Density functionals that recognize covalent, metallic, and weak bonds.
about
Covalent dependence of octahedral rotations in orthorhombic perovskite oxides.Semilocal density functional obeying a strongly tightened bound for exchangeExchange functionals based on finite uniform electron gases.Role of 2D and 3D defects on the reduction of LaNiO3 nanoparticles for catalysis.Gedanken densities and exact constraints in density functional theory.mBEEF: an accurate semi-local Bayesian error estimation density functional.Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality.Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics.Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals.Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules.Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.Van der Waals coefficients beyond the classical shell model.Dehalogenation of chloroalkanes by nickel(i) porphyrin derivatives, a computational study.Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energymBEEF-vdW: Robust fitting of error estimation density functionalsThe contact of graphene with Ni(111) surface: description by modern dispersive forces approachesInterpretation of the reduced density gradientTesting density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr
P2860
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P2860
Density functionals that recognize covalent, metallic, and weak bonds.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年学术文章
@wuu
2013年学术文章
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2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
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2013年學術文章
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2013年學術文章
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name
Density functionals that recognize covalent, metallic, and weak bonds.
@en
Density functionals that recognize covalent, metallic, and weak bonds.
@nl
type
label
Density functionals that recognize covalent, metallic, and weak bonds.
@en
Density functionals that recognize covalent, metallic, and weak bonds.
@nl
prefLabel
Density functionals that recognize covalent, metallic, and weak bonds.
@en
Density functionals that recognize covalent, metallic, and weak bonds.
@nl
P2093
P2860
P1476
Density functionals that recognize covalent, metallic, and weak bonds.
@en
P2093
Adrienn Ruzsinszky
Gustavo E Scuseria
Jianwei Sun
John P Perdew
P2860
P304
P356
10.1103/PHYSREVLETT.111.106401
P407
P577
2013-09-04T00:00:00Z