Curvature and Frontier Orbital Energies in Density Functional Theory.
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Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.Computational design of concomitant type-I and type-II porphyrin sensitized solar cells.Local-hybrid functional based on the correlation length.Density-functional errors in ionization potential with increasing system size.Ultrafast charge-transfer in organic photovoltaic interfaces: geometrical and functionalization effects.A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange.Extreme density-driven delocalization error for a model solvated-electron system.Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost.Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue.The ionic versus metallic nature of 2D electrides: a density-functional description.Breaking the theoretical scaling limit for predicting quasiparticle energies: the stochastic GW approach.Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations.Interfacial electronic structure of Cl6SubPc non-fullerene acceptors in organic photovoltaics using soft X-ray spectroscopies.Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel.Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.Koopmans' analysis of chemical hardness with spectral-like resolution.Correlated one-body potential from second-order Møller-Plesset perturbation theory: alternative to orbital-optimized MP2 method.Global and local curvature in density functional theory.Piecewise linearity of approximate density functionals revisited: implications for frontier orbital energies.Towards quantifying the role of exact exchange in predictions of transition metal complex properties.Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model.Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems.Synthesis and properties of salicyladehyde salicyhydrazone derivatives and their europium complexes.Chemical Reactivity Properties, p Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A⁻H Peptides of Marine Origin Studied by Means of Conceptual DFT
P2860
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P2860
Curvature and Frontier Orbital Energies in Density Functional Theory.
description
2012 nî lūn-bûn
@nan
2012 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Curvature and Frontier Orbital Energies in Density Functional Theory.
@ast
Curvature and Frontier Orbital Energies in Density Functional Theory.
@en
Curvature and Frontier Orbital Energies in Density Functional Theory.
@nl
type
label
Curvature and Frontier Orbital Energies in Density Functional Theory.
@ast
Curvature and Frontier Orbital Energies in Density Functional Theory.
@en
Curvature and Frontier Orbital Energies in Density Functional Theory.
@nl
prefLabel
Curvature and Frontier Orbital Energies in Density Functional Theory.
@ast
Curvature and Frontier Orbital Energies in Density Functional Theory.
@en
Curvature and Frontier Orbital Energies in Density Functional Theory.
@nl
P50
P356
P1476
Curvature and Frontier Orbital Energies in Density Functional Theory.
@en
P2093
P304
P356
10.1021/JZ3015937
P577
2012-12-04T00:00:00Z