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Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers

https://doi.org/10.1063/1.1924593

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

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Accurate Intermolecular Potentials with Physically Grounded Electrostatics

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Aurophilic Interactions from Wave Function, Symmetry-Adapted Perturbation Theory, and Rangehybrid Approaches

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How Different Are Aromatic π Interactions from Aliphatic π Interactions and Non-π Stacking Interactions?

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Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham–Hirshfeld Model

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Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions

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Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller–Plesset Perturbation Theory with Coupled Kohn–Sham Dispersion

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Accurate Induction Energies for Small Organic Molecules: 1. Theory

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Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies

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Solvent Dependence of14N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent

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A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons

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Multistate Energy Decomposition Analysis of Molecular Excited States

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Density Functional Theory Study of the Properties of N−H···N, Noncooperativities, and Intermolecular Interactions in Linear trans-Diazene Clusters up to Ten Molecules

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Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions

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Understanding the EPR Parameters of Glycine-Derived Radicals: The Case of N-Acetylglycyl in the N-Acetylglycine Single-Crystal Environment

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Interactions in Diatomic Dimers Involving Closed-Shell Metals

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Assessing the Polycyclic Aromatic Hydrocarbon Anisotropic Potential with Application to the Exfoliation Energy of Graphite

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Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks

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Ab Initio Calculations of the Interaction between CO2 and the Acetate Ion

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Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory

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

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Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface

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Interaction of Anions with Substituted Buckybowls. The Anion’s Nature and Solvent Effects

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

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Toward an Accurate and Efficient Theory of Physisorption. I. Development of an Augmented Density-Functional Theory Model

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DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water−Graphite Interaction

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Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method

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Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion

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Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

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Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory

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Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons

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A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field

inferred← citeshttps://doi.org/10.1039/c2cp42212copenalex-snapshot

A new ab initio potential energy surface for the collisional excitation of O2 by H2

inferred← citeshttps://doi.org/10.1039/c3ob42388copenalex-snapshot

Cation⋯π interaction and microhydration effects in complexes formed by pyrrolidinium cation and aromatic species in amino acid side chains

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Interaction between the guanidinium cation and aromatic amino acids

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All-atom, non-empirical, and tailor-made force field for α-RDX from first principles

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Strength order and nature of the π-hole bond of cyanuric chloride and 1,3,5-triazine with halide

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A theoretical study of complexes formed between cations and curved aromatic systems: electrostatics does not always control cation–π interaction

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Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states

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Theory and practice of modeling van der Waals interactions in electronic-structure calculations

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The relative position of π–π interacting rings notably changes the nature of the substituent effect

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Factors influencing hydrogen peroxide versus water inclusion in molecular crystals

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Accurate three-body noncovalent interactions: the insights from energy decomposition

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Influence of three-body effects on halogen bonding

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Polarity-determined triple partition of dual binding pockets unlocks mechanistic insights and a novel antagonist design of NMDA receptors: a combined MD/DFT study

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Crystal packing and interaction hierarchies in EMPyOH–Cl and EMPy–OSbCl 5 crystals: effects of hydroxyl functionalization and antimony oxochloride formation revealed by combined Hirshfeld, relativistic ETS–EDA/ETS–NOCV, and SAPT analyses

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A newab initiointeraction energy surface and high-resolution spectra of the H2–CO van der Waals complex

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

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Distributed polarizabilities obtained using a constrained density-fitting algorithm

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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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Frozen core and effective core potentials in symmetry-adapted perturbation theory

inferred← citeshttps://doi.org/10.1063/1.2832746openalex-snapshot

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

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Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water

inferred← citeshttps://doi.org/10.1063/1.2968556openalex-snapshot

Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes

inferred← citeshttps://doi.org/10.1063/1.3385797openalex-snapshot

Improving the density functional theory description of water with self-consistent polarization

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High temperature reaction kinetics of CN(v = 0) with C2H4 and C2H6 and vibrational relaxation of CN(v = 1) with Ar and He

inferred← citeshttps://doi.org/10.1063/1.4802773openalex-snapshot

Discrete variable representation in electronic structure theory: Quadrature grids for least-squares tensor hypercontraction

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Accelerating MP2C dispersion corrections for dimers and molecular crystals

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On asymptotic behavior of density functional theory

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An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

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Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals

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Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

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FDE-vdW: A van der Waals inclusive subsystem density-functional theory

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Many-body exchange-overlap interactions in rare gases and water

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Does DFT-SAPT method provide spectroscopic accuracy?

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Compressed representation of dispersion interactions and long-range electronic correlations

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Benchmark CCSD-SAPT study of rare gas dimers with comparison to MP-SAPT and DFT-SAPT

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From dimers to the solid-state: Distributed intermolecular force-fields for pyridine

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Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe–Salpeter equation

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First-order symmetry-adapted perturbation theory for multiplet splittings

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Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory

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A statistically guided grid generation method and its application to intermolecular potential energy surfaces

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SAPT codes for calculations of intermolecular interaction energies

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Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory

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Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory

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Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms

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A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules

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Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms

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

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Energy decomposition analysis method using density matrix formulation

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

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Energy decomposition of dispersion-corrected density functional theory (DFT-D3 and DFT-D4) in terms of symmetry-adapted perturbation theory components

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Fitting the derivative surfaces for full-dimensional interaction potentials

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Distributed molecular polarisabilities and asymptotic intermolecular interaction energies†

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

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Intermolecular orbital interaction in π systems

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Atom–atom potentials from ab initio calculations

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Calculating intermolecular potentials with SIMPER: the water–nitrogen and water–oxygen interactions, dispersion energy coefficients, and preliminary results for larger molecules

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Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials

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Accurately Predicting the Density and Hydrostatic Compression of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine from First Principles

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Effects of nonlocal correlation functionals on electron-phonon interactions in NbC

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Comparison of vibrational and electronic contributions to van der Waals interactions

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Dispersionless Density Functional Theory

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Do Semilocal Density-Functional Approximations Recover Dispersion Energies at Small Intermonomer Separations?

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Crystal structure predictions for molecules with soft degrees of freedom using intermonomer force fields derived from first principles

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Crystal Structures from Nonempirical Force Fields

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

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Predictions of Crystal Structures from First Principles

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Predictions of Properties of Energetic Materials from First Principles

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Dispersion Interactions in Calculations of Properties of Energetic Materials

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Symmetry-adapted perturbation theory study for some magnesium complexes

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Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory

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Random-Phase Approximation Methods

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Benchmark Experimental Gas-Phase Intermolecular Dissociation Energies by the SEP-R2PI Method

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Analyse de systèmes complexes par dynamique moléculaire polarisable, vers une conception rationnelle de médicaments : des quadruplexes de Guanine au SARS-CoV-2

inferred← citeshttps://doi.org/10.70675/c908659fz5f5dz4795zb559z2fb7b26c32bbopenalex-snapshot

Etude de complexes d'inhibiteurs à visée thérapeutique : applications à des métalloprotéines impliquées dans des pathologies

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