex-snapshot
Hexaphenylditetrels – When Longer Bonds Provide Higher Stability
inferred← citeshttps://doi.org/10.1002/chem.202102284openalex-snapshot
Hydrogen and Halogen Bonding in Homogeneous External Electric Fields: Modulating the Bond Strengths
inferred← citeshttps://doi.org/10.1002/chem.202203188openalex-snapshot
Hierarchically Organized Cocrystal of Tetra‐Anionic Porphyrin and Di‐Cationic Viologen: Ion Conformations, Supramolecule Interactions, and Porphyrin Arrays
inferred← citeshttps://doi.org/10.1002/chem.202500635openalex-snapshot
Unlocking the Room Temperature Phosphorescence through Halogen Engineering in Carbazole Dimer
inferred← citeshttps://doi.org/10.1002/chem.202503052openalex-snapshot
Modulating Supramolecular Topology via Hydrogen Bonding in a Eumelanin Monomer
inferred← citeshttps://doi.org/10.1002/chem.71126openalex-snapshot
Assessing Benzene Dimer Interactions in Solution With a Molecular Balance
inferred← citeshttps://doi.org/10.1002/cnma.202200405openalex-snapshot
How External Electric Field Modulates the Rotation Energy Profiles of Dipolar Dopants Inside C70: A Theoretical Interpretation with Electrostatic Shielding Effect Incorporated
inferred← citeshttps://doi.org/10.1002/cphc.201600343openalex-snapshot
Spectroscopic and Ab Initio Investigation of C−H⋅⋅⋅N Hydrogen‐Bonded Complexes of Fluorophenylacetylenes: Frequency Shifts and Correlations
inferred← citeshttps://doi.org/10.1002/cphc.201600942openalex-snapshot
On the Stability of Cyclophane Derivates Using a Molecular Fragmentation Method
inferred← citeshttps://doi.org/10.1002/cphc.201700637openalex-snapshot
On Atoms‐in‐Molecules Energies from Kohn–Sham Calculations
inferred← citeshttps://doi.org/10.1002/cphc.201700722openalex-snapshot
The Structure of Diphenyl Ether–Methanol in the Electronically Excited and Ionic Ground States: A Combined IR/UV Spectroscopic and Theoretical Study
inferred← citeshttps://doi.org/10.1002/cphc.202001053openalex-snapshot
Experimental Quantum Chemistry: A Hammett‐inspired Fingerprinting of Substituent Effects
inferred← citeshttps://doi.org/10.1002/cphc.202200001openalex-snapshot
An Unprecedented Interconversion Between Non‐covalent and Covalent Interactions Driven by Halogen Bonding
inferred← citeshttps://doi.org/10.1002/cphc.202200883openalex-snapshot
Aryl Boronic Acids in Columnar Stacked Co‐crystalline Materials: Key‐Factors Governing the Assembly with Quinones
inferred← citeshttps://doi.org/10.1002/cphc.202300329openalex-snapshot
On the Role of Charge Transfer in Many‐Body Non‐Covalent Interactions**
inferred← citeshttps://doi.org/10.1002/cphc.202300413openalex-snapshot
Unveiling the Noncovalent Interaction of Thiazol‐2‐ylidene and Its Derivatives as N‐heterocyclic Carbene with Different Proton Donor Molecules
inferred← citeshttps://doi.org/10.1002/cphc.202400163openalex-snapshot
Determining the Factors Accounting for Reaction Selectivity: A Relative Energy Gradient – Interacting Quantum Atoms and Natural Bonding Orbitals Study
inferred← citeshttps://doi.org/10.1002/cphc.202400372openalex-snapshot
Quantum Effects Explain the Twist Angle in the Helical Structure of DNA
inferred← citeshttps://doi.org/10.1002/cphc.202400608openalex-snapshot
Beryllium as a Base: Complexes of Be(CO)3 with HX (X=F, Cl, Br, CN, NC, CCH, OH)
inferred← citeshttps://doi.org/10.1002/cphc.202400784openalex-snapshot
Assessment of Charge Transfer Energies of Noncovalently Bounded Ar‐TCNE Complexes Using Range‐Separated Density Functionals and Double‐hybrid Density Functionals
inferred← citeshttps://doi.org/10.1002/cphc.202400887openalex-snapshot
What is the Exchange Repulsion Energy? Insight by Partitioning into Physically Meaningful Contributions
inferred← citeshttps://doi.org/10.1002/cphc.202400912openalex-snapshot
Intermolecular Interaction, Electronic Structure and Aromaticity of Possible Dimers of Cyclo[18]Carbon (C18)
inferred← citeshttps://doi.org/10.1002/cphc.70409openalex-snapshot
Anionic Effects on Lithium‐Ion Transport in Highly Concentrated Lithium Salt/Propylene Carbonate Solutions
inferred← citeshttps://doi.org/10.1002/cplu.202000789openalex-snapshot
Theoretical and Experimental Insights into the Self‐Assembly and Ion Response Mechanisms of Tripodal Quinolinamido‐Based Supramolecular Organogels
inferred← citeshttps://doi.org/10.1002/cplu.202100518openalex-snapshot
Deciphering the Role of Noncovalent Interactions in the Conformations of Dibenzo‐1,5‐dichalcogenocines
inferred← citeshttps://doi.org/10.1002/cplu.202300397openalex-snapshot
Design and Synthesis of Energetic Melt‐Castable Materials by Substituent‐Specific Modification
inferred← citeshttps://doi.org/10.1002/cplu.202500486openalex-snapshot
In Silico Study of the π–π Stacking Interactions in Borazine–Borazine, Boroxine–Boroxine, Borazine–Boroxine Complexes and Their Substituted Derivatives
inferred← citeshttps://doi.org/10.1002/ijch.201900114openalex-snapshot
Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT
inferred← citeshttps://doi.org/10.1002/ijch.202100111openalex-snapshot
Electron Correlation: Nature's Weird and Wonderful Chemical Glue
inferred← citeshttps://doi.org/10.1002/ijch.202200002openalex-snapshot
Computational Chemistry as a Conceptual Game Changer: Understanding the Role of London Dispersion in Hexaphenylethane Derivatives (Gomberg Systems)
inferred← citeshttps://doi.org/10.1002/jcc.23798openalex-snapshot
Assessment of hydrophobic interactions and their contributions through the analysis of the methane dimer
inferred← citeshttps://doi.org/10.1002/jcc.23827openalex-snapshot
Energy decomposition analysis of cation–π, metal ion–lone pair, hydrogen bonded, charge‐assisted hydrogen bonded, and π–π interactions
inferred← citeshttps://doi.org/10.1002/jcc.24908openalex-snapshot
Intramolecular interactions in sterically crowded hydrocarbon molecules
inferred← citeshttps://doi.org/10.1002/jcc.25084openalex-snapshot
Dissecting the concave–convex π‐π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion‐corrected methods
inferred← citeshttps://doi.org/10.1002/jcc.25209openalex-snapshot
Dispersion interactions between neighboring Bi atoms in (BiH3)2 and Te(BiR2)2
inferred← citeshttps://doi.org/10.1002/jcc.26003openalex-snapshot
Nine questions on energy decomposition analysis
inferred← citeshttps://doi.org/10.1002/jcc.26700openalex-snapshot
SEQCROW : A ChimeraX bundle to facilitate quantum chemical applications to complex molecular systems
inferred← citeshttps://doi.org/10.1002/jcc.26741openalex-snapshot
Tuning the metal–ligand bond in theσ‐complexes of stannylenes and azabenzenes
inferred← citeshttps://doi.org/10.1002/jcc.26765openalex-snapshot
XEDA , a fast and multipurpose energy decomposition analysis program
inferred← citeshttps://doi.org/10.1002/jcc.26866openalex-snapshot
Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N‐heterocycles
inferred← citeshttps://doi.org/10.1002/jcc.27386openalex-snapshot
An efficient method by combining different basis sets and SAPT levels
inferred← citeshttps://doi.org/10.1002/macp.202300156openalex-snapshot
The Effect of Intermolecular Interactions between Aromatic Ring‐Containing Insulators and Semiconductors in Pentacene Thin‐Film Transistors
inferred← citeshttps://doi.org/10.1002/macp.70290openalex-snapshot
Dispersion‐Dominated Noncovalent Stabilization with Weak Polarization‐Assisted O···H Contacts in the PMMA‐PS Polymer Framework
inferred← citeshttps://doi.org/10.1002/poc.4578openalex-snapshot
Cooperativity and topological hydrogen bonding in aromatic diol complexes
inferred← citeshttps://doi.org/10.1002/poc.70025openalex-snapshot
Functionalization of Graphene Flake Surfaces With p‐Substituted Phenyl Radicals: Estimation of Activation Energies From Hammett Substituent Constants
inferred← citeshttps://doi.org/10.1002/psc.3526openalex-snapshot
Theoretical study to gain fundamental insight into reaction mechanism of N–S acyl transfer of N‐sulfanylethylanilide‐based protein labeling reagent on protein surface
inferred← citeshttps://doi.org/10.1002/qua.25109openalex-snapshot
Functional molecules and materials by π‐Interaction based quantum theoretical design
inferred← citeshttps://doi.org/10.1002/qua.25229openalex-snapshot
How different is pyrimidine as a core component of DNA base from its diazine isomers: A DFT study?
inferred← citeshttps://doi.org/10.1002/qua.25443openalex-snapshot
Theoretical study on the interactions of halogen‐bonds and pnicogen‐bonds in phosphine derivatives with Br2, BrCl, and BrF
inferred← citeshttps://doi.org/10.1002/qua.25511openalex-snapshot
Halogen bonding between substituted chlorobenzene and trimethylamine: Decisive role of σ–hole and CCl bond breaking energy
inferred← citeshttps://doi.org/10.1002/qua.26243openalex-snapshot
Many‐body response of benzene at monolayer MoS 2 : Van der Waals interactions and spectral broadening
inferred← citeshttps://doi.org/10.1002/qua.26363openalex-snapshot
A theoretical study of carbazole dimers: Does carbazole form an excimer that undermines the performance of organic light emitting diodes?
inferred← citeshttps://doi.org/10.1002/qua.27466openalex-snapshot
Computational Study of Noncovalent Interactions on Addition of Small Molecule Units With Benzenoid Aromatic Rings
inferred← citeshttps://doi.org/10.1002/qua.70105openalex-snapshot
Stability Analysis of Pyridine Complexes with Homo‐ and Heterometallic (Cu, Ag, Au) Dimers: A Perspective From SAPT
inferred← citeshttps://doi.org/10.1002/qua.70143openalex-snapshot
A Rotationally Invariant Cartesian Ansatz for the Bond‐Order Charge‐Density Matrix Approach to Learning Potential Energy Surfaces
inferred← citeshttps://doi.org/10.1002/slct.201700671openalex-snapshot
σ‐σ, σ‐π, and π‐π Stacking Interactions between Six‐Membered Cyclic Systems. Dispersion Dominates and Electrostatics Commands
inferred← citeshttps://doi.org/10.1002/slct.202301858openalex-snapshot
Synthesis and Structural Analysis of N 3 ‐Methyluridine and 2’‐Alkoxy/Fluoro‐ N 3 ‐Methyluridine Nucleosides by Using NMR Spectroscopy, X‐Ray Crystallography, and Computational Methods
inferred← citeshttps://doi.org/10.1002/slct.202507130openalex-snapshot
DFT Investigations on Sc‐Catalyzed Regioselective Cyclization of Aldehyde Imines and Alkenes
inferred← citeshttps://doi.org/10.1002/smtd.70898openalex-snapshot
Unveiling Van Der Waals Forces and Associated Hamaker Constants Across the Nanomaterial Landscape With Advanced Atomic Force Microscopy
inferred← citeshttps://doi.org/10.1002/tcr.202400055openalex-snapshot
Chemistry of Cyclo[18]Carbon (C 18 ): A Review
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.1210openalex-snapshot
Correct electrostatic treatment of noncovalent interactions: the importance of polarization
inferred← citeshttps://doi.org/10.1002/wcms.1212openalex-snapshot
Multiresolution calculation of ionic liquids
inferred← citeshttps://doi.org/10.1002/wcms.1221openalex-snapshot
The activation strain model and molecular orbital theory
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.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.1460openalex-snapshot
Generalized Kohn‐Sham energy decomposition analysis and its applications
inferred← citeshttps://doi.org/10.1002/wcms.1574openalex-snapshot
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
inferred← citeshttps://doi.org/10.1002/wcms.1599openalex-snapshot
A journey toward the heaven of chemical fidelity of intermolecular force fields
inferred← citeshttps://doi.org/10.1002/zaac.202000038openalex-snapshot
The Activation Strain Model in the Light of Real Space Energy Partitions
inferred← citeshttps://doi.org/10.1007/430_2025_104openalex-snapshot
GKS-EDA Method for Intermolecular Interactions in Complex Systems
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/10.1007/978-3-319-14163-3_14openalex-snapshot
Unraveling the Origin of Substituents Effects in π-Stacking Interactions
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_44openalex-snapshot
Solvent Effects on Molecular Electric Properties
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_44-1openalex-snapshot
Solvent Effects on Molecular Electric Properties
inferred← citeshttps://doi.org/10.1007/s00214-012-1235-6openalex-snapshot
Intermolecular exchange-induction energies without overlap expansion
inferred← citeshttps://doi.org/10.1007/s00214-018-2357-2openalex-snapshot
Does the exchange–correlation kernel fxc have a very long-ranged dependence on the groundstate electron density?
inferred← citeshttps://doi.org/10.1007/s00214-019-2414-5openalex-snapshot
Evaluation of methods for obtaining dispersion energies used in density functional calculations of intermolecular interactions
inferred← citeshttps://doi.org/10.1007/s00214-020-02644-6openalex-snapshot
The formation of H···X hydrogen bond, C···X carbon-halide or Si···X tetrel bonds on the silylene-halogen dimers (X = F or Cl): intermolecular strength, molecular orbital interactions and prediction of covalency
inferred← citeshttps://doi.org/10.1007/s00894-012-1425-0openalex-snapshot
The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set
inferred← citeshttps://doi.org/10.1007/s00894-015-2616-2openalex-snapshot
The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H3SiH···XOH (X = F, Cl, and Br)
inferred← citeshttps://doi.org/10.1007/s00894-015-2866-zopenalex-snapshot
A theoretical investigation of the energetics and spectroscopic properties of the gas-phase linear proton-bound cation–molecule complexes, XCH+–N2 (X = O, S)
inferred← citeshttps://doi.org/10.1007/s00894-016-3053-6openalex-snapshot
Theoretical insight into the interaction between SnX2 (X = H, F, Cl, Br, I) and benzene
inferred← citeshttps://doi.org/10.1007/s00894-018-3882-6openalex-snapshot
Shedding light on the electronic structure of [Ru(η6-C16H16)(NH3)3]2+ complex: a computational insight
inferred← citeshttps://doi.org/10.1007/s00894-019-3938-2openalex-snapshot
Effect of external electric field on C–X ··· π halogen bonds
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/s00894-020-04456-8openalex-snapshot
Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride
inferred← citeshttps://doi.org/10.1007/s00894-020-04577-0openalex-snapshot
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions
inferred← citeshttps://doi.org/10.1007/s00894-020-4340-9openalex-snapshot
Assessment of SAPT(DFT) with meta-GGA functionals
inferred← citeshttps://doi.org/10.1007/s00894-021-04860-8openalex-snapshot
Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach
inferred← citeshttps://doi.org/10.1007/s00894-022-05159-yopenalex-snapshot
Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia
inferred← citeshttps://doi.org/10.1007/s00894-022-05189-6openalex-snapshot
The Importance of Electrostatics and Polarization for Noncovalent Interactions: Ionic Hydrogen Bonds vs Ionic Halogen Bonds
inferred← citeshttps://doi.org/10.1007/s00894-022-05190-zopenalex-snapshot
Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory
inferred← citeshttps://doi.org/10.1007/s00894-022-05415-1openalex-snapshot
The intermolecular interactions of ammonia with chlorine and bromine oxides: a theoretical study
inferred← citeshttps://doi.org/10.1007/s00894-024-06083-zopenalex-snapshot
Insight into the interaction between amino acids and SO2: Detailed bonding modes
inferred← citeshttps://doi.org/10.1007/s00894-025-06538-xopenalex-snapshot
Benchmarking CuₙO (n = 1, 2) complexes via ab initio methods: structural, electronic, and thermodynamic insights with biochemical relevance
inferred← citeshttps://doi.org/10.1007/s10973-022-11263-1openalex-snapshot
Relationship between crystal structure and thermal properties of polymorphic system methylethanolammonium 2-chloro-4-nitrobenzoate
inferred← citeshttps://doi.org/10.1007/s11224-017-0992-1openalex-snapshot
Theoretical study on coordination of methanol clusters to 3-methyl-4-pyrimidone
inferred← citeshttps://doi.org/10.1007/s12039-024-02337-8openalex-snapshot
Computational study on non-covalent interactions in benzene–X complexes (X = He, Ne and Ar)
inferred← citeshttps://doi.org/10.1007/s12039-025-02409-3openalex-snapshot
Electron affinity, vertical detachment energies of nitromethane–water complexes: Dispersion–corrected density functional investigation
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12485-0openalex-snapshot
π–π Interactions
inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00002-5openalex-snapshot
Physical Basis of Intermolecular 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/b978-0-12-823144-9.00059-5openalex-snapshot
Chalcogen bonding in supramolecular structures, anion recognition, and catalysis
inferred← citeshttps://doi.org/10.1016/b978-0-32-390865-8.00024-6openalex-snapshot
The atom and the bond
inferred← citeshttps://doi.org/10.1016/b978-0-32-390865-8.00034-9openalex-snapshot
Bibliography
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Real-space description of molecular processes in electronic excited states
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Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters
inferred← citeshttps://doi.org/10.1016/bs.aiq.2023.03.001openalex-snapshot
REG-MULTI: Lifting the veil on electrostatic interactions
inferred← citeshttps://doi.org/10.1016/bs.aiq.2023.03.007openalex-snapshot
How competitive are expansions in orbital products with explicitly correlated expansions for helium dimer?
inferred← citeshttps://doi.org/10.1016/bs.arcc.2017.06.004openalex-snapshot
Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance
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Density functional theory for van der Waals complexes: Size matters
inferred← citeshttps://doi.org/10.1016/j.carbon.2020.09.048openalex-snapshot
Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking
inferred← citeshttps://doi.org/10.1016/j.ccr.2023.215360openalex-snapshot
New insights on transition metal coordination compounds with biological active azole and nitroimidazole derivatives
inferred← citeshttps://doi.org/10.1016/j.ccr.2026.218364openalex-snapshot
Oxidation-state-to-coordination-number ratio as a unifying descriptor of hydrogen bonding in the second coordination sphere of metal complexes
inferred← citeshttps://doi.org/10.1016/j.cej.2024.158989openalex-snapshot
Mechanistic effects of surface functional groups on porous carbons for hydrogen purification: Multi-scale simulation perspective of competitive adsorption behavior
inferred← citeshttps://doi.org/10.1016/j.cej.2025.171713openalex-snapshot
Efficient absorption of COS and CS2 in methanol for yellow phosphorus tail gas purification: Thermodynamic, kinetic and molecular insights
inferred← citeshttps://doi.org/10.1016/j.ces.2025.121192openalex-snapshot
Structure design of photosensitive ionic liquid for CO2 capture
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2021.132430openalex-snapshot
Atomistic insights into heterogeneous reaction of formic acid on mineral oxide particles
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2022.136608openalex-snapshot
Modelling the octanol-air partition coefficient of aromatic pollutants based on the solvation free energy and the dimer effect
inferred← citeshttps://doi.org/10.1016/j.chemphys.2014.05.023openalex-snapshot
Accurate computations of the structures and binding energies of the imidazole ⋯ benzene and pyrrole ⋯ benzene complexes
inferred← citeshttps://doi.org/10.1016/j.chemphys.2016.09.030openalex-snapshot
Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems
inferred← citeshttps://doi.org/10.1016/j.chemphys.2020.110978openalex-snapshot
Theoretical analysis of the spodium bonds in HgCl2⋯L (L = ClR, SR2, and PR3) dimers
inferred← citeshttps://doi.org/10.1016/j.chemphys.2025.112968openalex-snapshot
Dimers involving methane: Strength, range, and nature of the intermolecular interaction and their thermodynamic stability in gas-phase
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2021.127064openalex-snapshot
Atomistic insights into heterogeneous reaction of hydrogen peroxide on alumina particles: Combining DFT calculation and ReaxFF molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.04.006openalex-snapshot
Characterizing the multiple non-covalent interactions in N, S-heterocycles–diiodine complexes with focus on halogen bonding
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.08.001openalex-snapshot
Quantum-chemical study on stacking interactions between bioactive polyphenols (trans-resveratrol, trans-piceatannol) and ribonucleosides. Insight into minimum energy geometries of π–π stacked systems
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.02.019openalex-snapshot
Intermolecular dispersion energies from coupled exact-exchange Kohn-Sham excitation energies and vectors
inferred← citeshttps://doi.org/10.1016/j.comptc.2020.112899openalex-snapshot
The interplay and the formation of σ-hole in the π···LiX and pseudo-π···LiX (X = F, Cl and CN) lithium bonds involving unsaturated and homocyclic hydrocarbons
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113221openalex-snapshot
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole
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.comptc.2024.114951openalex-snapshot
The non-covalent interaction between C3N and H2
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115282openalex-snapshot
Quantum chemistry and molecular dynamics study on the intermolecular interactions and stability of NL24 and MTNP complexes
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.04.025openalex-snapshot
Asymptotic dispersion energies from distributed polarizabilities
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.05.045openalex-snapshot
Transition from metal-ligand bonding to halogen bonding involving a metal as halogen acceptor a study of Cu, Ag, Au, Pt, and Hg complexes
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138533openalex-snapshot
Investigation of the assembly mechanism of N1, N4-di (pyridin-4-yl) terephthalamide with pillar[5]arene: Experiment and quantum chemical study
inferred← citeshttps://doi.org/10.1016/j.fluid.2021.113236openalex-snapshot
Cumene extraction separation from alkanes using DMSO: Influence of the alkane structure
inferred← citeshttps://doi.org/10.1016/j.fuel.2024.132134openalex-snapshot
Amide solvents for extraction and separation of 1-hexene from n-heptane: Effect of the amount of methyl groups
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.ijpharm.2025.126482openalex-snapshot
Combining crystal engineering and surface engineering to estimate the structure -functions relationship of Tafamidis solid state forms with the aid of machine learning
inferred← citeshttps://doi.org/10.1016/j.jclepro.2021.129711openalex-snapshot
Investigating the bio-rejuvenator effects on aged asphalt through exploring molecular evolution and chemical transformation of asphalt components during oxidative aging and regeneration
inferred← citeshttps://doi.org/10.1016/j.jclepro.2024.144119openalex-snapshot
Fulfilling the dual functionality for asphalt rejuvenator formulation: An experimental and computational exploration
inferred← citeshttps://doi.org/10.1016/j.jct.2021.106673openalex-snapshot
Extraction separation of aromatic homologues from n-decane using DMSO: Influence of the alky side chain length
inferred← citeshttps://doi.org/10.1016/j.jece.2026.121122openalex-snapshot
Rectisol purification of PH3, H2S, and CO2 from yellow phosphorus tail gas: Mechanistic insights and resource recovery
inferred← citeshttps://doi.org/10.1016/j.jmb.2020.01.041openalex-snapshot
Carbohydrate-Binding Capability and Functional Conformational Changes of AbnE, an Arabino-oligosaccharide Binding Protein
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.06.006openalex-snapshot
The effects of cation–π and anion–π interactions on halogen bonds in the [N⋯X⋯N]+ complexes: A comprehensive theoretical study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107658openalex-snapshot
High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study
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.jmgm.2021.108004openalex-snapshot
Density functional theory-based analyses on selective gas separation by β-PVDF-supported ionic liquid membranes
inferred← citeshttps://doi.org/10.1016/j.jms.2021.111477openalex-snapshot
Infrared predissociation spectroscopy of protonated methyl cyanide, CH3CNH+
inferred← citeshttps://doi.org/10.1016/j.mcat.2026.116036openalex-snapshot
Dispersion and steric effects govern regioselectivity in Ru-Catalyzed [3+2] Annulation of arylpyrazolidinones with 1,3-Diynes: A DFT study
inferred← citeshttps://doi.org/10.1016/j.memsci.2023.121467openalex-snapshot
“Nanomagnet-inspired” design on molecularly imprinted nanofiber membrane: Mechanisms for improved transport selectivity of sufficient specific sites
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.01.165openalex-snapshot
Investigation on the intermolecular interactions in aliphatic isocyanurate liquids: revealing the importance of dispersion
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113860openalex-snapshot
Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.115411openalex-snapshot
Characterizing the electronic structure of ionic liquid/benzene catalysts for the isobutane alkylation
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117097openalex-snapshot
Atomistic insights into uptake of hydrogen peroxide by TiO2 particles as a function of humidity
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124384openalex-snapshot
Solvent efficiency and role of dispersion and electrostatic forces for chiral discrimination of sulfur-containing amino acids by tetra-protonated CBPQT macrocycle
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