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Orbital-dependent density functionals: Theory and applications
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Design of low band gap polymers employing density functional theory?hybrid functionals ameliorate band gap problem
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From explicit to implicit density functionals
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Comparison of Hartree-Fock and Kohn-Sham determinants as wave functions
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Why the generalized gradient approximation works and how to go beyond it
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The optimized effective potential method of density functional theory: Applications to atomic and molecular systems
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Coupling-constant dependence of atomization energies
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Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs
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The Periodic Hartree-Fock Method and Its Implementation in the Crystal Code
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Novel method of self-interaction corrections in density functional calculations
inferredcites →https://doi.org/10.1002/3527600043openalex-snapshot
A Chemist's Guide to Density Functional Theory
inferredcites →https://doi.org/10.1002/9780470143520.ch7openalex-snapshot
Many‐Electron Theory of Atoms, Molecules and Their Interactions
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Benchmarking approximate density functional theory. I. s/d excitation energies in 3d transition metal cations
inferredcites →https://doi.org/10.1002/pssa.200563515openalex-snapshot
Full‐potential study of d‐electrons effects on the electronic structure of wurtzite and zinc‐blende InN
inferredcites →https://doi.org/10.1002/pssb.200541463openalex-snapshot
PARSEC – the pseudopotential algorithm for real‐space electronic structure calculations: recent advances and novel applications to nano‐structures
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Band structure of functional oxides by screened exchange and the weighted density approximation
inferredcites →https://doi.org/10.1002/qua.10459openalex-snapshot
Development of the exact exchange scheme using a basis set framework
inferredcites →https://doi.org/10.1002/qua.20320openalex-snapshot
Avoiding asymptotic divergence of the potential from orbital‐ and energy‐dependent exchange‐correlation functionals
inferredcites →https://doi.org/10.1002/qua.20644openalex-snapshot
Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields
inferredcites →https://doi.org/10.1002/qua.20758openalex-snapshot
Is combining meta‐GGA correlation functionals with the OPTX exchange functional useful?
inferredcites →https://doi.org/10.1002/qua.20813openalex-snapshot
Scaling relations, virial theorem, and energy densities for long‐range and short‐range density functionals
inferredcites →https://doi.org/10.1002/qua.21174openalex-snapshot
Orbital‐dependent representation of the correlation energy functional: Properties of second‐order Kohn–Sham perturbation expansion
inferredcites →https://doi.org/10.1002/qua.560560810openalex-snapshot
DFT ionization formulas and aDFT perturbation theory for exchange and correlation, through adiabatic connection
inferredcites →https://doi.org/10.1007/3-540-37072-2openalex-snapshot
A Primer in Density Functional Theory
inferredcites →https://doi.org/10.1007/978-0-387-29684-5openalex-snapshot
Planewaves, Pseudopotentials and the LAPW Method
inferredcites →https://doi.org/10.1007/978-1-4615-4715-0openalex-snapshot
Electron Correlations and Materials Properties
inferredcites →https://doi.org/10.1007/978-1-4615-7963-2openalex-snapshot
Super-Intense Laser-Atom Physics
inferredcites →https://doi.org/10.1007/978-3-642-97080-1openalex-snapshot
Electronic Structure and Optical Properties of Semiconductors
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Super-Intense Laser-Atom Physics IV
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Density Functional Theory of Atoms and Molecules
inferredcites →https://doi.org/10.1007/b11767107openalex-snapshot
Time-Dependent Density Functional Theory
inferredcites →https://doi.org/10.1007/b97944openalex-snapshot
The Performance of Hybrid Density Functionals in Solid State Chemistry
inferredcites →https://doi.org/10.1007/bf00547606openalex-snapshot
Approximate calculation of the correlation energy for the closed and open shells
inferredcites →https://doi.org/10.1007/bf01028401openalex-snapshot
Approximate calculation of the correlation energy for the closed shells
inferredcites →https://doi.org/10.1007/bf01437503openalex-snapshot
Step structure in the atomic Kohn-Sham potential
inferredcites →https://doi.org/10.1007/bf02959829openalex-snapshot
Sopra lo Spostamento per Pressione delle Righe Elevate delle Serie Spettrali
inferredcites →https://doi.org/10.1007/s00214-002-0331-4openalex-snapshot
Some thoughts about the stability and reliability of commonly used exchange?correlation functionals ? coverage of dynamic and nondynamic correlation effects
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/10.1007/s004600050077openalex-snapshot
Non-adiabatic quantum molecular dynamics: basic formalism and case study
inferredcites →https://doi.org/10.1007/s100530050408openalex-snapshot
Frequencies, times, and forces in the dynamics of Na clusters
inferredcites →https://doi.org/10.1016/0009-2614(78)85330-5openalex-snapshot
Instability of stable negative ions in the Xα method or other local density functional schemes
inferredcites →https://doi.org/10.1016/0009-2614(79)87292-9openalex-snapshot
Orbital functional for exchange and correlation: self-interaction correction to the local density approximation
inferredcites →https://doi.org/10.1016/0009-2614(94)01189-3openalex-snapshot
Nonlocal correlation functional involving the Laplacian of the density
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/10.1016/0009-2614(95)00299-jopenalex-snapshot
OH + H2 → H2O + H. The importance of ‘exact exchange’ in density functional theory
inferredcites →https://doi.org/10.1016/0009-2614(95)00500-4openalex-snapshot
Density-functional theory using an optimized exchange-correlation potential
inferredcites →https://doi.org/10.1016/0038-1098(75)90304-xopenalex-snapshot
Calculation method for the inhomogeneous electron gas
inferredcites →https://doi.org/10.1016/0038-1098(75)90618-3openalex-snapshot
The exchange-correlation energy of a metallic surface
inferredcites →https://doi.org/10.1016/0038-1098(82)91257-1openalex-snapshot
Self-interaction correction for energy band calculations: Application to LiCl
inferredcites →https://doi.org/10.1016/0167-7977(89)90002-6openalex-snapshot
Pseudopotential methods in condensed matter applications
inferredcites →https://doi.org/10.1016/0306-4549(89)90016-9openalex-snapshot
Density-functional theory of atoms and molecules
inferredcites →https://doi.org/10.1016/0375-9601(74)90938-4openalex-snapshot
On the surface energy of a bounded electron gas
inferredcites →https://doi.org/10.1016/0375-9601(90)90975-topenalex-snapshot
Derivation and application of an accurate Kohn-Sham potential with integer discontinuity
inferredcites →https://doi.org/10.1016/b0-12-369401-9/00445-9openalex-snapshot
Density-Functional Theory
inferredcites →https://doi.org/10.1016/j.chemphys.2006.05.020openalex-snapshot
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
inferredcites →https://doi.org/10.1016/j.chemphys.2006.06.041openalex-snapshot
Avoiding self-repulsion in density functional description of biased molecular junctions
inferredcites →https://doi.org/10.1016/j.commatsci.2004.09.057openalex-snapshot
Hyperpolarizabilities of molecular chains: A real-space approach
inferredcites →https://doi.org/10.1016/j.cplett.2003.08.084openalex-snapshot
A mean-field self-interaction correction in density functional theory: implementation and validation for molecules
inferredcites →https://doi.org/10.1016/j.cplett.2003.10.009openalex-snapshot
The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density
inferredcites →https://doi.org/10.1016/j.cplett.2003.10.139openalex-snapshot
Density-functional calculations of NMR shielding constants using the localized Hartree–Fock method
inferredcites →https://doi.org/10.1016/j.cplett.2003.12.111openalex-snapshot
Construction of local hybrid exchange-correlation potentials and their evaluation for nuclear shielding constants
inferredcites →https://doi.org/10.1016/j.cplett.2004.06.011openalex-snapshot
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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.jcp.2004.05.018openalex-snapshot
Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals
inferredcites →https://doi.org/10.1016/j.jcp.2007.03.022openalex-snapshot
Numerical aspects of real-space approaches to strong-field electron dynamics
inferredcites →https://doi.org/10.1016/j.theochem.2005.10.014openalex-snapshot
Local density approximation for long-range or for short-range energy functionals?
inferredcites →https://doi.org/10.1016/j.theochem.2005.10.020openalex-snapshot
Precision of total energy and orbital energies with the expansion method for the optimized effective Kohn–Sham potential
inferredcites →https://doi.org/10.1016/s0009-2614(01)00221-4openalex-snapshot
NMR shielding constants from ab initio and Kohn–Sham electron densities
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(03)01086-8openalex-snapshot
Assessment of the reliability of the Perdew–Burke–Ernzerhof functionals in the determination of torsional potentials in π-conjugated molecules
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)00651-9openalex-snapshot
Toward reliable adiabatic connection models free from adjustable parameters
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/s0009-2614(97)01282-7openalex-snapshot
Empirical density functionals
inferredcites →https://doi.org/10.1016/s0009-2614(98)00316-9openalex-snapshot
Relationship of Kohn–Sham eigenvalues to excitation energies
inferredcites →https://doi.org/10.1016/s0009-2614(98)00980-4openalex-snapshot
Tests of a density functional with Laplacian terms: activation barriers and bond-stretching energies
inferredcites →https://doi.org/10.1016/s0009-2614(98)01201-9openalex-snapshot
Toward chemical accuracy in the computation of NMR shieldings: the PBE0 model
inferredcites →https://doi.org/10.1016/s0010-4655(02)00686-0openalex-snapshot
octopus: a first-principles tool for excited electron–ion dynamics
inferredcites →https://doi.org/10.1016/s0022-0248(97)00073-0openalex-snapshot
Theory of AlN, GaN, InN and their alloys
inferredcites →https://doi.org/10.1016/s0026-2692(98)00013-5openalex-snapshot
Handbook on semiconductors
inferredcites →https://doi.org/10.1016/s0031-8914(34)90011-2openalex-snapshot
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
inferredcites →https://doi.org/10.1016/s0039-6028(02)02209-4openalex-snapshot
Computing accurate surface energies and the importance of electron self-energy in metal/metal-oxide adhesion
inferredcites →https://doi.org/10.1016/s0040-6090(02)00196-7openalex-snapshot
First-principles calculations for understanding high conductivity and optical transparency in InxCd1−xO films
inferredcites →https://doi.org/10.1016/s0065-3276(08)60428-1openalex-snapshot
Asymptotic Properties of the Optimized Effective Potential
inferredcites →https://doi.org/10.1016/s0065-3276(08)60594-8openalex-snapshot
Size-Consistency, Self-Interaction Correction, and Derivative Discontinuity in Density Functional Theory
inferredcites →https://doi.org/10.1016/s0370-1573(00)00043-0openalex-snapshot
Nonlinear electron dynamics in metal clusters
inferredcites →https://doi.org/10.1016/s0375-9601(01)00283-3openalex-snapshot
Self-interaction correction with an explicitly density-dependent functional
inferredcites →https://doi.org/10.1016/s0927-0256(03)00113-7openalex-snapshot
Development and implementation of the exact exchange method for semiconductors using a localized basis set
inferredcites →https://doi.org/10.1017/9781108555586openalex-snapshot
Electronic structure basic theory and practical methods
inferredcites →https://doi.org/10.1017/s0305004100011683openalex-snapshot
The calculation of atomic fields
inferredcites →https://doi.org/10.1021/bk-1996-0629openalex-snapshot
Chemical Applications of Density-Functional Theory
inferredcites →https://doi.org/10.1021/cr00025a007openalex-snapshot
Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects
inferredcites →https://doi.org/10.1021/cr990029popenalex-snapshot
Conceptual Density Functional Theory
inferredcites →https://doi.org/10.1021/ct050047gopenalex-snapshot
All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1−6)
inferredcites →https://doi.org/10.1021/ct0502763openalex-snapshot
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
inferredcites →https://doi.org/10.1021/ct060038nopenalex-snapshot
Rotational g Tensors Calculated Using Hybrid Exchange-Correlation Functionals with the Optimized Effective Potential Approach
inferredcites →https://doi.org/10.1021/j100095a048openalex-snapshot
Statistical Thermodynamics of Molecules with Orientation-Dependent Interactions in Homogeneous and Inhomogeneous Systems
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/ja039556nopenalex-snapshot
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
inferredcites →https://doi.org/10.1021/ja9826892openalex-snapshot
What Do the Kohn−Sham Orbitals and Eigenvalues Mean?
inferredcites →https://doi.org/10.1021/jp048147qopenalex-snapshot
Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
inferredcites →https://doi.org/10.1021/jp049908sopenalex-snapshot
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
inferredcites →https://doi.org/10.1021/jp050536copenalex-snapshot
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
inferredcites →https://doi.org/10.1021/jp052571popenalex-snapshot
Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT and ab Initio Methods
inferredcites →https://doi.org/10.1021/jp060541wopenalex-snapshot
Assessment of Several Hybrid DFT Functionals for the Evaluation of Bond Length Alternation of Increasingly Long Oligomers
inferredcites →https://doi.org/10.1021/jp061823zopenalex-snapshot
An Assessment of Theoretical Procedures for Predicting the Thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Benzene
inferredcites →https://doi.org/10.1021/jp9528020openalex-snapshot
Dynamical and Nondynamical Correlation
inferredcites →https://doi.org/10.1021/jp953184qopenalex-snapshot
Evidence for the High-Energy (Collinear) van der Waals Isomer of the Acetonitrile Dimer
inferredcites →https://doi.org/10.1021/jp960669lopenalex-snapshot
Density Functional Theory of Electronic Structure
inferredcites →https://doi.org/10.1021/jp9703768openalex-snapshot
A Quantum Chemical View of Density Functional Theory
inferredcites →https://doi.org/10.1021/jp972378yopenalex-snapshot
Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations
inferredcites →https://doi.org/10.1021/nl0506352openalex-snapshot
Density Functional Theory Study of Optical Transitions in Semiconducting Single-Walled Carbon Nanotubes
inferredcites →https://doi.org/10.1021/nl0509733openalex-snapshot
Optical Transitions in Metallic Single-Walled Carbon Nanotubes
inferredcites →https://doi.org/10.1021/nl0617033openalex-snapshot
Electronic Structure and Stability of Semiconducting Graphene Nanoribbons
inferredcites →https://doi.org/10.1023/a:1008218128189openalex-snapshot
Optimized Effective Potential for Atoms and Molecules
inferredcites →https://doi.org/10.1038/21595openalex-snapshot
Understanding the valency of rare earths from first-principles theory
inferredcites →https://doi.org/10.1038/nmat1509openalex-snapshot
Electronic structure and exchange coupling of Mn impurities in III–V semiconductors
inferredcites →https://doi.org/10.1038/nmat704openalex-snapshot
Highest electron affinity as a predictor of cluster anion structures
inferredcites →https://doi.org/10.1039/a910321jopenalex-snapshot
On the determination of excitation energies using density functional theory
inferredcites →https://doi.org/10.1039/b311840aopenalex-snapshot
Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals
inferredcites →https://doi.org/10.1039/b506082fopenalex-snapshot
Exchange methods in Kohn–Sham theory
inferredcites →https://doi.org/10.1039/b511865dopenalex-snapshot
Assessment of a Coulomb-attenuated exchange–correlation energy functional
inferredcites →https://doi.org/10.1039/b608553aopenalex-snapshot
Influence of Coulomb-attenuation on exchange–correlation functional quality
inferredcites →https://doi.org/10.1039/b617919copenalex-snapshot
A well-tempered density functional theory of electrons in molecules
inferredcites →https://doi.org/10.1063/1.1318750openalex-snapshot
Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory
inferredcites →https://doi.org/10.1063/1.1342809openalex-snapshot
An exact second-order expression for the density functional theory correlation potential for molecules
inferredcites →https://doi.org/10.1063/1.1370527openalex-snapshot
Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory
inferredcites →https://doi.org/10.1063/1.1381013openalex-snapshot
Can optimized effective potentials be determined uniquely?
inferredcites →https://doi.org/10.1063/1.1383282openalex-snapshot
Computational band-structure engineering of III–V semiconductor alloys
inferredcites →https://doi.org/10.1063/1.1383587openalex-snapshot
A long-range correction scheme for generalized-gradient-approximation exchange functionals
inferredcites →https://doi.org/10.1063/1.1385368openalex-snapshot
Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory
inferredcites →https://doi.org/10.1063/1.1390524openalex-snapshot
Ab initio structures and polarizabilities of sodium clusters
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/10.1063/1.1412232openalex-snapshot
Erratum: “ Ab initio structures and polarizabilities of sodium clusters” [J. Chem. Phys. 115 , 4322 (2001)]
inferredcites →https://doi.org/10.1063/1.1412605openalex-snapshot
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
inferredcites →https://doi.org/10.1063/1.1430255openalex-snapshot
Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials
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/10.1063/1.1453952openalex-snapshot
Accurate correlation potentials from integral formulation of density functional perturbation theory
inferredcites →https://doi.org/10.1063/1.1453958openalex-snapshot
The asymptotic region of the Kohn–Sham exchange potential in molecules
inferredcites →https://doi.org/10.1063/1.1463444openalex-snapshot
Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper)polarizabilities of molecular chains
inferredcites →https://doi.org/10.1063/1.1467900openalex-snapshot
Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction
inferredcites →https://doi.org/10.1063/1.1468640openalex-snapshot
Improving “difficult” reaction barriers with self-interaction corrected density functional theory
inferredcites →https://doi.org/10.1063/1.1476309openalex-snapshot
New exchange-correlation density functionals: The role of the kinetic-energy density
inferredcites →https://doi.org/10.1063/1.1479349openalex-snapshot
Correlation in time-dependent density-functional theory
inferredcites →https://doi.org/10.1063/1.1501132openalex-snapshot
A density functional study of van der Waals interactions
inferredcites →https://doi.org/10.1063/1.1516800openalex-snapshot
The analog of Koopmans’ theorem in spin-density functional theory
inferredcites →https://doi.org/10.1063/1.1522570openalex-snapshot
Connections between second-order Görling–Levy and many-body perturbation approaches in density functional theory
inferredcites →https://doi.org/10.1063/1.1564060openalex-snapshot
Hybrid functionals based on a screened Coulomb potential
inferredcites →https://doi.org/10.1063/1.1566739openalex-snapshot
Asymptotic behavior of the exchange-correlation potentials from the linear-response Sham–Schlüter equation
inferredcites →https://doi.org/10.1063/1.1589733openalex-snapshot
A real-space model of nondynamical correlation
inferredcites →https://doi.org/10.1063/1.1590951openalex-snapshot
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
inferredcites →https://doi.org/10.1063/1.1602693openalex-snapshot
Connections between ground-state energies from optimized-effective potential exchange-only and Hartree–Fock methods
inferredcites →https://doi.org/10.1063/1.1624593openalex-snapshot
Advantages and limitations of Kohn–Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory
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/10.1063/1.1630011openalex-snapshot
Accurate polymer polarizabilities with exact exchange density-functional theory
inferredcites →https://doi.org/10.1063/1.1633756openalex-snapshot
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory
inferredcites →https://doi.org/10.1063/1.1651060openalex-snapshot
Double excitations within time-dependent density functional theory linear response
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
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A simple effective potential for exchange
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inferred← citeshttps://doi.org/10.1016/j.apsusc.2010.11.033openalex-snapshot
Surface charging at the (100) surface of Cu doped and undoped Li2B4O7
inferred← citeshttps://doi.org/10.1016/j.apsusc.2016.12.246openalex-snapshot
Electronic characteristics of p-type transparent SnO monolayer with high carrier mobility
inferred← citeshttps://doi.org/10.1016/j.apsusc.2021.150588openalex-snapshot
2D CoGeSe3 monolayer as a visible-light photocatalyst with high carrier mobility: Theoretical prediction
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.153191openalex-snapshot
An emerging direct monolayer δ-AlP3: High stability, desirable carrier mobility, NO2-sensitive sensing performance, and superior catalytic properties toward the nitrogen reduction reaction
inferred← citeshttps://doi.org/10.1016/j.camwa.2012.11.023openalex-snapshot
Complexities in modeling of heterogeneous catalytic reactions
inferred← citeshttps://doi.org/10.1016/j.carbon.2018.04.006openalex-snapshot
Fluorographane C2FH: Stable and wide band gap insulator with huge excitonic effect
inferred← citeshttps://doi.org/10.1016/j.ccr.2014.12.016openalex-snapshot
A theoretical perspective on charge transfer in photocatalysis. The example of Ir-based systems
inferred← citeshttps://doi.org/10.1016/j.chemphys.2011.05.020openalex-snapshot
Accurate singlet and triplet excitation energies using the Localized Hartree–Fock Kohn–Sham potential
inferred← citeshttps://doi.org/10.1016/j.chemphys.2011.10.021openalex-snapshot
On the HSAB based estimate of charge transfer between adsorbates and metal surfaces
inferred← citeshttps://doi.org/10.1016/j.chphi.2026.101173openalex-snapshot
DFT-Based first-principles band-gap prediction in photocatalytic semiconductors
inferred← citeshttps://doi.org/10.1016/j.cocom.2025.e01122openalex-snapshot
Reproducible density functional theory predictions of bandgaps for materials
inferred← citeshttps://doi.org/10.1016/j.commatsci.2015.07.054openalex-snapshot
Ab-initio investigation of electronic and magnetic properties of the 18-valence-electron fully-compensated ferrimagnetic (CrV)XZ Heusler compounds: A prototype for spin-filter materials
inferred← citeshttps://doi.org/10.1016/j.commatsci.2017.08.003openalex-snapshot
Effect of disorder on the optical response of NiPt and Ni3Pt alloys
inferred← citeshttps://doi.org/10.1016/j.commatsci.2018.01.003openalex-snapshot
Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.05.024openalex-snapshot
Outer-valence Green’s function method using natural orbitals for ultrafast electron density dynamics
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.04.026openalex-snapshot
Theoretical study on gas decomposition mechanism of SF6 by quantum chemical calculation
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113295openalex-snapshot
Assessment of DFT methods for the prediction of detachment energies and electronic structures of complex and multiply charged anions
inferred← citeshttps://doi.org/10.1016/j.cpc.2009.12.021openalex-snapshot
A scalable and accurate algorithm for the computation of Hartree–Fock exchange
inferred← citeshttps://doi.org/10.1016/j.cpc.2010.04.018openalex-snapshot
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
inferred← citeshttps://doi.org/10.1016/j.cpc.2013.07.008openalex-snapshot
An efficient method of DFT/LDA band-gap correction
inferred← citeshttps://doi.org/10.1016/j.cpc.2014.03.016openalex-snapshot
Ab initio calculation of the deformation potential and photoelastic coefficients of silicon with a non-uniform finite-difference solver based on the local density approximation
inferred← citeshttps://doi.org/10.1016/j.cpc.2017.07.008openalex-snapshot
On the importance of local orbitals using second energy derivatives for d and f electrons
inferred← citeshttps://doi.org/10.1016/j.cpc.2021.108155openalex-snapshot
Quantum Dissipative Dynamics (QDD): A real-time real-space approach to far-off-equilibrium dynamics in finite electron systems
inferred← citeshttps://doi.org/10.1016/j.cpc.2025.109995openalex-snapshot
Automated workflow for non-empirical Wannier-localized optimal tuning of range-separated hybrid functionals
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.07.002openalex-snapshot
Improved Slater approximation to SIC–OEP
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.10.058openalex-snapshot
Photoinduced charge transfer in fullerene–donor dyads: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.cplett.2009.03.067openalex-snapshot
Theoretical approach to the conformational analysis of heteroaromatic dimers: 2-(2-Thienyl)pyrrole, 2-(2-thienyl)furan, and 2-(2-furyl)pyrrole
inferred← citeshttps://doi.org/10.1016/j.cplett.2009.08.027openalex-snapshot
Polarizabilities as a test of localized approximations to the self-interaction correction
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.03.028openalex-snapshot
Photoinduced charge transfer in heterofullerene–donor hybrids: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.10.055openalex-snapshot
Frozen density embedding calculations with the orbital-dependent localized Hartree–Fock Kohn–Sham potential
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.06.033openalex-snapshot
Ab initio structure and energetics of Pu(OH)4 and Pu(OH)4(H2O) clusters: Comparison between density functional and multi-reference theories
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.06.057openalex-snapshot
Performance of the M06 family of functionals in prediction of the charge transfer transition energies of the naphthalene–TCNE and pyrene–TCNE molecular complexes
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.2016.12.065openalex-snapshot
First principles study of mixed-stack charge-transfer pyromellitic diimide - diamino pyrene (PMDI - DAP) derivative
inferred← citeshttps://doi.org/10.1016/j.elspec.2014.06.003openalex-snapshot
Impact of molecular orbital distribution on photoelectron intensity for picene film
inferred← citeshttps://doi.org/10.1016/j.gca.2012.08.038openalex-snapshot
Understanding the trends in transition metal sorption by vacancy sites in birnessite
inferred← citeshttps://doi.org/10.1016/j.heliyon.2021.e07724openalex-snapshot
Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2019.01.106openalex-snapshot
2D Triphosphides: SbP3 and GaP3 monolayer as promising photocatalysts for water splitting
inferred← citeshttps://doi.org/10.1016/j.isci.2018.08.020openalex-snapshot
Exploring Oxidation State-Dependent Selectivity in Polymerization of Cyclic Esters and Carbonates with Zinc(II) Complexes
inferred← citeshttps://doi.org/10.1016/j.jallcom.2012.05.037openalex-snapshot
The electronic structure and optical properties of XSi(X=Fe,Ru,Os): A first principles investigation within the modified Becke–Johnson exchange potential plus LDA
inferred← citeshttps://doi.org/10.1016/j.jece.2023.110711openalex-snapshot
Theoretical and experimental insight into the construction of FTO/NiSe2/BiVO4 photoanode towards an efficient charge separation for the degradation of pharmaceuticals in water
inferred← citeshttps://doi.org/10.1016/j.jmmm.2014.08.014openalex-snapshot
Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe
inferred← citeshttps://doi.org/10.1016/j.jmmm.2018.02.015openalex-snapshot
Exchange and magnetic order in bulk and nanostructured Fe5Si3
inferred← citeshttps://doi.org/10.1016/j.jmmm.2020.166578openalex-snapshot
Oxygen doping and polaron magnetic coupling in Alq3 films
inferred← citeshttps://doi.org/10.1016/j.jpcs.2014.05.014openalex-snapshot
On a solution of the self-interaction problem in Kohn–Sham density functional theory
inferred← citeshttps://doi.org/10.1016/j.jpcs.2014.09.013openalex-snapshot
Solving the self-interaction problem in Kohn–Sham density functional theory: Application to atoms
inferred← citeshttps://doi.org/10.1016/j.jpcs.2015.10.006openalex-snapshot
Reformulation of density functional theory for N-representable densities and the resolution of the v-representability problem
inferred← citeshttps://doi.org/10.1016/j.jphotochemrev.2013.10.004openalex-snapshot
Computational studies of charge transfer in organic solar photovoltaic cells: A review
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2017.07.076openalex-snapshot
THD-graphene used for a selective gas detector
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130544openalex-snapshot
Synthesis, structural investigation, computational study, antimicrobial activity and molecular docking studies of novel synthesized (E)-4-((pyridine-4-ylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide from pyridine-4-carboxaldehyde and sulfadiazine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133187openalex-snapshot
Synthesis, experimental antimicrobial activity, theoretical vibrational analysis, quantum chemical modeling and molecular docking studies of (E)-4-(benzylideneamino)benzenesulfonamide
inferred← citeshttps://doi.org/10.1016/j.mseb.2008.11.022openalex-snapshot
Impact of bridge- and double-bonded oxygen on OH-terminated Si quantum dots: A density-functional–Hartree–Fock study
inferred← citeshttps://doi.org/10.1016/j.orgel.2010.11.010openalex-snapshot
Density-functional theoretical study of fluorination effect on organic/metal interfaces
inferred← citeshttps://doi.org/10.1016/j.orgel.2011.12.003openalex-snapshot
Theoretical characterization of the TTF/Au (111) interface: STM imaging, band alignment and charging energy
inferred← citeshttps://doi.org/10.1016/j.orgel.2012.09.003openalex-snapshot
Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units
inferred← citeshttps://doi.org/10.1016/j.orgel.2014.03.040openalex-snapshot
Orbital gap predictions for rational design of organic photovoltaic materials
inferred← citeshttps://doi.org/10.1016/j.physb.2012.02.001openalex-snapshot
First-principles investigation of Fe-doped MgSiO3-ilmenite
inferred← citeshttps://doi.org/10.1016/j.physe.2021.114806openalex-snapshot
Electronic properties of transition metal embedded twin T-graphene: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.physleta.2008.06.069openalex-snapshot
Self-interaction correction in a simple model
inferred← citeshttps://doi.org/10.1016/j.physleta.2016.08.041openalex-snapshot
Generalization of the variational principle and the Hohenberg and Kohn theorems for excited states of Fermion systems
inferred← citeshttps://doi.org/10.1016/j.physleta.2019.03.007openalex-snapshot
Is an interacting ground state (pure state) v-representable density also non-interacting ground state v-representable by a Slater determinant? In the absence of degeneracy, yes!
inferred← citeshttps://doi.org/10.1016/j.physletb.2023.137913openalex-snapshot
Accurate relativistic density functional for exchange energy of atomic nuclei
inferred← citeshttps://doi.org/10.1016/j.physrep.2013.03.002openalex-snapshot
Density functionals and model Hamiltonians: Pillars of many-particle physics
inferred← citeshttps://doi.org/10.1016/j.physrep.2014.06.002openalex-snapshot
Density functional theory: Foundations reviewed
inferred← citeshttps://doi.org/10.1016/j.physrep.2014.07.003openalex-snapshot
Electrons as probes of dynamics in molecules and clusters: A contribution from Time Dependent Density Functional Theory
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