Screened hybrid density functionals for solid-state chemistry and physics
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An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insightsOuter-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.Chemical shift tensors: theory and application to molecular structural problems.Unusual structural and electronic properties of porous silicene and germanene: insights from first-principles calculations.Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory.Spatial Electron-hole Separation in a One Dimensional Hybrid Organic-Inorganic Lead IodideFranckeite as a naturally occurring van der Waals heterostructureThe calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme.Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent tests.Strong intermolecular exciton couplings in solid-state circular dichroism of aryl benzyl sulfoxides.Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals.Pressure dependent stability and structure of carbon dioxide--a density functional study including long-range corrections.Chemically accurate simulation of a prototypical surface reaction: H2 dissociation on Cu(111).Correlation functional in screened-exchange density functional theory procedures.Alkaline-earth metal (Mg) polynitrides at high pressure as possible high-energy materials.Click Chemistry Derived Pyridazines: Electron-Deficient Building Blocks with Defined Conformation and Packing Structure.Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides.Reducing density-driven error without exact exchange.Comprehensive benchmarking of density matrix functional approximations.Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2.N,F-Monodoping and N/F-codoping effects on the electronic structures and optical performances of Zn2GeO4.A hybrid density functional study on the electron and hole trap states in anatase titanium dioxide.Self-consistent second-order Green's function perturbation theory for periodic systems.Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh).Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.Accurate alkynyl radical structures from density functional calculations without Hartree-Fock exchange.Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional.Rare Earth Interstitials in Ge: A Hybrid Density Functional Theory StudyMonolayer MoS2: Trigonal warping, theΓvalley, and spin-orbit coupling effectsCu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theoryResearch progress and materials selection guidelines on mixed conducting perovskite-type ceramic membranes for oxygen productionFirst Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and AdvancesHONPAS: A linear scaling open-source solution for large system simulationsElectronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinidesMany-electron self-interaction and spin polarization errors in local hybrid density functionalsRange-separated local hybridsOrigin of Magnetism and Quasiparticles Properties in Cr-DopedTiO2
P2860
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P2860
Screened hybrid density functionals for solid-state chemistry and physics
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
2008年论文
@zh
2008年论文
@zh-cn
name
Screened hybrid density functionals for solid-state chemistry and physics
@en
type
label
Screened hybrid density functionals for solid-state chemistry and physics
@en
prefLabel
Screened hybrid density functionals for solid-state chemistry and physics
@en
P2093
P2860
P356
P1476
Screened hybrid density functionals for solid-state chemistry and physics
@en
P2093
Benjamin G Janesko
Gustavo E Scuseria
Thomas M Henderson
P2860
P304
P356
10.1039/B812838C
P407
P577
2008-11-05T00:00:00Z