Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin-Orbit Coupling.
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Analytical energy gradient for the two-component normalized elimination of the small component method.Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling.Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods.Relativistic calculations of magnetic resonance parameters: background and some recent developments.Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods.Time-dependent density functional theory for calculating origin-independent optical rotation and rotatory strength tensors.Computational Analysis of47/49Ti NMR Shifts and Electric Field Gradient Tensors of Half-Titanocene Complexes: Structure-Bonding-Property Relationships
P2860
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P2860
Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin-Orbit Coupling.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
Electric Field Gradients Calcu ...... Including Spin-Orbit Coupling.
@en
type
label
Electric Field Gradients Calcu ...... Including Spin-Orbit Coupling.
@en
prefLabel
Electric Field Gradients Calcu ...... Including Spin-Orbit Coupling.
@en
P356
P1476
Electric Field Gradients Calcu ...... Including Spin-Orbit Coupling.
@en
P2093
Fredy Aquino
P304
P356
10.1021/CT1002847
P577
2010-09-01T00:00:00Z