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Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Molecular Quantum Electrodynamics
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Ab initio computations close to the one-particle basis set limit on the weakly bound van der Waals complexes benzene–neon and benzene–argon
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A density-functional study of the intermolecular interactions of benzene
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Optimized effective potential in finite-basis-set treatment
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Van der Waals Density Functional for Layered Structures
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inferred← citeshttps://doi.org/10.1016/j.susc.2022.122226openalex-snapshot
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2
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van der Waals interactions in sterically crowded disilenes
inferred← citeshttps://doi.org/10.1016/s0065-3276(08)00404-8openalex-snapshot
Chapter 4 Reflections on Formal Density Functional Theory
inferred← citeshttps://doi.org/10.1016/s0898-8838(10)62003-xopenalex-snapshot
Theoretical Investigation of Solvent Effects and Complex Systems: Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry
inferred← citeshttps://doi.org/10.1021/acs.biochem.5b01263openalex-snapshot
Carnosine and Homocarnosine Degradation Mechanisms by the Human Carnosinase Enzyme CN1: Insights from Multiscale Simulations
inferred← citeshttps://doi.org/10.1021/acs.cgd.2c00419openalex-snapshot
Verification of the Accuracy and Efficiency of Dispersion-Corrected Density Functional Theory Methods to Describe the Lattice Structure and Energy of Energetic Cocrystals
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b04190openalex-snapshot
Tuning Intermolecular Interactions with Nanostructured Environments
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.5b00648openalex-snapshot
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
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.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.chemrev.8b00239openalex-snapshot
Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00007openalex-snapshot
Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b01030openalex-snapshot
Bond Network Topology and Antiferroelectric Order in Cuprice CuOH
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01895openalex-snapshot
Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00988openalex-snapshot
Structure and Dynamics of the CRISPR–Cas9 Catalytic Complex
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00102openalex-snapshot
Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems
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.3c01013openalex-snapshot
Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations
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.6b00305openalex-snapshot
Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00223openalex-snapshot
Linear-Scaling and Memory-Efficient Implementation of van-der-Waals Interaction (DFT-D3) for Large Systems
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.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.7b00624openalex-snapshot
Accurate Modeling of Water Clusters with Density-Functional Theory Using Atom-Centered Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01157openalex-snapshot
Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00078openalex-snapshot
Statistical Analysis of Semiclassical Dispersion Corrections
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00174openalex-snapshot
Torsional Potentials of Glyoxal, Oxalyl Halides, and Their Thiocarbonyl Derivatives: Challenges for Popular Density Functional Approximations
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00484openalex-snapshot
Toward a Reliable Description of the Lattice Vibrations in Organic Molecular Crystals: The Impact of van der Waals Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00831openalex-snapshot
Application of the ChIMES Force Field to Nonreactive Molecular Systems: Water at Ambient Conditions
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00627openalex-snapshot
Gaussian Process-Based Refinement of Dispersion Corrections
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c02909openalex-snapshot
Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c03387openalex-snapshot
Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N–H Vibrational Probe from FPMD Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b02809openalex-snapshot
Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b03842openalex-snapshot
Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)–Phenanthroline Complexes
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c05866openalex-snapshot
Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c06185openalex-snapshot
Going beyond Radial Hydration Models: The Hidden Structures of Chloride and Iodide Aqua Ions Revealed by the Use of Lone Pairs
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b10636openalex-snapshot
Hidden Hydration Structure of Halide Ions: an Insight into the Importance of Lone Pairs
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b01054openalex-snapshot
XANES Reveals the Flexible Nature of Hydrated Strontium in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c09207openalex-snapshot
Accounting for Dispersion Effects in the DFT Framework of Electrocatalysis: A Hybrid Solvation Model-Based Case Study of the Oxygen Reduction Reaction
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c05747openalex-snapshot
Hydroxide Diffusion in Functionalized Cylindrical Nanopores as Idealized Models of Anion Exchange Membrane Environments: An Ab Initio Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c01248openalex-snapshot
Nature of Interlayer Bonds in Two-Dimensional Materials
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b06415openalex-snapshot
RDX Compression, α→ γ Phase Transition, and Shock Hugoniot Calculations from Density-Functional-Theory-Based Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c03126openalex-snapshot
London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene Monolayers
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c01221openalex-snapshot
Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b02174openalex-snapshot
Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b00535openalex-snapshot
Quantifying Electron Correlation of the Chemical Bond
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b01501openalex-snapshot
Dynamic Disorder and Potential Fluctuation in Two-Dimensional Perovskite
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b03316openalex-snapshot
How do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?
inferred← citeshttps://doi.org/10.1021/acsomega.7b01996openalex-snapshot
Interstitial Voids and Resultant Density of Liquid Water: A First-Principles Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/ar500144sopenalex-snapshot
Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond
inferred← citeshttps://doi.org/10.1021/bi400093yopenalex-snapshot
Computational, Structural, and Kinetic Evidence That Vibrio vulnificus FrsA Is Not a Cofactor-Independent Pyruvate Decarboxylase
inferred← citeshttps://doi.org/10.1021/bi500050kopenalex-snapshot
A Mechanochemical Switch to Control Radical Intermediates
inferred← citeshttps://doi.org/10.1021/ci100329zopenalex-snapshot
Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in CytochromecPeroxidase
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/cr200107zopenalex-snapshot
Challenges for Density Functional Theory
inferred← citeshttps://doi.org/10.1021/cr3003054openalex-snapshot
Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments
inferred← citeshttps://doi.org/10.1021/cr500628bopenalex-snapshot
Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
inferred← citeshttps://doi.org/10.1021/ct050065yopenalex-snapshot
An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding
inferred← citeshttps://doi.org/10.1021/ct050122nopenalex-snapshot
A Theoretical Investigation of the Geometries and Binding Energies of Molecular Tweezer and Clip Host−Guest Systems
inferred← citeshttps://doi.org/10.1021/ct1000846openalex-snapshot
Using Nonempirical Semilocal Density Functionals and Empirical Dispersion Corrections to Model Dative Bonding in Substituted Boranes
inferred← citeshttps://doi.org/10.1021/ct1001494openalex-snapshot
A System-Dependent Density-Based Dispersion Correction
inferred← citeshttps://doi.org/10.1021/ct100384fopenalex-snapshot
Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations
inferred← citeshttps://doi.org/10.1021/ct100389dopenalex-snapshot
Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle−Salvetti Correlation Density Functionals
inferred← citeshttps://doi.org/10.1021/ct100412fopenalex-snapshot
Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
inferred← citeshttps://doi.org/10.1021/ct2000556openalex-snapshot
Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential
inferred← citeshttps://doi.org/10.1021/ct200602xopenalex-snapshot
Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
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