Theoretical and numerical assessments of spin-flip time-dependent density functional theory.
about
Double-core excitations in formamide can be probed by X-ray double-quantum-coherence spectroscopy.Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method.General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks.Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application.Spin the light off: rapid internal conversion into a dark doublet state quenches the fluorescence of an RNA spin label.Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements.A general spin-complete spin-flip configuration interaction method.Optimizing conical intersections of solvated molecules: the combined spin-flip density functional theory/effective fragment potential method.Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation.First order nonadiabatic coupling matrix elements between excited states: implementation and application at the TD-DFT and pp-TDA levels.Optimizing minimum free-energy crossing points in solution: linear-response free energy/spin-flip density functional theory approach.Spin-state energies of heme-related models from spin-flip TDDFT calculations.
P2860
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P2860
Theoretical and numerical assessments of spin-flip time-dependent density functional theory.
description
2012 nî lūn-bûn
@nan
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
2012年论文
@zh
2012年论文
@zh-cn
name
Theoretical and numerical asse ...... ent density functional theory.
@en
Theoretical and numerical asse ...... ent density functional theory.
@nl
type
label
Theoretical and numerical asse ...... ent density functional theory.
@en
Theoretical and numerical asse ...... ent density functional theory.
@nl
prefLabel
Theoretical and numerical asse ...... ent density functional theory.
@en
Theoretical and numerical asse ...... ent density functional theory.
@nl
P2860
P356
P1476
Theoretical and numerical asse ...... dent density functional theory
@en
P2093
Zhendong Li
P2860
P304
P356
10.1063/1.3676736
P407
P50
P577
2012-01-01T00:00:00Z