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Range Separation and Local Hybridization in Density Functional Theory
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1097-461x(1999)75:4/5<889::aid-qua54>3.0.co;2-8openalex-snapshot
Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs
inferredcites →https://doi.org/10.1002/qua.20259openalex-snapshot
Short‐range exchange‐correlation energy of a uniform electron gas with modified electron–electron interaction
inferredcites →https://doi.org/10.1002/qua.560560417openalex-snapshot
Density functionals for the Yukawa electron‐electron interaction
inferredcites →https://doi.org/10.1002/qua.560560808openalex-snapshot
Determining and extending the domain of exchange and correlation functionals
inferredcites →https://doi.org/10.1007/s00214-007-0310-xopenalex-snapshot
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
inferredcites →https://doi.org/10.1007/s002140050318openalex-snapshot
Inclusion of exact exchange for self-interaction corrected H 3 density functional potential energy surface
inferredcites →https://doi.org/10.1016/0009-2614(89)87234-3openalex-snapshot
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
inferredcites →https://doi.org/10.1016/0009-2614(94)87024-1openalex-snapshot
A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction
inferredcites →https://doi.org/10.1016/0306-4549(89)90016-9openalex-snapshot
Density-functional theory of atoms and molecules
inferredcites →https://doi.org/10.1016/j.cplett.2005.08.060openalex-snapshot
Hybrid functional with separated range
inferredcites →https://doi.org/10.1016/j.cplett.2007.04.020openalex-snapshot
Local hybrid exchange-correlation functionals based on the dimensionless density gradient
inferredcites →https://doi.org/10.1016/j.cplett.2007.06.015openalex-snapshot
Nuclear shielding constants from localized local hybrid exchange-correlation potentials
inferredcites →https://doi.org/10.1016/j.theochem.2006.02.004openalex-snapshot
Ab initio DFT: Getting the right answer for the right reason
inferredcites →https://doi.org/10.1016/s0009-2614(01)00616-9openalex-snapshot
On the prediction of band gaps from hybrid functional theory
inferredcites →https://doi.org/10.1016/s0009-2614(96)01225-0openalex-snapshot
Construction of the adiabatic connection
inferredcites →https://doi.org/10.1016/s0009-2614(96)01373-5openalex-snapshot
The adiabatic connection method: a non-empirical hybrid
inferredcites →https://doi.org/10.1016/s0009-2614(97)00758-6openalex-snapshot
Combining long-range configuration interaction with short-range density functionals
inferredcites →https://doi.org/10.1016/s1380-7323(96)x8058-0openalex-snapshot
Recent Developments and Applications of Modern Density Functional Theory
inferredcites →https://doi.org/10.1021/cr0505627openalex-snapshot
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
inferredcites →https://doi.org/10.1021/ct800149yopenalex-snapshot
Assessment of a Middle-Range Hybrid Functional
inferredcites →https://doi.org/10.1021/j100096a001openalex-snapshot
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
inferredcites →https://doi.org/10.1021/jp035287bopenalex-snapshot
Small Representative Benchmarks for Thermochemical Calculations
inferredcites →https://doi.org/10.1021/jp045141sopenalex-snapshot
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
inferredcites →https://doi.org/10.1021/jp061040dopenalex-snapshot
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and its Use to Test Theoretical Methods
inferredcites →https://doi.org/10.1021/jp066479kopenalex-snapshot
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
inferredcites →https://doi.org/10.1039/b416937aopenalex-snapshot
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
inferredcites →https://doi.org/10.1039/b509242fopenalex-snapshot
A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers
inferredcites →https://doi.org/10.1063/1.1321305openalex-snapshot
Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree–Fock basis sets
inferredcites →https://doi.org/10.1063/1.1383587openalex-snapshot
A long-range correction scheme for generalized-gradient-approximation exchange functionals
inferredcites →https://doi.org/10.1063/1.1398093openalex-snapshot
Efficient localized Hartree–Fock methods as effective exact-exchange Kohn–Sham methods for molecules
inferredcites →https://doi.org/10.1063/1.1445117openalex-snapshot
Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional
inferredcites →https://doi.org/10.1063/1.1468640openalex-snapshot
Improving “difficult” reaction barriers with self-interaction corrected density functional theory
inferredcites →https://doi.org/10.1063/1.1564060openalex-snapshot
Hybrid functionals based on a screened Coulomb potential
inferredcites →https://doi.org/10.1063/1.1626543openalex-snapshot
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
inferredcites →https://doi.org/10.1063/1.1665298openalex-snapshot
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
inferredcites →https://doi.org/10.1063/1.1668634openalex-snapshot
Assessment and validation of a screened Coulomb hybrid density functional
inferredcites →https://doi.org/10.1063/1.1688752openalex-snapshot
A long-range-corrected time-dependent density functional theory
inferredcites →https://doi.org/10.1063/1.1760074openalex-snapshot
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
inferredcites →https://doi.org/10.1063/1.1809605openalex-snapshot
The exchange-correlation potential in ab initio density functional theory
inferredcites →https://doi.org/10.1063/1.1824896openalex-snapshot
Short-range exchange and correlation energy density functionals: Beyond the local-density approximation
inferredcites →https://doi.org/10.1063/1.1844493openalex-snapshot
Real-space post-Hartree–Fock correlation models
inferredcites →https://doi.org/10.1063/1.1904565openalex-snapshot
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
inferredcites →https://doi.org/10.1063/1.2085170openalex-snapshot
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
inferredcites →https://doi.org/10.1063/1.2179072openalex-snapshot
Self-interaction-free exchange-correlation functional for thermochemistry and kinetics
inferredcites →https://doi.org/10.1063/1.2187006openalex-snapshot
Screened hybrid density functionals applied to solids
inferredcites →https://doi.org/10.1063/1.2196883openalex-snapshot
From local hybrid functionals to “localized local hybrid” potentials: Formalism and thermochemical tests
inferredcites →https://doi.org/10.1063/1.2204597openalex-snapshot
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
inferredcites →https://doi.org/10.1063/1.2206184openalex-snapshot
Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional
inferredcites →https://doi.org/10.1063/1.2370993openalex-snapshot
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
inferredcites →https://doi.org/10.1063/1.2387954openalex-snapshot
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
inferredcites →https://doi.org/10.1063/1.2403848openalex-snapshot
Many-electron self-interaction error in approximate density functionals
inferredcites →https://doi.org/10.1063/1.2409292openalex-snapshot
Assessment of a long-range corrected hybrid functional
inferredcites →https://doi.org/10.1063/1.2429058openalex-snapshot
A thermochemically competitive local hybrid functional without gradient corrections
inferredcites →https://doi.org/10.1063/1.2721532openalex-snapshot
Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
inferredcites →https://doi.org/10.1063/1.2723119openalex-snapshot
Tests of functionals for systems with fractional electron number
inferredcites →https://doi.org/10.1063/1.2741248openalex-snapshot
Development of exchange-correlation functionals with minimal many-electron self-interaction error
inferredcites →https://doi.org/10.1063/1.2747249openalex-snapshot
Why does the B3LYP hybrid functional fail for metals?
inferredcites →https://doi.org/10.1063/1.2749510openalex-snapshot
Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection
inferredcites →https://doi.org/10.1063/1.2759209openalex-snapshot
Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids
inferredcites →https://doi.org/10.1063/1.2768530openalex-snapshot
A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations
inferredcites →https://doi.org/10.1063/1.2784406openalex-snapshot
Local hybrid functionals based on density matrix products
inferredcites →https://doi.org/10.1063/1.2795700openalex-snapshot
Local hybrid functionals: An assessment for thermochemical kinetics
inferredcites →https://doi.org/10.1063/1.2822021openalex-snapshot
The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals
inferredcites →https://doi.org/10.1063/1.2831556openalex-snapshot
Parameterized local hybrid functionals from density-matrix similarity metrics
inferredcites →https://doi.org/10.1063/1.2831900openalex-snapshot
Excitation energies in density functional theory: An evaluation and a diagnostic test
inferredcites →https://doi.org/10.1063/1.2894878openalex-snapshot
A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks
inferredcites →https://doi.org/10.1063/1.2920196openalex-snapshot
What can we learn from the adiabatic connection formalism about local hybrid functionals?
inferredcites →https://doi.org/10.1063/1.2921797openalex-snapshot
Generalized gradient approximation model exchange holes for range-separated hybrids
inferredcites →https://doi.org/10.1063/1.2937447openalex-snapshot
Generalized-gradient exchange-correlation hole obtained from a correlation factor ansatz
inferredcites →https://doi.org/10.1063/1.2940738openalex-snapshot
Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
inferredcites →https://doi.org/10.1063/1.2978377openalex-snapshot
Hybrid functionals with local range separation
inferredcites →https://doi.org/10.1063/1.2980056openalex-snapshot
Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization
inferredcites →https://doi.org/10.1063/1.456415openalex-snapshot
Gaussian-1 theory: A general procedure for prediction of molecular energies
inferredcites →https://doi.org/10.1063/1.458892openalex-snapshot
Gaussian-1 theory of molecular energies for second-row compounds
inferredcites →https://doi.org/10.1063/1.464304openalex-snapshot
A new mixing of Hartree–Fock and local density-functional theories
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.472933openalex-snapshot
Rationale for mixing exact exchange with density functional approximations
inferredcites →https://doi.org/10.1063/1.473182openalex-snapshot
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
inferredcites →https://doi.org/10.1063/1.475855openalex-snapshot
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
inferredcites →https://doi.org/10.1063/1.476538openalex-snapshot
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
inferredcites →https://doi.org/10.1063/1.476577openalex-snapshot
A novel form for the exchange-correlation energy functional
inferredcites →https://doi.org/10.1063/1.476928openalex-snapshot
Generalized gradient approximation to the angle- and system-averaged exchange hole
inferredcites →https://doi.org/10.1063/1.477479openalex-snapshot
Unambiguous exchange-correlation energy density
inferredcites →https://doi.org/10.1063/1.477731openalex-snapshot
Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains
inferredcites →https://doi.org/10.1063/1.478401openalex-snapshot
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
inferredcites →https://doi.org/10.1063/1.478522openalex-snapshot
Toward reliable density functional methods without adjustable parameters: The PBE0 model
inferredcites →https://doi.org/10.1063/1.481336openalex-snapshot
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
inferredcites →https://doi.org/10.1080/00268970500083994openalex-snapshot
Influence of the long-range exchange effect on dynamic polarizability
inferredcites →https://doi.org/10.1080/00268979600100011openalex-snapshot
Exchange functionals and potentials
inferredcites →https://doi.org/10.1080/00268979609484488openalex-snapshot
Coulomb-attenuated exchange energy density functionals
inferredcites →https://doi.org/10.1093/oso/9780198551669.003.0001openalex-snapshot
Electronic Structure of Solids
inferredcites →https://doi.org/10.1103/physrev.106.364openalex-snapshot
Correlation Energy of an Electron Gas at High Density
inferredcites →https://doi.org/10.1103/physrev.165.18openalex-snapshot
Correlation Energy of an Electron Gas with a Slowly Varying High Density
inferredcites →https://doi.org/10.1103/physrev.81.385openalex-snapshot
A Simplification of the Hartree-Fock Method
inferredcites →https://doi.org/10.1103/physrev.90.317openalex-snapshot
A Variational Approach to the Unipotential Many-Electron Problem
inferredcites →https://doi.org/10.1103/physreva.14.36openalex-snapshot
Optimized effective atomic central potential
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physreva.45.101openalex-snapshot
Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory
inferredcites →https://doi.org/10.1103/physreva.47.3649openalex-snapshot
Ground-state correlation energies for atomic ions with 3 to 18 electrons
inferredcites →https://doi.org/10.1103/physreva.64.042506openalex-snapshot
Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field
inferredcites →https://doi.org/10.1103/physreva.70.022512openalex-snapshot
Short-range corrections to the correlation hole
inferredcites →https://doi.org/10.1103/physreva.70.062505openalex-snapshot
Long-range–short-range separation of the electron-electron interaction in density-functional theory
inferredcites →https://doi.org/10.1103/physreva.77.012509openalex-snapshot
Exact-exchange energy density in the gauge of a semilocal density-functional approximation
inferredcites →https://doi.org/10.1103/physrevb.15.2884openalex-snapshot
Exchange-correlation energy of a metallic surface: Wave-vector analysis
inferredcites →https://doi.org/10.1103/physrevb.20.1504openalex-snapshot
Hartree-Fock density of states for extended systems
inferredcites →https://doi.org/10.1103/physrevb.23.5048openalex-snapshot
Self-interaction correction to density-functional approximations for many-electron systems
inferredcites →https://doi.org/10.1103/physrevb.33.8800openalex-snapshot
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
inferredcites →https://doi.org/10.1103/physrevb.33.8822openalex-snapshot
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
inferredcites →https://doi.org/10.1103/physrevb.34.7406openalex-snapshot
Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas
inferredcites →https://doi.org/10.1103/physrevb.35.9460openalex-snapshot
Direct-space analysis of the Hartree-Fock energy bands and density of states for metallic extended systems
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevb.40.3399openalex-snapshot
Erratum: Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
inferredcites →https://doi.org/10.1103/physrevb.45.13244openalex-snapshot
Accurate and simple analytic representation of the electron-gas correlation energy
inferredcites →https://doi.org/10.1103/physrevb.48.18304openalex-snapshot
Full-potential calculations using the generalized gradient approximation: Structural properties of transition metals
inferredcites →https://doi.org/10.1103/physrevb.50.14947openalex-snapshot
All-electron local-density and generalized-gradient calculations of the structural properties of semiconductors
inferredcites →https://doi.org/10.1103/physrevb.51.4105openalex-snapshot
All-electron study of gradient corrections to the local-density functional in metallic systems
inferredcites →https://doi.org/10.1103/physrevb.53.3764openalex-snapshot
Generalized Kohn-Sham schemes and the band-gap problem
inferredcites →https://doi.org/10.1103/physrevb.61.5194openalex-snapshot
Effect of exchange and correlation on bulk properties of MgO, NiO, and CoO
inferredcites →https://doi.org/10.1103/physrevb.70.205127openalex-snapshot
Local density functional for the short-range part of the electron-electron interaction
inferredcites →https://doi.org/10.1103/physrevb.73.045104openalex-snapshot
Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides
inferredcites →https://doi.org/10.1103/physrevb.73.205104openalex-snapshot
Meta-generalized gradient approximation for the exchange-correlation hole with an application to the jellium surface energy
inferredcites →https://doi.org/10.1103/physrevb.74.121102openalex-snapshot
Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects
inferredcites →https://doi.org/10.1103/physrevb.75.045121openalex-snapshot
Hybrid functionals applied to rare-earth oxides: The example of ceria
inferredcites →https://doi.org/10.1103/physrevb.76.033103openalex-snapshot
Charge stripe order from antiphase spin spirals in the spin-fermion model
inferredcites →https://doi.org/10.1103/physrevb.77.115123openalex-snapshot
Fractional charge perspective on the band gap in density-functional theory
inferredcites →https://doi.org/10.1103/physrevlett.100.146401openalex-snapshot
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
inferredcites →https://doi.org/10.1103/physrevlett.45.566openalex-snapshot
Ground State of the Electron Gas by a Stochastic Method
inferredcites →https://doi.org/10.1103/physrevlett.47.446openalex-snapshot
Easily Implementable Nonlocal Exchange-Correlation Energy Functional
inferredcites →https://doi.org/10.1103/physrevlett.49.1691openalex-snapshot
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.78.1396openalex-snapshot
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
inferredcites →https://doi.org/10.1103/physrevlett.82.2544openalex-snapshot
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation
inferredcites →https://doi.org/10.1103/physrevlett.83.5455openalex-snapshot
Exact Exchange Treatment for Molecules in Finite-Basis-Set Kohn-Sham Theory
inferredcites →https://doi.org/10.1103/physrevlett.83.5459openalex-snapshot
New KS Method for Molecules Based on an Exchange Charge Density Generating the Exact Local KS Exchange Potential
inferredcites →https://doi.org/10.1103/physrevlett.87.133004openalex-snapshot
Exact Exchange-Correlation Treatment of Dissociated H 2 in Density Functional Theory
inferredcites →https://doi.org/10.1103/physrevlett.89.143002openalex-snapshot
Direct Method for Optimized Effective Potentials in Density-Functional Theory
inferredcites →https://doi.org/10.1103/physrevlett.91.146401openalex-snapshot
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
inferredcites →https://doi.org/10.1103/physrevlett.92.246401openalex-snapshot
Van der Waals Density Functional for General Geometries
inferredcites →https://doi.org/10.1103/physrevlett.95.109902openalex-snapshot
Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett.92, 246401 (2004)]
inferredcites →https://doi.org/10.1139/p80-159openalex-snapshot
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118889886.ch8openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ange.202205735openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.202205735openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.24876openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.24882openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.25383openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.22721openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.22923openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.24800openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.26966openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wcms.1378openalex-snapshot
Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond
inferred← citeshttps://doi.org/10.1002/wcms.1631openalex-snapshot
Delocalization error: The greatest outstanding challenge in density‐functional theory
inferred← citeshttps://doi.org/10.1007/128_2014_555openalex-snapshot
Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry
inferred← citeshttps://doi.org/10.1007/978-3-031-88283-8_3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-95843-9_23openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-642-28554-7_21openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-981-287-769-7_4openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-012-1304-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s40766-021-00025-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14828-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-444-62672-1.00002-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmmm.2025.173782openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.mssp.2021.105858openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.nxmate.2025.101391openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.snb.2024.136673openalex-snapshot
Ethynylbenzaldehydes as novel reaction-based “turn-on” fluorescent probes for primary amine detection in solution, vapor, food, proteins, and live cells
inferred← citeshttps://doi.org/10.1016/j.synthmet.2009.12.026openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.accounts.4c00209openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c00370openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00167openalex-snapshot
NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00203openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00782openalex-snapshot
Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c01023openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00173openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00877openalex-snapshot
Range-Separated Local Hybrid Functionals with Small Fractional-Charge and Fractional-Spin Errors: Escaping the Zero-Sum Game of DFT Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00095openalex-snapshot
Testing Exact Upper Bounds to Exact Exchange
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00293openalex-snapshot
Local Descriptors of Dynamic and Nondynamic Correlation
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00238openalex-snapshot
Charge Transfer Excitations with Range Separated Functionals Using Improved Virtual Orbitals
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00853openalex-snapshot
Triplet Tuning: A Novel Family of Non-Empirical Exchange–Correlation Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01015openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpca.2c03579openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpca.3c08507openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpca.4c02787openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02075openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c07957openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c00796openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsapm.0c00589openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsorginorgau.6c00073openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/cr300374yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct100607wopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct300006hopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct301112mopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct400842popenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct900536nopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ja9070859openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jacs.4c14161openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jacs.9b10780openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp1057572openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp105864vopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/9781788012669-00424openalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c1cp21772kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c2cs35267bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c3cp54517bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c3cs60481kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c6cp01697aopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c6cp03072fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c7cp04825dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d5cp03373jopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d5cp03613eopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d6cp01063fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3205003openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3250438openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3559452openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3597603openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3660353openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3663856openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4752431openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4807330openalex-snapshot
Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals
inferred← citeshttps://doi.org/10.1063/1.4829642openalex-snapshot
Extreme density-driven delocalization error for a model solvated-electron system
inferred← citeshttps://doi.org/10.1063/1.4896302openalex-snapshot
Local-hybrid functional based on the correlation length
inferred← citeshttps://doi.org/10.1063/1.4932074openalex-snapshot
Design of exchange-correlation functionals through the correlation factor approach
inferred← citeshttps://doi.org/10.1063/1.4948647openalex-snapshot
Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states
inferred← citeshttps://doi.org/10.1063/1.5017981openalex-snapshot
Long-range-corrected Rung 3.5 density functional approximations
inferred← citeshttps://doi.org/10.1063/1.5091563openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.5125634openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.5125692openalex-snapshot
Range-separation and the multiple radii functional approximation inspired by the strongly interacting limit of density functional theory
inferred← citeshttps://doi.org/10.1063/5.0047628openalex-snapshot
Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density
inferred← citeshttps://doi.org/10.1063/5.0058917openalex-snapshot
Local hybrid functionals augmented by a strong-correlation model
inferred← citeshttps://doi.org/10.1063/5.0089460openalex-snapshot
Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry
inferred← citeshttps://doi.org/10.1063/5.0100439openalex-snapshot
A local hybrid exchange functional approximation from first principles
inferred← citeshttps://doi.org/10.1063/5.0173701openalex-snapshot
Learning from the 4-(dimethylamino)benzonitrile twist: Two-parameter range-separated local hybrid functional with high accuracy for triplet and charge-transfer excitations
inferred← citeshttps://doi.org/10.1063/5.0174159openalex-snapshot
The convexity condition of density-functional theory
inferred← citeshttps://doi.org/10.1063/5.0213576openalex-snapshot
Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets
inferred← citeshttps://doi.org/10.1063/5.0228416openalex-snapshot
Combining real-space and local range separation—The MH24 locally range-separated local hybrid functional
inferred← citeshttps://doi.org/10.1063/5.0298749openalex-snapshot
The Coulomb singularity corrections in plane-wave electronic structure calculations: Implementation and benchmarking
inferred← citeshttps://doi.org/10.1063/5.0347415openalex-snapshot
Local hybrid exchange–correlation with contracted plane wave basis functions
inferred← citeshttps://doi.org/10.1080/00268976.2016.1139209openalex-snapshot
Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set
inferred← citeshttps://doi.org/10.1080/0144235x.2010.535342openalex-snapshot
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inferred← citeshttps://doi.org/10.1088/0953-8984/24/14/145504openalex-snapshot
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inferred← citeshttps://doi.org/10.1088/1361-648x/aa836eopenalex-snapshot
Charge transfer in time-dependent density functional theory
inferred← citeshttps://doi.org/10.1088/1361-648x/aabcfbopenalex-snapshot
Simplified DFT methods for consistent structures and energies of large systems
inferred← citeshttps://doi.org/10.1088/1367-2630/15/12/123028openalex-snapshot
Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory
inferred← citeshttps://doi.org/10.1103/myd5-l4f4openalex-snapshot
Reducing self-interaction error in transition-metal oxides with different exact-exchange fractions for energy and density
inferred← citeshttps://doi.org/10.1103/physrevb.109.165144openalex-snapshot
Efficient treatment of relativistic effects with periodic density functional methods: Energies, gradients, and stress tensors
inferred← citeshttps://doi.org/10.1103/physrevb.83.094112openalex-snapshot
Modeling the iron oxides and oxyhydroxides for the prediction of environmentally sensitive phase transformations
inferred← citeshttps://doi.org/10.1103/physrevb.86.205110openalex-snapshot
Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra
inferred← citeshttps://doi.org/10.1103/physrevb.87.035107openalex-snapshot
Structural phase transitions of the metal oxide perovskites SrTiO 3 , LaAlO 3 , and LaTiO 3 studied with a screened hybrid functional
inferred← citeshttps://doi.org/10.1103/physrevb.92.115118openalex-snapshot
Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides
inferred← citeshttps://doi.org/10.1146/annurev-physchem-082720-124933openalex-snapshot
Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1524/9783486711639.255openalex-snapshot
On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Beckes B05 Model
inferred← citeshttps://doi.org/10.1524/zpch.2010.6123openalex-snapshot
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inferred← citeshttps://doi.org/10.21203/rs.3.rs-3504519/v1openalex-snapshot
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inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-5m7jbopenalex-snapshot
Locally Range-Separated Local Hybrid Functionals – The Next Level on the Hybrid Functional Ladder
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