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Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
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Symmetry‐adapted perturbation theory of intermolecular forces
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Intermolecular exchange-induction energies without overlap expansion
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Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn−Sham Description of Monomers
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Interaction Energy Contributions of H-Bonded and Stacked Structures of the AT and GC DNA Base Pairs from the Combined Density Functional Theory and Intermolecular Perturbation Theory Approach
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Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach
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Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions
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Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions
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Breakdown of the Single-Exchange Approximation in Third-Order Symmetry-Adapted Perturbation Theory
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Competition between H···π and H···O Interactions in Furan Heterodimers
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The helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange–correlation potential
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Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants
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One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory
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Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers
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Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory
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Helium dimer potential from symmetry-adapted perturbation theory calculations using large Gaussian geminal and orbital basis sets
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Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes
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Exchange-correlation potential with correct asymptotic behavior
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Molecular interactions in electron-groups embedding generalized valence bond picture
inferred← citeshttps://doi.org/10.1007/s00214-020-2568-1openalex-snapshot
Investigation of the hydrogen, halogen and pnicogen dimers by means of molecular face calculated by ab initio method
inferred← citeshttps://doi.org/10.1007/s00894-018-3684-xopenalex-snapshot
On bond-critical points in QTAIM and weak interactions
inferred← citeshttps://doi.org/10.1007/s00894-019-4038-zopenalex-snapshot
The Feynman dispersion correction for MNDO extended to F, Cl, Br and I
inferred← citeshttps://doi.org/10.1007/s00894-020-4340-9openalex-snapshot
Assessment of SAPT(DFT) with meta-GGA functionals
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/s11224-026-02783-9openalex-snapshot
Decoding intermolecular interactions of 4-phenyl-5-(2-thienyl)-2,4-dihydro-3 H-1,2,4-triazole-3-thione: Insights from X-ray diffraction and energy decomposition analysis
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/b978-0-443-26596-9.00001-6openalex-snapshot
Symmetry-adapted perturbation theory
inferred← citeshttps://doi.org/10.1016/bs.aiq.2023.04.002openalex-snapshot
How to make symmetry-adapted perturbation theory more accurate?
inferred← citeshttps://doi.org/10.1016/bs.arcc.2017.06.004openalex-snapshot
Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance
inferred← citeshttps://doi.org/10.1016/bs.arcc.2024.03.001openalex-snapshot
Density functional theory for van der Waals complexes: Size matters
inferred← citeshttps://doi.org/10.1016/j.apsusc.2024.159727openalex-snapshot
CO2 selective adsorption over O2 on N−doped activated carbon: Experiment and quantum chemistry study
inferred← citeshttps://doi.org/10.1016/j.bbagen.2022.130111openalex-snapshot
Decomposition of the interaction energy of several flavonoids with Escherichia coli DNA Gyr using the SAPT (DFT) method: The relation between the interaction energy components, ligand structure, and biological activity
inferred← citeshttps://doi.org/10.1016/j.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.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.2021.113303openalex-snapshot
Symmetrized systematic molecular fragmentation model and its application for molecular properties
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113684openalex-snapshot
Electronic correlation contribution to the intermolecular interaction energy from symmetrized systematic molecular fragmentation model
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.saa.2026.128222openalex-snapshot
Structural diversity in nitrobenzene trimer anions: messenger-tagged infrared photodissociation spectroscopy and theoretical study
inferred← citeshttps://doi.org/10.1021/acs.accounts.1c00387openalex-snapshot
Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory
inferred← citeshttps://doi.org/10.1021/acs.accounts.4c00085openalex-snapshot
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies
inferred← citeshttps://doi.org/10.1021/acs.cgd.5c01780openalex-snapshot
1-Bromo-3-fluoro-5-methyl-2,4,6-trinitrobenzene: A High-Density and Highly Thermostable Energetic Melt-Castable Material
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b01654openalex-snapshot
Embedded and DFT Calculations on the Crystal Structures of Small Alkanes, Notably Propane
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.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00652openalex-snapshot
Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.7b00449openalex-snapshot
From Noncovalent Chalcogen–Chalcogen Interactions to Supramolecular Aggregates: Experiments and Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00681openalex-snapshot
How Much Dispersion Energy Is Included in the Multiconfigurational Interaction Energy?
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01337openalex-snapshot
Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00344openalex-snapshot
Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01302openalex-snapshot
Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00977openalex-snapshot
Unraveling Atomic Contributions to the London Dispersion Energy: Insights into Molecular Recognition and Reactivity
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01301openalex-snapshot
Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Moller–Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01512openalex-snapshot
Another Angle on Benchmarking Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01057openalex-snapshot
Toward a Physically Motivated Force Field: Hydrogen Bond Directionality from a Symmetry-Adapted Perturbation Theory Perspective
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.6b00764openalex-snapshot
Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00869openalex-snapshot
Accurate Intermolecular Potential for the C60 Dimer: The Performance of Different Levels of Quantum Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01198openalex-snapshot
Empirical D3 Dispersion as a Replacement for ab Initio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c01446openalex-snapshot
Comparing Symmetry-Adapted Perturbation Theory to Intermolecular Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01078openalex-snapshot
Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs Dispersion
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.8b00034openalex-snapshot
Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00058openalex-snapshot
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00470openalex-snapshot
Dispersion Energy of Symmetry-Adapted Perturbation Theory from the Explicitly Correlated F12 Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00527openalex-snapshot
A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01058openalex-snapshot
Second-Order Dispersion Energy Based on Multireference Description of Monomers
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00925openalex-snapshot
Second-Order Exchange-Dispersion Energy Based on a Multireference Description of Monomers
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01176openalex-snapshot
Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c05962openalex-snapshot
Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06465openalex-snapshot
Overcoming Artificial Multipoles in Intramolecular Symmetry-Adapted Perturbation Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c08061openalex-snapshot
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c06875openalex-snapshot
Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b04861openalex-snapshot
Challenging Dogmas: Hydrogen Bond Revisited
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c01551openalex-snapshot
Optimally Tuned Multiconfigurational Short-Range DFT for Linear Response Properties
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c02054openalex-snapshot
Mapping the Energy Flow of Cooperativity: Real-Space Energy Decomposition Analysis of the Three-Body Effect
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c08634openalex-snapshot
Intermolecular Forces in Bioactive Resveratrol Complexes with Alcohols: A Study of Stability and Electronic Structure
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b02337openalex-snapshot
Tipping the Scales: Spectroscopic Tools for Intermolecular Energy Balances
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b03679openalex-snapshot
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b01156openalex-snapshot
Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion
inferred← citeshttps://doi.org/10.1021/acsomega.8b01339openalex-snapshot
On the Nature of σ–σ, σ–π, and π–π Stacking in Extended Systems
inferred← citeshttps://doi.org/10.1021/acsphyschemau.5c00149openalex-snapshot
The Role of Charge Resonances in the Benzene Dimer
inferred← citeshttps://doi.org/10.1021/ct5010593openalex-snapshot
Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
inferred← citeshttps://doi.org/10.1021/jacs.5b05600openalex-snapshot
Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning
inferred← citeshttps://doi.org/10.1021/jacs.5c17420openalex-snapshot
Hydrogen-Bonding Chains Twist the Peptide Bond as Revealed by Rotational Spectroscopy in N -Ethylformamide–Water Complexes
inferred← citeshttps://doi.org/10.1021/jp501763bopenalex-snapshot
Phenyl- vs Cyclohexyl-Substitution in Methanol: Implications for the OH Conformation and for Dispersion-Affected Aggregation from Vibrational Spectra in Supersonic Jets
inferred← citeshttps://doi.org/10.1021/jp505023gopenalex-snapshot
Dispersion Interactions in Small Zinc, Cadmium, and Mercury Clusters
inferred← citeshttps://doi.org/10.1021/jp5058463openalex-snapshot
Interaction of Anions with Substituted Buckybowls. The Anion’s Nature and Solvent Effects
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/jp510622uopenalex-snapshot
Pair-Potential Approach to Accurate Dispersion Energies between Group 12 (Zn, Cd, Hg) Clusters
inferred← citeshttps://doi.org/10.1021/jz5021313openalex-snapshot
Low-Cost Quantum Chemical Methods for Noncovalent Interactions
inferred← citeshttps://doi.org/10.1039/c5cp06317eopenalex-snapshot
The van der Waals interactions in rare-gas dimers: the role of interparticle interactions
inferred← citeshttps://doi.org/10.1039/c5ob01108fopenalex-snapshot
On the interaction between the imidazolium cation and aromatic amino acids. A computational study
inferred← citeshttps://doi.org/10.1039/c6cp00688dopenalex-snapshot
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
inferred← citeshttps://doi.org/10.1039/c7cp01491kopenalex-snapshot
A theoretical study of complexes formed between cations and curved aromatic systems: electrostatics does not always control cation–π interaction
inferred← citeshttps://doi.org/10.1039/c7cp02967eopenalex-snapshot
Multi-spectroscopic and theoretical analyses on the diphenyl ether– tert -butyl alcohol complex in the electronic ground and electronically excited state
inferred← citeshttps://doi.org/10.1039/c7cp03665eopenalex-snapshot
A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics
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/c7dt02165hopenalex-snapshot
Synthesis, structure and dispersion interactions in bis(1,8-naphthalendiyl)distibine
inferred← citeshttps://doi.org/10.1039/c8cp03079kopenalex-snapshot
The coulombic σ-hole model describes bonding in CX 3 I⋯Y − complexes completely
inferred← citeshttps://doi.org/10.1039/c9ce00444kopenalex-snapshot
Structure–property relationships in aromatic thioethers featuring aggregation-induced emission: solid-state structures and theoretical analysis
inferred← citeshttps://doi.org/10.1039/c9cp03783gopenalex-snapshot
The chalcogen bond: can it be formed by oxygen?
inferred← citeshttps://doi.org/10.1039/c9cp04056kopenalex-snapshot
On the applicability of functional-group symmetry-adapted perturbation theory and other partitioning models for chiral recognition – the case of popular drug molecules interacting with chiral phases
inferred← citeshttps://doi.org/10.1039/d0cp01253jopenalex-snapshot
The relative position of π–π interacting rings notably changes the nature of the substituent effect
inferred← citeshttps://doi.org/10.1039/d0sc02667kopenalex-snapshot
Electrostatics does not dictate the slip-stacked arrangement of aromatic π–π interactions
inferred← citeshttps://doi.org/10.1039/d1ce01001hopenalex-snapshot
Dissecting the packing forces in mixed perfluorocarbon/aromatic co-crystals
inferred← citeshttps://doi.org/10.1039/d1cp01333eopenalex-snapshot
Benchmarking London dispersion corrected density functional theory for noncovalent ion–π interactions
inferred← citeshttps://doi.org/10.1039/d1nj02581copenalex-snapshot
On the role of steric and exchange–correlation effects in halogenated complexes
inferred← citeshttps://doi.org/10.1039/d2cp03938aopenalex-snapshot
S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods
inferred← citeshttps://doi.org/10.1039/d3cp04609eopenalex-snapshot
Energy landscape of perylenediimide chromophoric aggregates
inferred← citeshttps://doi.org/10.1039/d3cp05380fopenalex-snapshot
Insight into melting point differences of dinitroimidazoles and dinitropyrazoles from the perspective of intermolecular interactions
inferred← citeshttps://doi.org/10.1063/1.4862644openalex-snapshot
Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals
inferred← citeshttps://doi.org/10.1063/1.4893990openalex-snapshot
Intermolecular symmetry-adapted perturbation theory study of large organic complexes
inferred← citeshttps://doi.org/10.1063/1.4896608openalex-snapshot
Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
inferred← citeshttps://doi.org/10.1063/1.4907204openalex-snapshot
Does DFT-SAPT method provide spectroscopic accuracy?
inferred← citeshttps://doi.org/10.1063/1.4919943openalex-snapshot
A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems
inferred← citeshttps://doi.org/10.1063/1.4931809openalex-snapshot
Exchange splitting of the interaction energy and the multipole expansion of the wave function
inferred← citeshttps://doi.org/10.1063/1.4947236openalex-snapshot
Perspective: Polarizable continuum models for quantum-mechanical descriptions
inferred← citeshttps://doi.org/10.1063/1.4967424openalex-snapshot
Note: The performance of new density functionals for a recent blind test of non-covalent interactions
inferred← citeshttps://doi.org/10.1063/1.4986291openalex-snapshot
The nature of three-body interactions in DFT: Exchange and polarization effects
inferred← citeshttps://doi.org/10.1063/1.4991798openalex-snapshot
A general intermolecular force field based on tight-binding quantum chemical calculations
inferred← citeshttps://doi.org/10.1063/1.4997569openalex-snapshot
Benchmark CCSD-SAPT study of rare gas dimers with comparison to MP-SAPT and DFT-SAPT
inferred← citeshttps://doi.org/10.1063/1.5007929openalex-snapshot
Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe–Salpeter equation
inferred← citeshttps://doi.org/10.1063/1.5009011openalex-snapshot
The furan microsolvation blind challenge for quantum chemical methods: First steps
inferred← citeshttps://doi.org/10.1063/1.5017510openalex-snapshot
Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals
inferred← citeshttps://doi.org/10.1063/1.5053802openalex-snapshot
Theoretical study of the complexes of dichlorobenzene isomers with argon. II. SAPT analysis of the intermolecular interaction
inferred← citeshttps://doi.org/10.1063/1.5055720openalex-snapshot
Intermolecular dissociation energies of hydrogen-bonded 1-naphthol complexes
inferred← citeshttps://doi.org/10.1063/1.5087208openalex-snapshot
ZMP-SAPT: DFT-SAPT using ab initio densities
inferred← citeshttps://doi.org/10.1063/1.5111869openalex-snapshot
Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory
inferred← citeshttps://doi.org/10.1063/1.5126216openalex-snapshot
Fantasy versus reality in fragment-based quantum chemistry
inferred← citeshttps://doi.org/10.1063/1.5131754openalex-snapshot
Towards the crystal structure of thymine: An intermolecular force field development and parallel global cluster optimizations
inferred← citeshttps://doi.org/10.1063/5.0004465openalex-snapshot
The first microsolvation step for furans: New experiments and benchmarking strategies
inferred← citeshttps://doi.org/10.1063/5.0005081openalex-snapshot
The Molpro quantum chemistry package
inferred← citeshttps://doi.org/10.1063/5.0005093openalex-snapshot
SAPT codes for calculations of intermolecular interaction energies
inferred← citeshttps://doi.org/10.1063/5.0006002openalex-snapshot
P SI4 1.4: Open-source software for high-throughput quantum chemistry
inferred← citeshttps://doi.org/10.1063/5.0059364openalex-snapshot
Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory
inferred← citeshttps://doi.org/10.1063/5.0071916openalex-snapshot
Quintic-scaling rank-reduced coupled cluster theory with single and double excitations
inferred← citeshttps://doi.org/10.1063/5.0090266openalex-snapshot
The contribution of intermolecular spin interactions to the London dispersion forces between chiral molecules
inferred← citeshttps://doi.org/10.1063/5.0090688openalex-snapshot
Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms
inferred← citeshttps://doi.org/10.1063/5.0119622openalex-snapshot
Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes
inferred← citeshttps://doi.org/10.1063/5.0140912openalex-snapshot
Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions
inferred← citeshttps://doi.org/10.1063/5.0157093openalex-snapshot
Density functional theory calculations for pure 3 cyclopropane and 3 cyclopropane-Ag, Al, C, Au, P and Y interactions
inferred← citeshttps://doi.org/10.1063/5.0202787openalex-snapshot
Energy decomposition analysis method using density matrix formulation
inferred← citeshttps://doi.org/10.1063/5.0205540openalex-snapshot
Perfluoroaryl⋯aryl interaction: The most important subset of π -hole⋯ π bonding
inferred← citeshttps://doi.org/10.1063/5.0216596openalex-snapshot
Kohn–Sham fragment energy decomposition analysis
inferred← citeshttps://doi.org/10.1063/5.0219185openalex-snapshot
Optimization of damping function parameters for -D3 and -D4 dispersion models for Hartree–Fock based symmetry-adapted perturbation theory
inferred← citeshttps://doi.org/10.1063/5.0221644openalex-snapshot
Real-space energy decomposition analysis method for qualitative and quantitative interpretations
inferred← citeshttps://doi.org/10.1063/5.0275311openalex-snapshot
Levels of symmetry-adapted perturbation theory (SAPT). II. Convergence of interaction energy components
inferred← citeshttps://doi.org/10.1063/5.0300738openalex-snapshot
The C60⋯piperidine complex: An excellent model system to evaluate computational methods for noncovalent interactions between fullerenes and saturated organic molecules
inferred← citeshttps://doi.org/10.1063/5.0349485openalex-snapshot
Energy decomposition of dispersion-corrected density functional theory (DFT-D3 and DFT-D4) in terms of symmetry-adapted perturbation theory components
inferred← citeshttps://doi.org/10.1080/00268976.2013.827253openalex-snapshot
Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximation
inferred← citeshttps://doi.org/10.1080/00268976.2017.1317861openalex-snapshot
Quasi-relativistic two-component computations of intermolecular dispersion energies
inferred← citeshttps://doi.org/10.1088/0256-307x/42/5/057402openalex-snapshot
Monolayer Bismuth Ferrite: Topological Antiferromagnetic Metal with Bimeron Spin Textures
inferred← citeshttps://doi.org/10.1103/physreva.99.032712openalex-snapshot
Size consistency and counterpoise correction in explicitly correlated calculations of interaction energies and interaction-induced properties
inferred← citeshttps://doi.org/10.1117/12.2291176openalex-snapshot
Simulated Raman spectral analysis of organic molecules
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/10.1146/annurev-physchem-090519-051837openalex-snapshot
Spectroscopy and Scattering Studies Using Interpolated Ab Initio Potentials
inferred← citeshttps://doi.org/10.1155/2017/9031494openalex-snapshot
Description of Weak Halogen Bonding Using Various Levels of Symmetry-Adapted Perturbation Theory Combined with Effective Core Potentials
inferred← citeshttps://doi.org/10.2139/ssrn.6334089openalex-snapshot
Electronic Structural Diversity in Nitrobenzene Trimer Anions: Messenger-tagged Infrared Photodissociation Spectroscopy and Theoretical Study
inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-hb50gopenalex-snapshot
Comprehensive Basis-Set Testing of Extended Symmetry Adapted Perturbation Theory
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-c4r6popenalex-snapshot
Recent Developments in Noncovalent Interaction Methods
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-xgr3qopenalex-snapshot
Density functional theory for van der Waals complexes: Size matters
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-xgr3q-v2openalex-snapshot
Density functional theory for van der Waals complexes: Size matters
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-xgr3q-v3openalex-snapshot
Density functional theory for van der Waals complexes: Size matters
inferred← citeshttps://doi.org/10.26434/chemrxiv.13497135.v1openalex-snapshot
Application of London Dispersion Corrected Density Functional Theory for Non-Covalent Ion-π Interactions
inferred← citeshttps://doi.org/10.3390/ecsoc-24-08362openalex-snapshot
On the nature of the substituent effect in slipped π-π structures
inferred← citeshttps://doi.org/10.3390/ijms22179272openalex-snapshot
Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds
inferred← citeshttps://doi.org/10.3390/inorganics7030040openalex-snapshot
Halogen Bonding: A Halogen-Centered Noncovalent Interaction Yet to Be Understood
inferred← citeshttps://doi.org/10.3390/molecules27030912openalex-snapshot
The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State
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Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.