Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave function.
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Simulation of X-ray absorption spectra with orthogonality constrained density functional theoryQuantifying the Electron Donor and Acceptor Abilities of the Ketimide Ligands in M(N═C(t)Bu2)4 (M = V, Nb, Ta).Energy level modeling of lanthanide materials: review and uncertainty analysis.L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz.A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy.Electronic structure of CuTPP and CuTPP(F) complexes: a combined experimental and theoretical study II.Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems.A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study.Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2@C78]- and [Gd2@C80].L2,3-edges absorption spectra of a 2D complex system: a theoretical modelling.The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study.Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.High energy resolution core-level X-ray spectroscopy for electronic and structural characterization of osmium compoundsQuantum Chemistry and EPR Parameters
P2860
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P2860
Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave function.
description
2013 nî lūn-bûn
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2013年の論文
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2013年学术文章
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2013年学术文章
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@zh-hans
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name
Excited states of large open-s ...... ll ground state wave function.
@en
Excited states of large open-s ...... ll ground state wave function.
@nl
type
label
Excited states of large open-s ...... ll ground state wave function.
@en
Excited states of large open-s ...... ll ground state wave function.
@nl
prefLabel
Excited states of large open-s ...... ll ground state wave function.
@en
Excited states of large open-s ...... ll ground state wave function.
@nl
P356
P1476
Excited states of large open-s ...... ll ground state wave function.
@en
P304
P356
10.1021/JP3126126
P407
P577
2013-04-02T00:00:00Z