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Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
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Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description
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Orientation effects on C2(5)-C2ʹ(5ʹ) linked bioxazole isomers synthesized via regioselective and sequential C H arylation
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Ferrocene at 75: lessons from fifteen years of experiment–theory convergence
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Adsorption of a wide variety of antibiotics on graphene-based nanomaterials: A modelling study
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Can DFT and ab initio methods adequately describe binding energies in strongly interacting C6X6⋯C2X π–π complexes?
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S⋯N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study
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On the applicability of the MP2.5 approximation for open-shell systems. Case study of atmospheric reactivity
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Computational study of interactions of the uracil molecule with the F- and O 2 - hard anions
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Optimizing the basis set extrapolation parameter for weak interaction energy calculations using density functional theory
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Convergence of attenuated second order Møller–Plesset perturbation theory towards the complete basis set limit
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CLB18: A new structural database with unusual carbon–carbon long bonds
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Enhanced semiempirical QM methods for biomolecular interactions
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Graphene-BN-organic nanoflake complexes: DFT, IGM and SAPT0 insights
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Mixing temperature optimization and modification mechanism of medical masks modified asphalt: Insights from computational chemistry
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Phosphatidylcholine in the tear film of the eye: Enhanced topical delivery of fluorometholone to the eye
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Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials
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Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis
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Host-guest interaction between tyrosine and β-cyclodextrin: Molecular modeling and nuclear studies
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Assessment of adsorption behavior of 5-fluorouracil and pyrazinamide on carbon nitride and folic acid-conjugated carbon nitride nanosheets for targeting drug delivery
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127227openalex-snapshot
Halogen interactions in dinuclear copper(II) 2,4-dibromophenoxyacetate – crystal structure and quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131890openalex-snapshot
Synthesis, single crystal, characterization and computational study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.141705openalex-snapshot
Design, synthesis, and biological evaluation of benzo[d]oxazole-2-thio and oxazolo[4,5-b]pyridine-2-thio derivatives: molecular docking, POM analysis, in silico pharmacokinetics, and pharmacophore insights for antitumor, GPCR, and kinase targets
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Amphetamine and methamphetamine adsorption on graphene surface; Insights toward detection applications; A comparative dispersion-corrected DFT study
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Machine learning accelerates quantum mechanics predictions of molecular crystals
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Encapsulation of anticancer drug doxorubicin inside dendritic macromolecular cavities: First-principles benchmarks
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Physical adsorption of hydrogen molecules on single-walled carbon nanotubes and carbon-boron-nitrogen heteronanotubes: A comparative DFT study
inferred← citeshttps://doi.org/10.1021/acs.accounts.1c00387openalex-snapshot
Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory
inferred← citeshttps://doi.org/10.1021/acs.accounts.3c00538openalex-snapshot
Cluster-in-Molecule Local Correlation Method for Dispersion Interactions in Large Systems and Periodic Systems
inferred← citeshttps://doi.org/10.1021/acs.cgd.5b01807openalex-snapshot
Experimental and Theoretical Study for the Assessment of the Conformational Stability of Polymethylene-Bridged Heteroaromatic Dimers: A Case of Unprecedented Folding
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00846openalex-snapshot
Recognition in the Domain of Molecular Chirality: From Noncovalent Interactions to Separation of Enantiomers
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.5b00526openalex-snapshot
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00584openalex-snapshot
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00648openalex-snapshot
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00652openalex-snapshot
Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00446openalex-snapshot
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01127openalex-snapshot
An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01987openalex-snapshot
Quick-and-Easy Validation of Protein–Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00243openalex-snapshot
First-Principles Molecular Structure Search with a Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00059openalex-snapshot
Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00600openalex-snapshot
Efficient Reduced-Scaling Second-Order Møller–Plesset Perturbation Theory with Cholesky-Decomposed Densities and an Attenuated Coulomb Metric
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00715openalex-snapshot
Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00831openalex-snapshot
Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00934openalex-snapshot
Low-Scaling Tensor Hypercontraction in the Cholesky Molecular Orbital Basis Applied to Second-Order Møller–Plesset Perturbation Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01077openalex-snapshot
Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01306openalex-snapshot
Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00280openalex-snapshot
OO-REMP: Approaching Chemical Accuracy with Second-Order Perturbation Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00542openalex-snapshot
Extrapolating DFT Toward the Complete Basis Set Limit: Lessons from the PBE Family of Functionals
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.1c01206openalex-snapshot
Gradient Expansions for the Large-Coupling Strength Limit of the Møller–Plesset Adiabatic Connection
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01264openalex-snapshot
Inclusion of More Physics Leads to Less Data: Learning the Interaction Energy as a Function of Electron Deformation Density with Limited Training Data
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01295openalex-snapshot
Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies
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.2c00215openalex-snapshot
Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application in F12 Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00231openalex-snapshot
Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing Units
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00366openalex-snapshot
Assessment of the Second-Order Statically Screened Exchange Correction to the Random Phase Approximation for Correlation Energies
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00661openalex-snapshot
Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c01201openalex-snapshot
Toward Pair Atomic Density Fitting for Correlation Energies with Benchmark Accuracy
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00347openalex-snapshot
TURBOMOLE: Today and Tomorrow
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00717openalex-snapshot
Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00861openalex-snapshot
Benchmark Data Set of Crystalline Organic Semiconductors
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00896openalex-snapshot
Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT.
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00193openalex-snapshot
Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive RI-MP2-F12 Term
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00689openalex-snapshot
Correcting Dispersion Corrections with Density-Corrected DFT
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00777openalex-snapshot
Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01105openalex-snapshot
Smoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction Model
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.4c01330openalex-snapshot
PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01512openalex-snapshot
Another Angle on Benchmarking Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01540openalex-snapshot
Efficient Implementation of the Random Phase Approximation with Domain-Based Local Pair Natural Orbitals
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01694openalex-snapshot
The Atomic Density-Based Tight-Binding (aTB) Model: A Robust and Accurate Semiempirical Method Parametrized for H–Ra; Applied to Structures, Vibrational Frequencies, Noncovalent Interactions, and Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00002openalex-snapshot
Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00044openalex-snapshot
Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00281openalex-snapshot
Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00296openalex-snapshot
Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01156openalex-snapshot
Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00534openalex-snapshot
Regularized Second-Order Møller–Plesset Theory: Linear Scaling Implementation and Assessment on Large-Molecule Problems
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01874openalex-snapshot
Formulation of an Efficient O( M 4 )-Scaling Explicitly Correlated MP2-F12 Correction by Combining Numerical Quadrature with Density Fitting and CABS-RI
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01910openalex-snapshot
Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO–CCSDTQ)
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02184openalex-snapshot
A Linear-Scaling Integral-Direct Explicitly Correlated Second-Order Møller–Plesset Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00298openalex-snapshot
Exchange–Correlation Effects for Noncovalent Interactions in Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00305openalex-snapshot
Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00732openalex-snapshot
An Integral-Direct Linear-Scaling Second-Order Møller–Plesset Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00775openalex-snapshot
Noncovalent Interactions in Specific Recognition Motifs of Protein–DNA Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00936openalex-snapshot
Improved Polarizable Dipole–Dipole Interaction Model for Hydrogen Bonding, Stacking, T-Shaped, and X–H···π Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01235openalex-snapshot
Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00347openalex-snapshot
An Improved Size-Consistent Second-Order Brillouin–Wigner Perturbation Theory: Which Desirable Properties Are Compatible with Unconditional Size-Consistency and Optimized Chemical Accuracy?
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00758openalex-snapshot
Linear-Scaling Asymmetric Triples Correction through the Solution of the DLPNO–CCSD Lambda Equations: DLPNO–CCSD(T)Λ
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c01446openalex-snapshot
Comparing Symmetry-Adapted Perturbation Theory to Intermolecular Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00118openalex-snapshot
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements ( Z = 1–86)
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00300openalex-snapshot
Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00365openalex-snapshot
Accurate DFT-D3 Calculations in a Small Basis Set
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00554openalex-snapshot
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00629openalex-snapshot
Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00799openalex-snapshot
Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01074openalex-snapshot
Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01141openalex-snapshot
Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals
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.8b00114openalex-snapshot
Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00177openalex-snapshot
Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01098openalex-snapshot
Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12]
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01203openalex-snapshot
Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00425openalex-snapshot
HFLD: A Nonempirical London Dispersion-Corrected Hartree–Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00511openalex-snapshot
Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00854openalex-snapshot
A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00860openalex-snapshot
Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01176openalex-snapshot
Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules
inferred← citeshttps://doi.org/10.1021/acs.joc.8b02436openalex-snapshot
Hydrogen-Bond-Dependent Conformational Switching: A Computational Challenge from Experimental Thermochemistry
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c02130openalex-snapshot
Semiclassical Dispersion Corrections Efficiently Improve Multiconfigurational Theory with Short-Range Density-Functional Dynamic Correlation
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c05360openalex-snapshot
Density Functional Study on the Fundamental and Valence Excited States of Dibromine in T, P, and H Clathrate Cages
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01193openalex-snapshot
Double Hybrids and Noncovalent Interactions: How Far Can We Go?
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01421openalex-snapshot
Coupled Cluster Benchmarking of Large Noncovalent Complexes in L7 and S12L as Well as the C60 Dimer, DNA–Ellipticine, and HIV–Indinavir
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c02032openalex-snapshot
Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP
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.2c06407openalex-snapshot
Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer n-Alkane Chains
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c02773openalex-snapshot
Low-Scaling, Efficient and Memory Optimized Computation of Nuclear Magnetic Resonance Shieldings within the Random Phase Approximation Using Cholesky-Decomposed Densities and an Attenuated Coulomb Metric
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02316openalex-snapshot
Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in Molpro
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02388openalex-snapshot
Fast and Reliable Evaluation of Intermolecular Interactions with Second-Order Møller–Plesset Perturbation Theory and Small Basis Set
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c03203openalex-snapshot
Diagrammatic Simplification of Linearized Coupled Cluster Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12232openalex-snapshot
DFT Modeling of Cross-Linked Polyethylene: Role of Gold Atoms and Dispersion Interactions
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b06536openalex-snapshot
Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b08644openalex-snapshot
Performance of Tao–Mo Semilocal Functional with rVV10 Dispersion-Correction: Influence of Different Correlation
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c08507openalex-snapshot
Separating Enthalpic, Configurational, and Solvation Entropic Components in Host–Guest Binding: Application to Cucurbit[7]uril Complexes through a Full In Silico Approach via Water Nanodroplets
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c00480openalex-snapshot
Significance of the dispersion force for ferroelectric switching in ZnO and related materials
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b11173openalex-snapshot
Deciphering the Impact of Surface Defects and Functionalization on the Binding Strength and Electronic Properties of Graphene–Polypyrrole Nanocomposites: A First-Principles Approach
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c01930openalex-snapshot
Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c01157openalex-snapshot
Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection
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