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Recent developments in symmetry‐adapted perturbation theory

https://doi.org/10.1002/wcms.1452
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Charge-transfer in Symmetry-Adapted Perturbation Theory
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Recent Developments in Perturbation Theory
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Annual Reports in Computational Chemistry
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Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
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Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
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Automatic Generation of Intermolecular Potential Energy Surfaces
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inferredcites →https://doi.org/10.1021/ct400057wopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct400149jopenalex-snapshot
Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions
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Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t 1 -Transformed Hamiltonian
inferredcites →https://doi.org/10.1021/ct400481ropenalex-snapshot
Broad Transferability of Substituent Effects in π-Stacking Interactions Provides New Insights into Their Origin
inferredcites →https://doi.org/10.1021/ct400704aopenalex-snapshot
Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory
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Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches
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Intergeminal Correction to the Antisymmetrized Product of Strongly Orthogonal Geminals Derived from the Extended Random Phase Approximation
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Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap
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Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition
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Comprehensive Energy Analysis for Various Types of π-Interaction
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Revealing Noncovalent Interactions
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Origin of the Surprising Enhancement of Electrostatic Energies by Electron-Donating Substituents in Substituted Sandwich Benzene Dimers
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The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both
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Quantum-Mechanical Analysis of the Energetic Contributions to π Stacking in Nucleic Acids versus Rise, Twist, and Slide
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Quantum-Mechanical Evaluation of π–π versus Substituent−π Interactions in π Stacking: Direct Evidence for the Wheeler–Houk Picture
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Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene
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Rubrene: The Interplay between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State
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Measurement of Solvent OH−π Interactions Using a Molecular Balance
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Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions
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Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
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Interactions in Diatomic Dimers Involving Closed-Shell Metals
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Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
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Evaluation of Theoretical Approaches for Describing the Interaction of Water with Linear Acenes
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Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions
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Nature of Hydrogen Bonding in Charged Hydrogen-Bonded Complexes and Imidazolium-Based Ionic Liquids
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Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks
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Breakdown of the Single-Exchange Approximation in Third-Order Symmetry-Adapted Perturbation Theory
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Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks
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Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
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Complexes between Dihydrogen and Amine, Phosphine, and Arsine Derivatives. Hydrogen Bond versus Pnictogen Interaction
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Global ab Initio Potential Energy Surface for the O2(3Σg –) + N2(1Σg +) Interaction. Applications to the Collisional, Spectroscopic, and Thermodynamic Properties of the Complex
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Ab Initio Study of Chiral Discrimination in the Glycidol Dimer
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Electrostatics, Charge Transfer, and the Nature of the Halide–Water Hydrogen Bond
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c02918openalex-snapshot
Interaction–Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Specific Nonbonded Interactions
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Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions
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Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis
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Alternating 1-Phenyl-2,2,2-Trifluoroethanol Conformational Landscape With the Addition of One Water: Conformations and Large Amplitude Motions
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06465openalex-snapshot
Overcoming Artificial Multipoles in Intramolecular Symmetry-Adapted Perturbation Theory
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Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I
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Anisole–Water and Anisole–Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study
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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.5c06202openalex-snapshot
Energy Decomposition Analysis of the Activation of CO 2 by Frustrated Lewis Pairs
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.2c04237openalex-snapshot
Classical Exchange Polarization: An Anisotropic Variable Polarizability Model
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.6c02675openalex-snapshot
Charge Transfer Interactions in Quantum Mechanics and in Classical Force Fields
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c04517openalex-snapshot
Multifaceted Computational Analysis of O 6-Methylguanine and O 6-Methylthioguanine Nucleobase Complexes
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c08413openalex-snapshot
Origins of Offset-Stacking in Porous Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c01554openalex-snapshot
Impact of Positional Isomerism on Melting Point and Stability in New Energetic Melt-Castable Materials
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c01568openalex-snapshot
Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c02940openalex-snapshot
Completely Multipolar Model for Many-Body Water–Ion and Ion–Ion Interactions
inferred← citeshttps://doi.org/10.1021/acsapm.2c01285openalex-snapshot
Intrinsically Freezing-Tolerant, Conductive, and Adhesive Proton Donor–Acceptor Hydrogel for Multifunctional Applications
inferred← citeshttps://doi.org/10.1021/acscentsci.4c00058openalex-snapshot
Estimation of Electrostatic Interaction Energies on a Trapped-Ion Quantum Computer
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Water Electric Field Induced Modulation of the Wetting of Hexagonal Boron Nitride: Insights from Multiscale Modeling of Many-Body Polarization
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Analysis of SO2 Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO2 Removal
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σ-Hole and LP-Hole Interactions of Pnicogen···Pnicogen Homodimers under the External Electric Field Effect: A Quantum Mechanical Study
inferred← citeshttps://doi.org/10.1021/acsomega.5c07079openalex-snapshot
Computationally Efficient Yet Quantitatively Accurate Scaled MP2 Protocols for the Prediction of Weak Interaction Energies in Complex Biological Systems
inferred← citeshttps://doi.org/10.1021/acsphyschemau.5c00149openalex-snapshot
The Role of Charge Resonances in the Benzene Dimer
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Directional Ionic Bonds
inferred← citeshttps://doi.org/10.1021/jacs.4c13291openalex-snapshot
Substituent and Heteroatom Effects on π–π Interactions: Evidence That Parallel-Displaced π-Stacking is Not Driven by Quadrupolar Electrostatics
inferred← citeshttps://doi.org/10.1021/jacs.5c22565openalex-snapshot
Chiral Cyclic Hypervalent Iodine(III) for Halogen Bonding–Mediated Dimerization and Modulable Chirality Induction in Solution
inferred← citeshttps://doi.org/10.1021/jacs.6c00921openalex-snapshot
The Nodal Structure of π-Orbitals Is Mapped in the Interaction Energy of π-Stacked Acene Dimers
inferred← citeshttps://doi.org/10.1021/jacs.6c03371openalex-snapshot
Rethinking the Terms “π-Stacking” and “π–π Stacking” Again: A Proposal to Clarify the Language of Aromatic Interactions
inferred← citeshttps://doi.org/10.1021/jacsau.5c00842openalex-snapshot
Unraveling the Catalytic Mechanism and Substrate Selectivity of HDAC10: A Dual-Filter Approach for Polyamine Deacetylation
inferred← citeshttps://doi.org/10.1038/s41598-024-60741-zopenalex-snapshot
Experimental detection of the diamino-pentazolium cation and theoretical exploration of derived high energy materials
inferred← citeshttps://doi.org/10.1038/s41598-025-10722-7openalex-snapshot
The π–π architectures reveal a hidden quantum code linking aromaticity to light interaction
inferred← citeshttps://doi.org/10.1038/s42004-024-01329-6openalex-snapshot
Origin of the intermolecular forces that produce donor–acceptor stacks in π-conjugated charge-transfer complexes
inferred← citeshttps://doi.org/10.1038/s42004-025-01716-7openalex-snapshot
Rovibrational dynamics of the quasistructural N2 dimer
inferred← citeshttps://doi.org/10.1039/d0cp05039copenalex-snapshot
Reinterpreting π-stacking
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/d1sc03733aopenalex-snapshot
Manifold dynamic non-covalent interactions for steering molecular assembly and cyclization
inferred← citeshttps://doi.org/10.1039/d4ta09136aopenalex-snapshot
Synergistic effects of red- and blue-shifting hydrogen bonds in CL-20 host–guest systems: counteracting hyperconjugation to enhance stability
inferred← citeshttps://doi.org/10.1039/d5ce00888copenalex-snapshot
Divergent noncovalent interactions of isomeric nitrile and isocyanide groups in selenodiazole–triazole cocrystals: σ-hole chalcogen bonding versus π–π stacking
inferred← citeshttps://doi.org/10.1039/d5dd00508fopenalex-snapshot
DBMLFF: linear scaling machine learning force fields via electron density decomposition for molecular electrolytes
inferred← citeshttps://doi.org/10.1039/d5ra04351dopenalex-snapshot
MD-enhanced DFT investigation of β-cyclodextrin as drug delivery system for Ampyra drug
inferred← citeshttps://doi.org/10.1063/5.0005093openalex-snapshot
SAPT codes for calculations of intermolecular interaction energies
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P SI4 1.4: Open-source software for high-throughput quantum chemistry
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AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
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Nonapproximated third-order exchange induction energy in symmetry-adapted perturbation theory
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Intermolecular interactions in optical cavities: An ab initio QED study
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CLIFF: A component-based, machine-learned, intermolecular force field
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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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Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM+][OAc−]
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The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π–π interactions by water
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A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules
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A computational inspection of the dissociation energy of mid-sized organic dimers
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Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals
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Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions
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Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods
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Ab initio dispersion potentials based on physics-based functional forms with machine learning
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Perfluoroaryl⋯aryl interaction: The most important subset of π -hole⋯ π bonding
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Kohn–Sham fragment energy decomposition analysis
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Optimization of damping function parameters for -D3 and -D4 dispersion models for Hartree–Fock based symmetry-adapted perturbation theory
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Electrostatically embedded symmetry-adapted perturbation theory
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Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale
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Levels of symmetry-adapted perturbation theory (SAPT). II. Convergence of interaction energy components
inferred← citeshttps://doi.org/10.1063/5.0323219openalex-snapshot
Third-order exchange-induction-dispersion energy in symmetry-adapted perturbation theory without single-exchange approximation
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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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Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation
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Analysis of the nature of the hydrogen bonding and cooperative effect in acid-water clusters from a theoretical perspective
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Incorrect asymptotics of dispersion energy in dispersion-augmented density functional approximations
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Surveying the ground electronic state potential energy surface of the ‘mysterious’ CO dimer
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Understanding the role of short- and long-range intermolecular interactions in novel computational drug discovery
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Enantioselectivity from inelastic electron tunnelling through a chiral sensor
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Quasiparticle states of hexagonal BN: A van der Waals density functional study
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More quantum chemistry with fewer qubits
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High energy and thermal transport of tin ions in an extreme ultraviolet lithography source
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Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development
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The Quantum Electronic Partitioning as Modernization in the Studies of the Intermolecular Interactions
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Machine Learning Spectroscopy Based on Group Contribution and Molecule Contribution Methods
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Quantum chemical simulation of hydrogen adsorption in pores: A study by DFT, SAPT0 and IGM methods
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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
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Density functional theory for van der Waals complexes: Size matters
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Density functional theory for van der Waals complexes: Size matters
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van der Waals Radii of Free and Bonded Atoms From Hydrogen (Z=1) to Oganesson (Z=118)
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-m3rtp-v2openalex-snapshot
van der Waals Radii of Free and Bonded Atoms From Hydrogen (Z=1) to Oganesson (Z=118)
inferred← citeshttps://doi.org/10.26434/chemrxiv.14213816openalex-snapshot
A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-2xj10-v2openalex-snapshot
A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-xrht0openalex-snapshot
Interaction Energy Analysis of Monovalent Inorganic Anions in Bulk Water Versus Air/Water Interface
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-xrht0-v2openalex-snapshot
Interaction Energy Analysis of Monovalent Inorganic Anions in Bulk Water Versus Air/Water Interface
inferred← citeshttps://doi.org/10.3390/bioengineering11010051openalex-snapshot
A Machine Learning Force Field for Bio-Macromolecular Modeling Based on Quantum Chemistry-Calculated Interaction Energy Datasets
inferred← citeshttps://doi.org/10.3390/catal12050561openalex-snapshot
Study of Intermolecular Interaction between Small Molecules and Carbon Nanobelt: Electrostatic, Exchange, Dispersive and Inductive Forces
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/ijms21217908openalex-snapshot
Parametrizing the Spatial Dependence of 1H NMR Chemical Shifts in π-Stacked Molecular Fragments
inferred← citeshttps://doi.org/10.3390/ijms232415773openalex-snapshot
A Cost Effective Scheme for the Highly Accurate Description of Intermolecular Binding in Large Complexes
inferred← citeshttps://doi.org/10.3390/ijms241713324openalex-snapshot
Halogen Bonding Involving Isomeric Isocyanide/Nitrile Groups
inferred← citeshttps://doi.org/10.3390/ijms241713349openalex-snapshot
On the Intermolecular Interactions in Thiophene-Cored Single-Stacking Junctions
inferred← citeshttps://doi.org/10.3390/ijms25010602openalex-snapshot
Reliable Dimerization Energies for Modeling of Supramolecular Junctions
inferred← citeshttps://doi.org/10.3390/ijms25158272openalex-snapshot
Revisiting the Most Stable Structures of the Benzene Dimer
inferred← citeshttps://doi.org/10.3390/ijms251910762openalex-snapshot
On the Potential Energy Surface of the Pyrene Dimer
inferred← citeshttps://doi.org/10.3390/ma17112689openalex-snapshot
The Interactions between Ionic Liquids and Lithium Polysulfides in Lithium–Sulfur Batteries: A Systematic Density Functional Theory Study
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