Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f-d transitions by density functional theory.
about
A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT).On the calculation of multiplet energies of three-open-shell 4f135fn6d1 electron configuration by LFDFT: modeling the optical spectra of 4f core-electron excitation in actinide compounds.Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations.Charge transfer induced energy storage in CaZnOS:Mn - insight from experimental and computational spectroscopy.Core electron excitations in U(4+): modelling of the nd(10)5f(2)→nd(9)5f(3) transitions with n = 3, 4 and 5 by ligand field tools and density functional theory.
P2860
Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f-d transitions by density functional theory.
description
2015 nî lūn-bûn
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2015年の論文
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2015年学术文章
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2015年学术文章
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2015年学术文章
@zh-hans
2015年学术文章
@zh-my
2015年学术文章
@zh-sg
2015年學術文章
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2015年學術文章
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2015年學術文章
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name
Development and applications o ...... by density functional theory.
@en
type
label
Development and applications o ...... by density functional theory.
@en
prefLabel
Development and applications o ...... by density functional theory.
@en
P2860
P50
P356
P1476
Development and applications o ...... s by density functional theory
@en
P2093
Andrea Barbiero
Mohammed Sahnoun
P2860
P304
18547-18557
P356
10.1039/C5CP02349A
P407
P577
2015-07-01T00:00:00Z