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Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Density functionals for the Yukawa electron‐electron interaction
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Correlation energies in the spin-density functional formalism
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Statistical exchange for electron in shell and theXα method
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On the calculation of correlation energies in the spin-density functional formalism
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functions
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On the prediction of band gaps from hybrid functional theory
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Combining long-range configuration interaction with short-range density functionals
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Ab initio molecular orbital theory
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Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
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Two-Dimensional Scan of the Performance of Generalized Gradient Approximations with Perdew–Burke–Ernzerhof-Like Enhancement Factor
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Spline Implementation of Generalized Gradient Approximations to the Exchange-Correlation Functional and Study of the Sensitivity of Density Functional Accuracy to Localized Domains of the Reduced Density Gradient
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Range-Separated Exchange Functionals with Slater-Type Functions
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Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
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Regularized Gradient Expansion for Atoms, Molecules, and Solids
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
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Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
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Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
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Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
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Trends in R−X Bond Dissociation Energies (R = Me, Et, i -Pr, t -Bu; X = H, CH 3 , OCH 3 , OH, F): A Surprising Shortcoming of Density Functional Theory
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High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers
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Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases
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Development of New Exchange-Correlation Functionals. 2
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Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
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M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
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Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
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Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
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Density functional theory for transition metals and transition metal chemistry
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Validation of electronic structure methods for isomerization reactions of large organic molecules
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A new parametrization of exchange–correlation generalized gradient approximation functionals
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Jacob’s ladder of density functional approximations for the exchange-correlation energy
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Hybrid functionals based on a screened Coulomb potential
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Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
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Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
inferredcites →https://doi.org/10.1063/1.2126975openalex-snapshot
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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Systematic optimization of long-range corrected hybrid density functionals
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Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
inferredcites →https://doi.org/10.1063/1.2953701openalex-snapshot
Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree–Fock-type exchange introduce excitonic effects?
inferredcites →https://doi.org/10.1063/1.2955460openalex-snapshot
Accurate solid-state band gaps via screened hybrid electronic structure calculations
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Calculation of semiconductor band gaps with the M06-L density functional
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Variable Lieb–Oxford bound satisfaction in a generalized gradient exchange-correlation functional
inferredcites →https://doi.org/10.1063/1.3663871openalex-snapshot
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
inferredcites →https://doi.org/10.1063/1.3698285openalex-snapshot
Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
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Density functional calculations of molecular bond energies
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
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Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
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Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
inferredcites →https://doi.org/10.1063/1.475428openalex-snapshot
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
inferredcites →https://doi.org/10.1080/00268970010018431openalex-snapshot
Left-right correlation energy
inferredcites →https://doi.org/10.1080/00268979609484488openalex-snapshot
Coulomb-attenuated exchange energy density functionals
inferredcites →https://doi.org/10.1088/0953-8984/20/6/064201openalex-snapshot
Hybrid functionals applied to extended systems
inferredcites →https://doi.org/10.1088/0953-8984/24/14/145504openalex-snapshot
Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional
inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
Self-Consistent Equations Including Exchange and Correlation Effects
inferredcites →https://doi.org/10.1103/physrev.165.18openalex-snapshot
Correlation Energy of an Electron Gas with a Slowly Varying High Density
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Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Nonuniform coordinate scaling requirements in density-functional theory
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Ground-state correlation energies for atomic ions with 3 to 18 electrons
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Expansions of density functionals in terms of homogeneous functionals:Justification and nonlocal representation of the kinetic energy, exchange energy,and classical Coulomb repulsion energy for atoms
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Kohn-Sham exchange potential exact to first order in ρ(K→)/ ρ0
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Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Pseudopotentials for non-local-density functionals
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Gradient-corrected pseudopotential calculations in semiconductors
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Accurate and simple analytic representation of the electron-gas correlation energy
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Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
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Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method
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Functional designed to include surface effects in self-consistent density functional theory
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Assessing the performance of recent density functionals for bulk solids
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Systematic investigation of a family of gradient-dependent functionals for solids
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Generalized gradient approximation bridging the rapidly and slowly varying density regimes: A PBE-like functional for hybrid interfaces
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Construction of an optimal GGA functional for molecules and solids
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]
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Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
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Nonuniform Scaling Applied to Surface Energies of Transition Metals
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Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
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Generalized Gradient Approximation Made Simple
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Comment on “Generalized Gradient Approximation Made Simple”
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Perdew, Burke, and Ernzerhof Reply:
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Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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Benchmark study of DFT and composite methods for bond dissociation energies in argon compounds
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Can density functional theory ‘Cope’ with highly fluxional shapeshifting molecules?
inferred← citeshttps://doi.org/10.1016/j.chemphys.2025.112712openalex-snapshot
How perfluorination alters PAH stability: Benchmarking DFT with CCSD(T) isomerization energies of perfluorinated PAHs
inferred← citeshttps://doi.org/10.1016/j.cocom.2025.e01035openalex-snapshot
Selection criteria to parametrize the ab initio solid–liquid method for predicting melting temperatures
inferred← citeshttps://doi.org/10.1016/j.cocom.2025.e01047openalex-snapshot
Pressure-guided band gap tuning from the ultraviolet to the visible region and enhancing optoelectronic features of inorganic AMgCl3 (A = Ga, In, and Tl) perovskites
inferred← citeshttps://doi.org/10.1016/j.commatsci.2022.111873openalex-snapshot
The electronic, mechanical properties and in-plane negative Poisson’s ratio in novel pentagonal NiX2 (X = S, Se, Te) monolayers with strong anisotropy: A first-principles prediction
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.02.030openalex-snapshot
Assessment of various density functionals for intermolecular N→Sn interactions: The test case of trimethyltin cyanide dimer
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.10.028openalex-snapshot
Assessment of various density functionals for intermolecular N→Sn interactions: The test case of poly(trimethyltin cyanide)
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.06.018openalex-snapshot
A comparative examination of density functional performance against the ISOL24/11 isomerization energy benchmark
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.07.003openalex-snapshot
Choosing a density functional for static molecular polarizabilities
inferred← citeshttps://doi.org/10.1016/j.cplett.2016.11.042openalex-snapshot
Structural flexibility of DABCO. Ab initio and DFT benchmark study
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.01.038openalex-snapshot
Computational prediction of the pKas of small peptides through Conceptual DFT descriptors
inferred← citeshttps://doi.org/10.1016/j.ensm.2026.105286openalex-snapshot
Pseudo graphitic mesoporous hard carbon via rapid pyrolysis for advanced sodium-ion battery anodes
inferred← citeshttps://doi.org/10.1016/j.flatc.2025.100930openalex-snapshot
Thickness- tuned band engineering for efficient photodetection in 2D CuInP2Se6
inferred← citeshttps://doi.org/10.1016/j.fuproc.2025.108312openalex-snapshot
Effect of transition metal on the physical and hydrogen storage properties of the dynamically stable novel ARhH3 (A = Mg, Ca, and Sr) hydrides for solid-state hydrogen storage application: A DFT and AIMD study
inferred← citeshttps://doi.org/10.1016/j.heliyon.2023.e14279openalex-snapshot
Recent advances in density functional theory approach for optoelectronics properties of graphene
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2025.02.471openalex-snapshot
Theoretical insights into novel RbMH3 (M = Zn, Nb, and Ru) cubic perovskites for hydrogen storage applications: A first-principles DFT Study
inferred← citeshttps://doi.org/10.1016/j.inoche.2017.04.025openalex-snapshot
Unraveling the formation mechanism of subphthalocyanine. Density functional theory studies
inferred← citeshttps://doi.org/10.1016/j.inoche.2025.115712openalex-snapshot
Comprehending the substituent influences: A density functional theory research concerning homolytic Fe C bond energies of m-G-C6H4CH2Fe(CO)2(η5-C5H5) and m-G-C6H4(H)(CN)CFe(CO)2(η5-C5H5)
inferred← citeshttps://doi.org/10.1016/j.intermet.2024.108311openalex-snapshot
Comprehensive investigation of half Heusler alloy: Unveiling structural, electronic, magnetic, mechanical, thermodynamic, and transport properties
inferred← citeshttps://doi.org/10.1016/j.jelechem.2019.113691openalex-snapshot
Fluorination effect on electrochemistry of dibutyl viologen in aqueous solution
inferred← citeshttps://doi.org/10.1016/j.jics.2022.100527openalex-snapshot
A quantum chemistry study on C–H homolytic bond dissociation enthalpies of five-membered and six-membered heterocyclic compounds
inferred← citeshttps://doi.org/10.1016/j.jics.2023.101114openalex-snapshot
Theoretical study on the P–N bond dissociation enthalpy in phosphamide and phosphoramidate flame retardants
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109456openalex-snapshot
Benchmark of DFT methods and QTAIM analysis of acetone clusters: Structure, stability and non-covalent interactions
inferred← citeshttps://doi.org/10.1016/j.jpcs.2025.113286openalex-snapshot
Niobium based ferromagnetic half metals NbMnZ (Z=As, Sb and Bi) for thermoelectric and spintronics applications-materials computations
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2026.133078openalex-snapshot
DFT-based exploration of structural, electronic, and optical properties, MD, population analysis of M3TlBr6 (M = Na, K, Cs, Fr) vacancy order double perovskite using CASTEP
inferred← citeshttps://doi.org/10.1016/j.mcat.2021.111896openalex-snapshot
A DFT study on the mechanism for polymerization of δ-valerolactone initiated by N-heterocyclic carbene (NHC) catalysts
inferred← citeshttps://doi.org/10.1016/j.microc.2025.115112openalex-snapshot
Synthesis and characterization of a novel fluorescent composite of triazine organic framework (TOF) and silicon quantum dots as a promising sensor of vitamin B12
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.09.116openalex-snapshot
Encapsulation of creatinine within aryl extended calix[4]pyrrole derivatives: Insights from theory
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127785openalex-snapshot
Experimental and theoretical study of Atriplex halimus L. leaves extract as an ecologic corrosion inhibitor for XC38 carbon steel in an HCl environment
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.11.061openalex-snapshot
Chemical synthesis, spectroscopic studies, chemical reactivity properties and bioactivity scores of an azepin-based molecule
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.07.109openalex-snapshot
Host-guest interactions accompanying the cationic nitrogen heterocyclic guests encapsulation within pillar[5]arene: A theoretical research
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132431openalex-snapshot
Two Schiff-base fluorescent-colorimetric probes based on naphthaldehyde and aminobenzoic acid for selective detection of Al3+, Fe3+ and Cu2+ ions
inferred← citeshttps://doi.org/10.1016/j.mser.2024.100825openalex-snapshot
Density functional theory and molecular dynamics simulations for resistive switching research
inferred← citeshttps://doi.org/10.1016/j.mssp.2024.109215openalex-snapshot
Intrinsic mechanism for negative large out of plane piezoelectricity of monolayer NaSnP
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2020.101338openalex-snapshot
DFT study on the mechanism of methanol decomposition catalyzed by Mo-CNTs
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2024.109906openalex-snapshot
Exploring potential of lead-free KSn0.5Ge0.5I3 based perovskite solar cell: A combined first-principle DFT and SCAPS-1D study
inferred← citeshttps://doi.org/10.1016/j.nxnano.2026.100748openalex-snapshot
Microwave-assisted versus conventional green synthesis of CuO nanoparticles: A DFT-guided structure–property–performance relationship
inferred← citeshttps://doi.org/10.1016/j.physb.2019.411677openalex-snapshot
Theoretical investigation of structural, magnetic and elastic properties of half Heusler LiCrZ (Z = P, As, Bi, Sb) alloys
inferred← citeshttps://doi.org/10.1016/j.seppur.2025.133418openalex-snapshot
Dual-site doping of PET-derived carbon quantum dots with alkali-earth and transition metals for adsorption of PFOS, ibuprofen, sucralose, and decabromodiphenyl oxide
inferred← citeshttps://doi.org/10.1016/j.softx.2017.11.002openalex-snapshot
Recent developments in libxc — A comprehensive library of functionals for density functional theory
inferred← citeshttps://doi.org/10.1016/j.solener.2025.113334openalex-snapshot
Optoelectronic evaluation of SrMnO3 cubic perovskite for prospective visible light solar photovoltaic application
inferred← citeshttps://doi.org/10.1016/j.susc.2024.122596openalex-snapshot
A comparative DFT study on NO2 adsorption and sensing activities of pristine, reduced and Pr3+-doped CeO2 (110) surface
inferred← citeshttps://doi.org/10.1016/j.tetlet.2018.12.042openalex-snapshot
The DFT study on Rh–C bond dissociation enthalpies of (iminoacyl)rhodium(III)hydride and (iminoacyl)rhodium(III)alkyl
inferred← citeshttps://doi.org/10.1016/j.tsf.2026.140971openalex-snapshot
In-situ optical emission spectroscopy guided control of thin-film growth and band engineering of AlN and AlN/4H-SiC heterojunction
inferred← citeshttps://doi.org/10.1021/acs.accounts.7b00400openalex-snapshot
Mechanism of Rhodium-Catalyzed C–H Functionalization: Advances in Theoretical Investigation
inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00297openalex-snapshot
The Analysis of Electron Densities: From Basics to Emergent 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.6b00458openalex-snapshot
Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00193openalex-snapshot
Combining Wave Function Methods with Density Functional Theory for Excited States
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c03373openalex-snapshot
Accurate Prediction of Mössbauer Hyperfine Parameters in Bis-Axially Coordinated Iron(II) Phthalocyanines Using Density Functional Theory Calculations: A Story of a Single Orbital Revealed by Natural Bond Orbital Analysis
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c00897openalex-snapshot
Role of MCD and Mössbauer Spectroscopy in the Explanation of the Properties of a Highly Soluble (μ-Oxo)bis[tetra(tert-butyl)(phthalocyaninato)iron(III)] Complex, Its Pyridine Adduct, and Redox Forms Oxidized under Anaerobic Conditions in Non-Coordinating Solvents
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c03092openalex-snapshot
A Comprehensive Benchmark Database of Per- and Polyfluoroalkyl Substance Properties from Quantum Mechanical Methods
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.0c00320openalex-snapshot
Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00518openalex-snapshot
Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00823openalex-snapshot
Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01190openalex-snapshot
Benchmarking Magnetizabilities with Recent Density Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00474openalex-snapshot
Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00981openalex-snapshot
Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00242openalex-snapshot
Recommendation of Orbitals for G0W0 Calculations on Molecules and Crystals
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00824openalex-snapshot
SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00033openalex-snapshot
Comprehensive Theoretical Study on Four Typical Intramolecular Hydrogen Shift Reactions of Peroxy Radicals: Multireference Character, Recommended Model Chemistry, and Kinetics
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01339openalex-snapshot
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01591openalex-snapshot
Simple Linear Regression Models for Prediction of Ionization Energies, Electron Affinities, and Fundamental Gaps of Atoms and Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00081openalex-snapshot
Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3 d Transition Metals?
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00083openalex-snapshot
Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01082openalex-snapshot
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00070openalex-snapshot
Implementation of an Ellipsoidal-Cavity Field Correction for Computed Molecular Oscillator Strengths in Solution: A(nother) Benchmark Study
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01380openalex-snapshot
Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00594openalex-snapshot
[Al2O4]−, a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00999openalex-snapshot
Reinventing Density Functional Theory with Machine Learning on Integral Features
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00379openalex-snapshot
Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00627openalex-snapshot
Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00708openalex-snapshot
Modeling σ-Bond Activations by Nickel(0) Beyond Common Approximations: How Accurately Can We Describe Closed-Shell Oxidative Addition Reactions Mediated by Low-Valent Late 3d Transition Metal?
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00721openalex-snapshot
Use of Low-Cost Quantum Chemistry Procedures for Geometry Optimization and Vibrational Frequency Calculations: Determination of Frequency Scale Factors and Application to Reactions of Large Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00772openalex-snapshot
Evaluation of the Factors Impacting the Accuracy of 13C NMR Chemical Shift Predictions using Density Functional Theory─The Advantage of Long-Range Corrected Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00865openalex-snapshot
How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+?
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01252openalex-snapshot
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00311openalex-snapshot
Accuracy of TD-DFT Geometries: A Fresh Look
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00593openalex-snapshot
Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00842openalex-snapshot
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c06519openalex-snapshot
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium–Ligand Bonds
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c03846openalex-snapshot
High-Level Quantum Chemistry Reference Heats of Formation for a Large Set of C, H, N, and O Species in the NIST Chemistry Webbook and the Identification and Validation of Reliable Protocols for Their Rapid Computation
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c08091openalex-snapshot
Mechanistic Insights into the Oxidative Degradation of Formic and Oxalic Acids with Ozone and OH Radical. A Computational Rationale
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c04205openalex-snapshot
Phosphorescent Properties of Heteroleptic Ir(III) Complexes: Uncovering Their Emissive Species
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c01947openalex-snapshot
Theoretical Study on the P–C Bond Dissociation Enthalpy in 9,10-Dihydro-9-oxa-10-phosphaphenanthrene-10-oxide Flame Retardants
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c03137openalex-snapshot
Small Representative Databases for Testing and Validating Density Functionals and Other Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c07867openalex-snapshot
Binding Energy Calculations of Anthracene and Rhodamine 6G H-Type Dimers: A Comparative Study of DFT and SMD Methods
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c00476openalex-snapshot
Reliable Quantum-Chemistry Heats of Formation for an Extensive Set of C-, H-, N-, O-, F-, S-, Cl-, Br-Containing Molecules in the NIST Chemistry Webbook
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b00654openalex-snapshot
Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b02600openalex-snapshot
Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b11868openalex-snapshot
Benchmark Study of Density Functional Theory for Neutral Gold Clusters, Aun (n = 2–8)
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c00577openalex-snapshot
Finding the Best Density Functionals for Water: Benchmarking the Forces
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c01968openalex-snapshot
Filling the Gap of the Heats of Formation for Organophosphorus Species in the NIST Chemistry WebBook with Reliable Quantum-Chemistry Computations
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b02238openalex-snapshot
Host–Guest Interactions Accompanying the Encapsulation of 1,4-Diazabicyclo[2.2.2]octane within endo-Functionalized Macrocycles
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b05474openalex-snapshot
Resolving Discrepancy between Theory and Experiment in 4-Nitrotoluene Oxidation
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12094openalex-snapshot
Computational Study on N–N Homolytic Bond Dissociation Enthalpies of Hydrazine Derivatives
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12652openalex-snapshot
Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···Ethane, and FeF2···Ethylene
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b01686openalex-snapshot
Exploring Chimeric Calix[4]tetrolarene Molecular Scaffolds: Theoretical Investigations
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b03345openalex-snapshot
Density Functional Theory for Microwave Spectroscopy of Noncovalent Complexes: A Benchmark Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b10240openalex-snapshot
Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob’s Ladder
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b11499openalex-snapshot
Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b01546openalex-snapshot
Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b02914openalex-snapshot
Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b06135openalex-snapshot
Correction to “Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database”
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b10357openalex-snapshot
Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I)
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b10932openalex-snapshot
Aqueous-Phase Conformations of Lactose, Maltose, and Sucrose and the Assessment of Low-Cost DFT Methods with the DSCONF Set of Conformers for the Three Disaccharides
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b03356openalex-snapshot
Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c11034openalex-snapshot
Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H 2 + Cu(111), D 2 + Ag(111), H 2 + Au(111), and D 2 + Pt(111)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c08781openalex-snapshot
Solid-State Effects on the Competition between π-Pairs and C–C σ-Dimers in Bis-1,2,3-dithiazolyl Radical-Based Materials
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b01545openalex-snapshot
Validation of Methods for Computational Catalyst Design: Geometries, Structures, and Energies of Neutral and Charged Silver Clusters
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c02060openalex-snapshot
Inner-Sphere Sorption at (110) Facet of α-Al2O3: Insights from Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b02077openalex-snapshot
Conduction and Surface Effects in Cathode Materials: Li8ZrO6 and Doped Li8ZrO6
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b03080openalex-snapshot
Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg n 0, ± 1 , n = 1–7
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b03240openalex-snapshot
Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b08371openalex-snapshot
Thermodynamics of Metal Nanoparticles: Energies and Enthalpies of Formation of Magnesium Clusters and Nanoparticles as Large as 1.3 nm
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b00365openalex-snapshot
Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b01066openalex-snapshot
HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b05235openalex-snapshot
Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c02506openalex-snapshot
Stacked Ensemble Machine Learning for Range-Separation Parameters
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b01591openalex-snapshot
Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c03889openalex-snapshot
Reassessing DFT Rankings for Ambimodal Cycloadditions: The Impact of Accurate CCSD(T) Benchmarks and New Doubly-Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b02757openalex-snapshot
HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b00774openalex-snapshot
Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b02417openalex-snapshot
Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number
inferred← citeshttps://doi.org/10.1021/acs.organomet.7b00151openalex-snapshot
Ir(III)/Ir(V) or Ir(I)/Ir(III) Catalytic Cycle? Steric-Effect-Controlled Mechanism for the para-C–H Borylation of Arenes
inferred← citeshttps://doi.org/10.1021/acscatal.5c05181openalex-snapshot
Computational Mechanistic Study of Oxygen Reduction by an Asymmetric Pacman Dicobalt Porphyrin Catalyst
inferred← citeshttps://doi.org/10.1021/acsomega.7b01203openalex-snapshot
Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods
inferred← citeshttps://doi.org/10.1021/cr500551hopenalex-snapshot
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
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/cs501675topenalex-snapshot
Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals
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