On the public citation graph

Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory

0 signed · 211 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.

Claim with ORCID

Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.

See reference health

What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/047086334xopenalex-snapshot

Intermolecular Interactions

inferredcites →https://doi.org/10.1002/anie.200705526openalex-snapshot

Intermolecular Forces in an Ionic Liquid ([Mmim][Cl]) versus Those in a Typical Salt (NaCl)

inferredcites →https://doi.org/10.1002/wcms.1164openalex-snapshot

Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions

inferredcites →https://doi.org/10.1002/wcms.30openalex-snapshot

Density functional theory with London dispersion corrections

inferredcites →https://doi.org/10.1002/wcms.58openalex-snapshot

Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

inferredcites →https://doi.org/10.1002/wcms.81openalex-snapshot

The ORCA program system

inferredcites →https://doi.org/10.1002/wcms.82openalex-snapshot

Molpro: a general‐purpose quantum chemistry program package

inferredcites →https://doi.org/10.1002/wcms.84openalex-snapshot

Wavefunction methods for noncovalent interactions

inferredcites →https://doi.org/10.1002/wcms.86openalex-snapshot

Symmetry‐adapted perturbation theory of intermolecular forces

inferredcites →https://doi.org/10.1002/wcms.93openalex-snapshot

Psi4: an open‐source ab initio electronic structure program

inferredcites →https://doi.org/10.1007/430_004openalex-snapshot

Intermolecular Interactions via Perturbation Theory: From Diatoms to Biomolecules

inferredcites →https://doi.org/10.1007/b100423openalex-snapshot

Intermolecular Forces and Clusters II

inferredcites →https://doi.org/10.1007/bfb0016643openalex-snapshot

Density functional theory of time-dependent phenomena

inferredcites →https://doi.org/10.1007/s00214-007-0310-xopenalex-snapshot

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

inferredcites →https://doi.org/10.1007/s00214-010-0748-0openalex-snapshot

Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory

inferredcites →https://doi.org/10.1007/s00214-012-1235-6openalex-snapshot

Intermolecular exchange-induction energies without overlap expansion

inferredcites →https://doi.org/10.1016/0301-0104(92)80093-bopenalex-snapshot

Many-body symmetry-adapted perturbation theory study of the He⋯F− interaction

inferredcites →https://doi.org/10.1016/j.chemphys.2008.10.012openalex-snapshot

On the one-particle basis set relaxation in R12 based theories

inferredcites →https://doi.org/10.1016/j.cplett.2004.07.061openalex-snapshot

Improving on the resolution of the identity in linear R12 ab initio theories

inferredcites →https://doi.org/10.1016/j.cplett.2014.05.092openalex-snapshot

Convergence of attenuated second order Møller–Plesset perturbation theory towards the complete basis set limit

inferredcites →https://doi.org/10.1016/s0009-2614(02)00533-xopenalex-snapshot

Intermolecular forces from asymptotically corrected density functional description of monomers

inferredcites →https://doi.org/10.1016/s0009-2614(02)00538-9openalex-snapshot

First-order intermolecular interaction energies from Kohn–Sham orbitals

inferredcites →https://doi.org/10.1016/s0009-2614(02)01097-7openalex-snapshot

Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theory

inferredcites →https://doi.org/10.1016/s0009-2614(98)00111-0openalex-snapshot

Basis-set convergence in correlated calculations on Ne, N2, and H2O

inferredcites →https://doi.org/10.1021/cr00031a008openalex-snapshot

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

inferredcites →https://doi.org/10.1021/cr1000173openalex-snapshot

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

inferredcites →https://doi.org/10.1021/cr9900331openalex-snapshot

Noncovalent Interactions: A Challenge for Experiment and Theory

inferredcites →https://doi.org/10.1021/ct050304hopenalex-snapshot

Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn−Sham Description of Monomers

inferredcites →https://doi.org/10.1021/ct1005533openalex-snapshot

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

inferredcites →https://doi.org/10.1021/ct2002946openalex-snapshot

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

inferredcites →https://doi.org/10.1021/ct200374mopenalex-snapshot

Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP

inferredcites →https://doi.org/10.1021/ct200673aopenalex-snapshot

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

inferredcites →https://doi.org/10.1021/ct200751eopenalex-snapshot

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

inferredcites →https://doi.org/10.1021/ct300715sopenalex-snapshot

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

inferredcites →https://doi.org/10.1021/ct300735gopenalex-snapshot

Assessment of a Nonlocal Correction Scheme to Semilocal Density Functional Theory Methods

inferredcites →https://doi.org/10.1021/ct4000235openalex-snapshot

The Performance of Density Functionals for Sulfate–Water Clusters

inferredcites →https://doi.org/10.1021/ct400057wopenalex-snapshot

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

inferredcites →https://doi.org/10.1021/ct4002762openalex-snapshot

Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction

inferredcites →https://doi.org/10.1021/ct900232jopenalex-snapshot

Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation

inferredcites →https://doi.org/10.1021/ja0017615openalex-snapshot

Hydrogen/Deuterium-Isotope Effects on NMR Chemical Shifts and Symmetry of Homoconjugated Hydrogen-Bonded Ions in Polar Solution

inferredcites →https://doi.org/10.1021/jp037631aopenalex-snapshot

Theoretical Investigations of Anion−π Interactions: The Role of Anions and the Nature of π Systems

inferredcites →https://doi.org/10.1021/jp076412copenalex-snapshot

Interactions in Diatomic Dimers Involving Closed-Shell Metals

inferredcites →https://doi.org/10.1021/jp0775956openalex-snapshot

A Study of the Effect of Attenuation Curvature on Molecular Correlation Energies by Introducing an Explicit Cutoff Radius into Two-Electron Integrals

inferredcites →https://doi.org/10.1021/jp210940bopenalex-snapshot

Electron Density Characteristics in Bond Critical Point (QTAIM) versus Interaction Energy Components (SAPT): The Case of Charge-Assisted Hydrogen Bonding

inferredcites →https://doi.org/10.1021/jp300109yopenalex-snapshot

Breakdown of the Single-Exchange Approximation in Third-Order Symmetry-Adapted Perturbation Theory

inferredcites →https://doi.org/10.1021/jp302548uopenalex-snapshot

Application of Symmetry-Adapted Perturbation Theory to Small Ionic Systems

inferredcites →https://doi.org/10.1021/jp403578ropenalex-snapshot

Cation−π Interactions: Accurate Intermolecular Potential from Symmetry-Adapted Perturbation Theory

inferredcites →https://doi.org/10.1021/jp4126478openalex-snapshot

Separate Electronic Attenuation Allowing a Spin-Component-Scaled Second-Order Møller–Plesset Theory to Be Effective for Both Thermochemistry and Noncovalent Interactions

inferredcites →https://doi.org/10.1021/jp5098603openalex-snapshot

Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

inferredcites →https://doi.org/10.1021/jz301694bopenalex-snapshot

Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller–Plesset Calculations in the Small Aug-cc-pVDZ Basis Set

inferredcites →https://doi.org/10.1039/b508541aopenalex-snapshot

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

inferredcites →https://doi.org/10.1039/b600027dopenalex-snapshot

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

inferredcites →https://doi.org/10.1039/b807329eopenalex-snapshot

Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants

inferredcites →https://doi.org/10.1039/b810189bopenalex-snapshot

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

inferredcites →https://doi.org/10.1039/c3cp51682bopenalex-snapshot

Assessment of Kohn–Sham density functional theory and Møller–Plesset perturbation theory for ionic liquids

inferredcites →https://doi.org/10.1039/c3cp51826dopenalex-snapshot

Attenuated second-order Møller–Plesset perturbation theory: performance within the aug-cc-pVTZ basis

inferredcites →https://doi.org/10.1039/c3cp54374aopenalex-snapshot

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

inferredcites →https://doi.org/10.1063/1.1327260openalex-snapshot

Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region

inferredcites →https://doi.org/10.1063/1.2135288openalex-snapshot

Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

inferredcites →https://doi.org/10.1063/1.2358353openalex-snapshot

Third-order interactions in symmetry-adapted perturbation theory

inferredcites →https://doi.org/10.1063/1.2761808openalex-snapshot

Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials

inferredcites →https://doi.org/10.1063/1.2817618openalex-snapshot

A simple and efficient CCSD(T)-F12 approximation

inferredcites →https://doi.org/10.1063/1.3426316openalex-snapshot

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

inferredcites →https://doi.org/10.1063/1.3521275openalex-snapshot

Nonlocal van der Waals density functional: The simpler the better

inferredcites →https://doi.org/10.1063/1.3545971openalex-snapshot

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

inferredcites →https://doi.org/10.1063/1.3656681openalex-snapshot

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions

inferredcites →https://doi.org/10.1063/1.456153openalex-snapshot

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

inferredcites →https://doi.org/10.1063/1.461528openalex-snapshot

Many-body symmetry-adapted perturbation theory of intermolecular interactions. H2O and HF dimers

inferredcites →https://doi.org/10.1063/1.462569openalex-snapshot

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

inferredcites →https://doi.org/10.1063/1.465554openalex-snapshot

Many-body perturbation theory of electrostatic interactions between molecules: Comparison with full configuration interaction for four-electron dimers

inferredcites →https://doi.org/10.1063/1.466661openalex-snapshot

Many-body theory of exchange effects in intermolecular interactions. Second-quantization approach and comparison with full configuration interaction results

inferredcites →https://doi.org/10.1063/1.467218openalex-snapshot

Many-body theory of intermolecular induction interactions

inferredcites →https://doi.org/10.1063/1.470309openalex-snapshot

On the effectiveness of monomer-, dimer-, and bond-centered basis functions in calculations of intermolecular interaction energies

inferredcites →https://doi.org/10.1063/1.470646openalex-snapshot

Dispersion energy in the coupled pair approximation with noniterative inclusion of single and triple excitations

inferredcites →https://doi.org/10.1063/1.4826520openalex-snapshot

Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations

inferredcites →https://doi.org/10.1063/1.4867135openalex-snapshot

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

inferredcites →https://doi.org/10.1063/1.4893990openalex-snapshot

Intermolecular symmetry-adapted perturbation theory study of large organic complexes

inferredcites →https://doi.org/10.1063/1.4907719openalex-snapshot

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

inferredcites →https://doi.org/10.1080/00268970802708942openalex-snapshot

Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods

inferredcites →https://doi.org/10.1080/00268976.2010.521776openalex-snapshot

Finding electron affinities with approximate density functionals

inferredcites →https://doi.org/10.1080/00268976.2012.746478openalex-snapshot

A coupled cluster treatment of intramonomer electron correlation within symmetry-adapted perturbation theory: benchmark calculations and a comparison with a density-functional theory description

inferredcites →https://doi.org/10.1080/00268976.2013.827253openalex-snapshot

Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximation

inferredcites →https://doi.org/10.1080/00268976.2014.952696openalex-snapshot

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

inferredcites →https://doi.org/10.1103/physrevlett.103.063004openalex-snapshot

Nonlocal van der Waals Density Functional Made Simple

inferredcites →https://doi.org/10.1103/physrevlett.92.246401openalex-snapshot

Van der Waals Density Functional for General Geometries

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.2139/ssrn.4644394openalex-extracted

Rotational Spectroscopy and Intermolecular Interactions of the Formamide-Furan Complex

inferred← citeshttps://doi.org/10.1002/andp.202200342openalex-snapshot

Distinguishing the Quantum Yield and Lifetime of Carbazole‐Based Room‐Temperature Phosphorescence Materials: QM/MM 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/jcc.24761openalex-snapshot

Standard grids for high‐precision integration of modern density functionals: SG‐2 and SG‐3

inferred← citeshttps://doi.org/10.1002/jcc.25761openalex-snapshot

ACCDB: A collection of chemistry databases for broad computational purposes

inferred← citeshttps://doi.org/10.1002/jcc.26209openalex-snapshot

Double hybrid DFT calculations with Slater type orbitals

inferred← citeshttps://doi.org/10.1002/jcc.26776openalex-snapshot

A DLPNO‐CCSD (T) benchmarking study of intermolecular interactions of ionic liquids

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/wcms.1452openalex-snapshot

Recent developments in symmetry‐adapted perturbation theory

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/10.1007/978-981-96-5984-5_17openalex-snapshot

Interactions of Charge-Transfer Complexes and Molecular Alignment in Crystals

inferred← citeshttps://doi.org/10.1007/s00214-016-1810-3openalex-snapshot

Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction

inferred← citeshttps://doi.org/10.1007/s00214-017-2154-3openalex-snapshot

Assessment of DFT functionals for calculating intermolecular interaction of nitrogen-containing heterocyclic complexes

inferred← citeshttps://doi.org/10.1007/s11581-017-2198-3openalex-snapshot

Molecular engineering of the electronic, structural, and electrochemical properties of nanostructured 1-methyl-4-phenyl 1,2,4 triazolium-based [PhMTZ][X1–10] ionic liquids through anionic changing

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.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/bs.arcc.2024.03.001openalex-snapshot

Density functional theory for van der Waals complexes: Size matters

inferred← citeshttps://doi.org/10.1016/j.cplett.2024.141825openalex-snapshot

Uncoupled fragment electric-field response functions: An accelerated model for the polarization energy in energy decomposition analysis of intermolecular interactions

inferred← citeshttps://doi.org/10.1016/j.drudis.2022.103374openalex-snapshot

Benefits of hybrid QM/MM over traditional classical mechanics in pharmaceutical systems

inferred← citeshttps://doi.org/10.1016/j.molliq.2018.11.128openalex-snapshot

The effects of anion approaching directions to the π-π+ interaction

inferred← citeshttps://doi.org/10.1021/acs.cgd.4c00228openalex-snapshot

Definition of the Halogen Bond (IUPAC Recommendations 2013): A Revisit

inferred← citeshttps://doi.org/10.1021/acs.chemrev.3c00678openalex-snapshot

Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches

inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00380openalex-snapshot

From Ab Initio to Instrumentation: A Field Guide to Characterizing Multivalent Liquid Electrolytes

inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00893openalex-snapshot

Studying Noncovalent Interactions in Molecular Systems with Machine Learning

inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00528openalex-snapshot

Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00426openalex-snapshot

Advanced Electrostatic Model for Monovalent Ions Based on Ab Initio Energy Decomposition

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00491openalex-snapshot

Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force Fields

inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00442openalex-snapshot

Accurate Hybrid Density Functionals with UW12 Correlation

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.1c00006openalex-snapshot

CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

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.1c00469openalex-snapshot

Exploring the Limits of Second- and Third-Order Møller–Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00746openalex-snapshot

A Benchmark Study of Quantum Mechanics and Quantum Mechanics-Molecular Mechanics Methods for Carbocation Chemistry

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00765openalex-snapshot

Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion

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.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.2c00036openalex-snapshot

Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials

inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00426openalex-snapshot

Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00903openalex-snapshot

Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density Functionals

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01143openalex-snapshot

QUEST#4X: An Extension of QUEST#4 for Benchmarking Multireference Wave Function Methods

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.5b00509openalex-snapshot

Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00629openalex-snapshot

First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01380openalex-snapshot

Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00637openalex-snapshot

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?

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.7b00089openalex-snapshot

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00176openalex-snapshot

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

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.8b00842openalex-snapshot

The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01176openalex-snapshot

GFN2-xTB─An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c00425openalex-snapshot

Erratum to “Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights”

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c02766openalex-snapshot

Attracting Opposites: Promiscuous Ion−π Binding in the Nucleobases

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c11356openalex-snapshot

Electrostatics, Charge Transfer, and the Nature of the Halide–Water Hydrogen Bond

inferred← citeshttps://doi.org/10.1021/acs.jpca.1c01294openalex-snapshot

Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case

inferred← citeshttps://doi.org/10.1021/acs.jpca.1c01295openalex-snapshot

Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections

inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01677openalex-snapshot

Origin of the Microsolvation Effect on the Central Barriers of SN2 Reactions

inferred← citeshttps://doi.org/10.1021/acs.jpca.2c02951openalex-snapshot

Optimization of the r2SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c01158openalex-snapshot

Noncovalent Interactions in Hydrated Nitrosonium Ion Clusters Mediated by Hydrogen-Bonded Water Networks

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02230openalex-snapshot

Magic Numbers and Stabilities of Photoionized Water Clusters: Computational and Experimental Characterization of the Nanosolvated Hydronium Ion

inferred← citeshttps://doi.org/10.1021/acs.jpca.4c02643openalex-snapshot

Unveiling the Noncovalent Interactions between Formamide and Heteroaromatics: Microwave Spectroscopy of the Formamide Complexes with Furan and Thiophene

inferred← citeshttps://doi.org/10.1021/acs.jpca.5c05103openalex-snapshot

From Fragile to Firm: Reinforcement of Excess Electron Binding in Dipole-Bound Anions through Sigma-Hole and Hydrogen-Bond Interactions

inferred← citeshttps://doi.org/10.1021/acs.jpca.6b04861openalex-snapshot

Challenging Dogmas: Hydrogen Bond Revisited

inferred← citeshttps://doi.org/10.1021/acs.jpca.6b11516openalex-snapshot

Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller–Plesset Perturbation Theory and Application to Anion−π Interactions

inferred← citeshttps://doi.org/10.1021/acs.jpca.7b08165openalex-snapshot

Comment on “Natural Bond Orbitals and the Nature of the Hydrogen Bond”

inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05088openalex-snapshot

Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights

inferred← citeshttps://doi.org/10.1021/acs.jpca.9b06865openalex-snapshot

Symmetry-Adapted Perturbation Theory Decomposition of the Reaction Force: Insights into Substituent Effects Involved in Hemiacetal Formation Mechanisms

inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c06803openalex-snapshot

Understanding the Role of Intramolecular Ion-Pair Interactions in Conformational Stability Using an Ab Initio Thermodynamic Cycle

inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c00960openalex-snapshot

Theoretical Insights into Energetics and Structural Modulation of Dipeptides through Ionic Liquid [EMIM][TFSI] Interactions

inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c02675openalex-snapshot

Charge Transfer Interactions in Quantum Mechanics and in Classical Force Fields

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b04246openalex-snapshot

Methane Storage: Molecular Mechanisms Underlying Room-Temperature Adsorption in Zn 4 O(BDC) 3 (MOF-5)

inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c02620openalex-snapshot

Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12

inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c01304openalex-snapshot

Møller–Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions

inferred← citeshttps://doi.org/10.1021/acsnano.3c09811openalex-snapshot

Water Electric Field Induced Modulation of the Wetting of Hexagonal Boron Nitride: Insights from Multiscale Modeling of Many-Body Polarization

inferred← citeshttps://doi.org/10.1039/c6sc00529bopenalex-snapshot

A computational study of CH 4 storage in porous framework materials with metalated linkers: connecting the atomistic character of CH 4 binding sites to usable capacity

inferred← citeshttps://doi.org/10.1039/c7cp04913gopenalex-snapshot

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

inferred← citeshttps://doi.org/10.1039/c7fd00106aopenalex-snapshot

Strength, character, and directionality of halogen bonds involving cationic halogen bond donors

inferred← citeshttps://doi.org/10.1039/c7sc02138kopenalex-snapshot

Real single ion solvation free energies with quantum mechanical simulation

inferred← citeshttps://doi.org/10.1039/c8cp03852jopenalex-snapshot

Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

inferred← citeshttps://doi.org/10.1039/c8cp05554hopenalex-snapshot

‘Diet GMTKN55’ offers accelerated benchmarking through a representative subset approach

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/d1cp04922dopenalex-snapshot

Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy

inferred← citeshttps://doi.org/10.1039/d5cp01581bopenalex-snapshot

Probing “hydridic hydrogen bonds” using energy decomposition analysis based on absolutely localized molecular orbitals

inferred← citeshttps://doi.org/10.1063/1.4929479openalex-snapshot

An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

inferred← citeshttps://doi.org/10.1063/1.4947087openalex-snapshot

Understanding the many-body expansion for large systems. II. Accuracy considerations

inferred← citeshttps://doi.org/10.1063/1.4952647openalex-snapshot

ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

inferred← citeshttps://doi.org/10.1063/1.4963385openalex-snapshot

Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps

inferred← citeshttps://doi.org/10.1063/1.4964410openalex-snapshot

Perspective: Quantum mechanical methods in biochemistry and biophysics

inferred← citeshttps://doi.org/10.1063/1.4978951openalex-snapshot

Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions

inferred← citeshttps://doi.org/10.1063/1.4986962openalex-snapshot

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

inferred← citeshttps://doi.org/10.1063/1.5025226openalex-snapshot

Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional

inferred← citeshttps://doi.org/10.1063/1.5051458openalex-snapshot

On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions

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/10.1063/5.0005093openalex-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/10.1063/5.0011849openalex-snapshot

Efficient yet accurate dispersion-corrected semilocal exchange–correlation functionals for non-covalent interactions

inferred← citeshttps://doi.org/10.1063/5.0035050openalex-snapshot

Nonapproximated third-order exchange induction energy in symmetry-adapted perturbation theory

inferred← citeshttps://doi.org/10.1063/5.0068862openalex-snapshot

NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts

inferred← citeshttps://doi.org/10.1063/5.0138032openalex-snapshot

Electronic structure theory on modeling short-range noncovalent interactions between amino acids

inferred← citeshttps://doi.org/10.1063/5.0140912openalex-snapshot

Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions

inferred← citeshttps://doi.org/10.1063/5.0184750openalex-snapshot

Second quantization-based symmetry-adapted perturbation theory: Generalizing exchange beyond single electron pair approximation

inferred← citeshttps://doi.org/10.1063/5.0204064openalex-snapshot

Ab initio dispersion potentials based on physics-based functional forms with machine learning

inferred← citeshttps://doi.org/10.1063/5.0212798openalex-snapshot

Improving second-order Møller–Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potential

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/10.1063/5.0275311openalex-snapshot

Levels of symmetry-adapted perturbation theory (SAPT). II. Convergence of interaction energy components

inferred← citeshttps://doi.org/10.1063/5.0286872openalex-snapshot

The approximate second order coupled-cluster method based on a size-consistent Brillouin–Wigner partitioning

inferred← citeshttps://doi.org/10.1063/5.0323219openalex-snapshot

Third-order exchange-induction-dispersion energy in symmetry-adapted perturbation theory without single-exchange approximation

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/10.1071/ch21133openalex-snapshot

Assessing the Applicability of the Geometric Counterpoise Correction in B2PLYP/Double-? Calculations for Thermochemistry, Kinetics, and Noncovalent Interactions*

inferred← citeshttps://doi.org/10.1073/pnas.2205221119openalex-snapshot

Informing geometric deep learning with electronic interactions to accelerate quantum chemistry

inferred← citeshttps://doi.org/10.1080/00268976.2017.1333644openalex-snapshot

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

inferred← citeshttps://doi.org/10.1088/2516-1075/ac22b8openalex-snapshot

Performance of small basis set Hartree–Fock methods for modeling non-covalent interactions

inferred← citeshttps://doi.org/10.1126/sciadv.adt7769openalex-snapshot

Adapting hybrid density functionals with machine learning

inferred← citeshttps://doi.org/10.1146/annurev-physchem-090419-115149openalex-snapshot

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

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-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/10.26434/chemrxiv.13521377openalex-snapshot

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

inferred← citeshttps://doi.org/10.3390/molecules23010118openalex-snapshot

Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes

Editorial review for independent work. ICSAC — the Institute for Complexity 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.