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Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Large-Scale Functional Group Symmetry-Adapted Perturbation Theory on Graphical Processing Units
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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.9b00615openalex-snapshot
A Linear-Scaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01241openalex-snapshot
Automatic Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c04707openalex-snapshot
Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c11347openalex-snapshot
Extension of an Atom–Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c06202openalex-snapshot
Energy Decomposition Analysis of the Activation of CO 2 by Frustrated Lewis Pairs
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b02245openalex-snapshot
Red-Shifting versus Blue-Shifting Hydrogen Bonds: Perspective from Ab Initio Valence Bond Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b02384openalex-snapshot
Physical Molecular Mechanics Method for Damped Dispersion
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c02391openalex-snapshot
Stabilization of the Protein Structure by the Many-Body Cooperative Effect in the NH/π Hydrogen-bonding Tryptophan Triad
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/ar500275mopenalex-snapshot
Determination of Structure and Properties of Molecular Crystals from First Principles
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1021/cr200217copenalex-snapshot
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/cr4006632openalex-snapshot
Quantum Chemical Investigations on Molecular Clusters
inferred← citeshttps://doi.org/10.1021/ct100428zopenalex-snapshot
Structures, Energetics, and IR Spectra of Monohydrated Inorganic Acids: Ab initio and DFT Study
inferred← citeshttps://doi.org/10.1021/ct200005popenalex-snapshot
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
inferred← citeshttps://doi.org/10.1021/ct200243sopenalex-snapshot
Aurophilic Interactions from Wave Function, Symmetry-Adapted Perturbation Theory, and Rangehybrid Approaches
inferred← citeshttps://doi.org/10.1021/ct2002946openalex-snapshot
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
inferred← citeshttps://doi.org/10.1021/ct200374mopenalex-snapshot
Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP
inferred← citeshttps://doi.org/10.1021/ct300200mopenalex-snapshot
Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions
inferred← citeshttps://doi.org/10.1021/ct3002305openalex-snapshot
A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides
inferred← citeshttps://doi.org/10.1021/ct300281popenalex-snapshot
How Many Ligands Can Be Bound by Magnesium–Porphyrin? A Symmetry-Adapted Perturbation Theory Study
inferred← citeshttps://doi.org/10.1021/ct300546copenalex-snapshot
Carbon Nanotube Container: Complexes of C50H10with Small Molecules
inferred← citeshttps://doi.org/10.1021/ct300647kopenalex-snapshot
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
inferred← citeshttps://doi.org/10.1021/ct400070jopenalex-snapshot
Understanding the Nature of the CH···HC Interactions in Alkanes
inferred← citeshttps://doi.org/10.1021/ct4011129openalex-snapshot
A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers
inferred← citeshttps://doi.org/10.1021/ct500788copenalex-snapshot
Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES). Part 1: ReaxFF Models for Cyclotrimethylene Trinitramine (RDX) and 1,1-Diamino-2,2-dinitroethene (FOX-7)
inferred← citeshttps://doi.org/10.1021/ct5007899openalex-snapshot
Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES): Part 2: Transferability of ReaxFF Models to C–H–N–O Energetic Materials
inferred← citeshttps://doi.org/10.1021/ct8001255openalex-snapshot
Cyameluric Acid as Anion-π Type Receptor for ClO4− and NO3−: π-Stacked and Edge-to-Face Structures
inferred← citeshttps://doi.org/10.1021/ct900058popenalex-snapshot
Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets
inferred← citeshttps://doi.org/10.1021/ct900108fopenalex-snapshot
Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60
inferred← citeshttps://doi.org/10.1021/ct900232jopenalex-snapshot
Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation
inferred← citeshttps://doi.org/10.1021/ic900635fopenalex-snapshot
Weak Interactions between Trivalent Pnictogen Centers: Computational Analysis of Bonding in Dimers X 3 E···EX 3 (E = Pnictogen, X = Halogen)
inferred← citeshttps://doi.org/10.1021/ja3063309openalex-snapshot
Quantum-Mechanical Analysis of the Energetic Contributions to π Stacking in Nucleic Acids versus Rise, Twist, and Slide
inferred← citeshttps://doi.org/10.1021/jp0112774openalex-snapshot
Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions”
inferred← citeshttps://doi.org/10.1021/jp0486797openalex-snapshot
An ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20: Successes and Failures of DFT
inferred← citeshttps://doi.org/10.1021/jp065580mopenalex-snapshot
The Influence of Electric Field on the Global and Local Reactivity Descriptors: Reactivity and Stability of Weakly Bonded Complexes
inferred← citeshttps://doi.org/10.1021/jp104411xopenalex-snapshot
Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components
inferred← citeshttps://doi.org/10.1021/jp1096647openalex-snapshot
Anion-π Aromatic Neutral Tweezers Complexes: Are They Stable in Polar Solvents?
inferred← citeshttps://doi.org/10.1021/jp202560dopenalex-snapshot
Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods
inferred← citeshttps://doi.org/10.1021/jp204563nopenalex-snapshot
Physically Motivated, Robust, ab Initio Force Fields for CO2and N2
inferred← citeshttps://doi.org/10.1021/jp2051245openalex-snapshot
Comparison of Arsenic Acid with Phosphoric Acid in the Interaction with a Water Molecule and an Alkali/Alkaline-Earth Metal Cation
inferred← citeshttps://doi.org/10.1021/jp209335yopenalex-snapshot
Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks
inferred← citeshttps://doi.org/10.1021/jp302190vopenalex-snapshot
CO2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals
inferred← citeshttps://doi.org/10.1021/jp303790ropenalex-snapshot
Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks
inferred← citeshttps://doi.org/10.1021/jp306446dopenalex-snapshot
Ab Initio Calculations of the Interaction between CO2 and the Acetate Ion
inferred← citeshttps://doi.org/10.1021/jp3108182openalex-snapshot
Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
inferred← citeshttps://doi.org/10.1021/jp4005289openalex-snapshot
Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory
inferred← citeshttps://doi.org/10.1021/jp401961gopenalex-snapshot
Differences in the Sublimation Energy of Benzene and Hexahalogenbenzenes Are Caused by Dispersion Energy
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/jp511101nopenalex-snapshot
Chalcogen and Pnicogen Bonds in Complexes of Neutral Icosahedral and Bicapped Square-Antiprismatic Heteroboranes
inferred← citeshttps://doi.org/10.1021/jp9015307openalex-snapshot
DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water−Graphite Interaction
inferred← citeshttps://doi.org/10.1021/jz301015popenalex-snapshot
Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
inferred← citeshttps://doi.org/10.1038/s41598-020-65984-0openalex-snapshot
Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations on Torpedo Californica Acetylcholinesterase Join Forces with the Chemist’s Intuition
inferred← citeshttps://doi.org/10.1039/b615319bopenalex-snapshot
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
inferred← citeshttps://doi.org/10.1039/b704781aopenalex-snapshot
Non-covalent interactions in biomacromolecules
inferred← citeshttps://doi.org/10.1039/b708483hopenalex-snapshot
On the role of higher-order correlation effects on the induction interactions between closed-shell molecules
inferred← citeshttps://doi.org/10.1039/b709192copenalex-snapshot
Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory
inferred← citeshttps://doi.org/10.1039/b718656hopenalex-snapshot
Nature and physical origin of CH/π interaction: significant difference from conventional hydrogen bonds
inferred← citeshttps://doi.org/10.1039/b719370jopenalex-snapshot
Nature and magnitude of aromatic stacking of nucleic acid bases
inferred← citeshttps://doi.org/10.1039/b719725jopenalex-snapshot
Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons
inferred← citeshttps://doi.org/10.1039/b915794hopenalex-snapshot
Experimental and computational study of the interplay between C–H/π and anion–π interactions
inferred← citeshttps://doi.org/10.1039/b918539aopenalex-snapshot
Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms
inferred← citeshttps://doi.org/10.1039/b921566bopenalex-snapshot
Results and perspectives of the MO–VB method. Application examples on the He2 and the LiH–He complexes
inferred← citeshttps://doi.org/10.1039/c002653kopenalex-snapshot
Vibration–rotation-tunneling states of the benzene dimer: an ab initio study
inferred← citeshttps://doi.org/10.1039/c0cp02206copenalex-snapshot
Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
inferred← citeshttps://doi.org/10.1039/c0cp02436hopenalex-snapshot
The rotational excitation of the interstellar HNC by para- and ortho-H2
inferred← citeshttps://doi.org/10.1039/c1cp20348gopenalex-snapshot
Nature of anion-templated π+–π+ interactions
inferred← citeshttps://doi.org/10.1039/c1cp21342copenalex-snapshot
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/c1pc90005fopenalex-snapshot
The calculation of intermolecular interaction energies
inferred← citeshttps://doi.org/10.1039/c2cp00025copenalex-snapshot
A theoretical exploration of unexpected amine⋯π interactions
inferred← citeshttps://doi.org/10.1039/c2cp24060bopenalex-snapshot
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
inferred← citeshttps://doi.org/10.1039/c3cp55188aopenalex-snapshot
The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole
inferred← citeshttps://doi.org/10.1039/c4cp00055bopenalex-snapshot
On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid⋯I 2 and DABCO⋯I 2 complexes
inferred← citeshttps://doi.org/10.1039/c4cs00375fopenalex-snapshot
Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns
inferred← citeshttps://doi.org/10.1039/c4nj01420kopenalex-snapshot
On the properties of S⋯O and S⋯π noncovalent interactions: the analysis of geometry, interaction energy and electron density
inferred← citeshttps://doi.org/10.1039/c4ra07195fopenalex-snapshot
All-atom, non-empirical, and tailor-made force field for α-RDX from first principles
inferred← citeshttps://doi.org/10.1039/c5cc10363kopenalex-snapshot
On the nature of the stabilisation of the E⋯π pnicogen bond in the SbCl 3 ⋯toluene complex
inferred← citeshttps://doi.org/10.1039/c5cp07021jopenalex-snapshot
Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
inferred← citeshttps://doi.org/10.1039/c5cp90146dopenalex-snapshot
Correction: The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole
inferred← citeshttps://doi.org/10.1039/c6cp07475hopenalex-snapshot
On the role of charge transfer in halogen bonding
inferred← citeshttps://doi.org/10.1039/c7cp02762aopenalex-snapshot
B–H⋯π: a nonclassical hydrogen bond or dispersion contact?
inferred← citeshttps://doi.org/10.1039/c9cp00993kopenalex-snapshot
Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states
inferred← citeshttps://doi.org/10.1039/c9cs00060gopenalex-snapshot
Theory and practice of modeling van der Waals interactions in electronic-structure calculations
inferred← citeshttps://doi.org/10.1039/d1cp05765kopenalex-snapshot
Factors influencing hydrogen peroxide versus water inclusion in molecular crystals
inferred← citeshttps://doi.org/10.1039/d1sc05691copenalex-snapshot
Towards the simulation of large scale protein–ligand interactions on NISQ-era quantum computers
inferred← citeshttps://doi.org/10.1039/d4cp02989eopenalex-snapshot
Application of modern artificial intelligence techniques in the development of organic molecular force fields
inferred← citeshttps://doi.org/10.1063/1.1522715openalex-snapshot
Helium dimer dispersion forces and correlation potentials in density functional theory
inferred← citeshttps://doi.org/10.1063/1.1635351openalex-snapshot
An interaction energy decomposition approach for the supermolecule density functional theory calculations
inferred← citeshttps://doi.org/10.1063/1.1824898openalex-snapshot
Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
inferred← citeshttps://doi.org/10.1063/1.1835262openalex-snapshot
New CO–CO interaction potential tested by rovibrational calculations
inferred← citeshttps://doi.org/10.1063/1.1924593openalex-snapshot
Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers
inferred← citeshttps://doi.org/10.1063/1.2135288openalex-snapshot
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
inferred← citeshttps://doi.org/10.1063/1.2170079openalex-snapshot
Theoretical study of properties of H bonds and intermolecular interactions in linear cis-,trans-cyclotriazane clusters (n=2–8)
inferred← citeshttps://doi.org/10.1063/1.2220040openalex-snapshot
Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers
inferred← citeshttps://doi.org/10.1063/1.2336209openalex-snapshot
Cooperative effects, strengths of hydrogen bonds, and intermolecular interactions in circular cis, trans-cyclotriazane clusters (n=3–8)
inferred← citeshttps://doi.org/10.1063/1.2358353openalex-snapshot
Third-order interactions in symmetry-adapted perturbation theory
inferred← citeshttps://doi.org/10.1063/1.2733648openalex-snapshot
Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers
inferred← citeshttps://doi.org/10.1063/1.2784391openalex-snapshot
Frozen core and effective core potentials in symmetry-adapted perturbation theory
inferred← citeshttps://doi.org/10.1063/1.2820770openalex-snapshot
Quantum scattering of SiS with H2: Potential energy surface and rate coefficients at low temperature
inferred← citeshttps://doi.org/10.1063/1.2933312openalex-snapshot
First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants
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