Comparative Experimental and Theoretical Study of the Fe L2,3 -Edges X-ray Absorption Spectroscopy in Three Highly Popular, Low-Spin Organoiron Complexes: [Fe(CO)5 ], [(η5 -C5 H5 )Fe(CO)(μ-CO)]2 , and [(η5 -C5 H5... (original ) (raw ) Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions
Tamás Rozgonyi
Journal of Chemical Theory and Computation, 2012
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Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)
Timothy Robinson
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Comparison of density functionals for differences between the high- ([sup 5]T[sub 2g]) and low- ([sup 1]A[sub 1g]) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS[sub 4]’)]
Markus Reiher
The Journal of Chemical Physics, 2005
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Tracking excited-state charge and spin dynamics in iron coordination complexes
Wenkai Zhang
2014
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Comparison of density functionals for energy and structural differences between the high- [[sup 5]T[sub 2g]: (t[sub 2g])[sup 4](e[sub g])[sup 2]] and low- [[sup 1]A[sub 1g]: (t[sub 2g])[sup 6](e[sub g])[sup 0]] spin states of the hexaquoferrous cation [Fe(H[sub 2]O)[sub 6]][sup 2+]
Frank Neese
The Journal of Chemical Physics, 2004
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X-ray photoelectron spectra of iron complexes: Correlation of iron 2p satellite intensity with complex spin state
Patrick Brant
Journal of Electron Spectroscopy and Related Phenomena, 1983
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Comparison of density functionals for the study of the high spin low spin gap in Fe(III) spin crossover complexes
Darunee Sertphon
International Journal of Quantum Chemistry, 2017
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Importance of the Basis Set for the Spin-State Energetics of Iron Complexes
mireia guell
Journal of Physical Chemistry A, 2008
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Fe L-Edge X-ray Absorption Spectra of Fe(II) Polypyridyl Spin Crossover Complexes from Time-Dependent Density Functional Theory
Weijie Hua
The Journal of Physical Chemistry A, 2013
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Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction
Roberta Poloni
Journal of Chemical Theory and Computation, 2020
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Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states
Mickael Delcey
The Journal of chemical physics, 2014
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Heiko Wende
Physical Review B, 2011
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Frans Asmuruf
2010
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Some observations concerning the orbital reduction factor in low-spin iron(III) complexes
Simon Cotton
1972
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Using Ultrafast X-ray Spectroscopy To Address Questions in Ligand-Field Theory: The Excited State Spin and Structure of [Fe(dcpp)2]2+
Christian Bressler
Inorganic Chemistry, 2019
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S K-Edge X-Ray Absorption Spectroscopy and Density Functional Theory Studies of High and Low Spin {FeNO}(7) Thiolate Complexes: Exchange Stabilization of Electron Delocalization in {FeNO}(7) and {FeO2}(8)
Abhishek Dey
Inorganic Chemistry, 2011
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Alfredo Vargas
Chemphyschem, 2005
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(TAML)Fe IV O Complex in Aqueous Solution: Synthesis and Spectroscopic and Computational Characterization
Terrence Collins
Inorganic Chemistry, 2008
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Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
Saadullah Aziz
The Journal of chemical physics, 2015
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A Combined Spectroscopic and Computational Study of a High-Spin S = 7/2 Diiron Complex with a Short Iron–Iron Bond
Allison Dzubak , Laura Gagliardi
Inorganic Chemistry, 2012
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Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules
Marcel Nooijen
The Journal of Chemical Physics, 2019
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Progress in Electronic Structure Calculations on Spin-Crossover Complexes
Hauke Paulsen
European Journal of Inorganic Chemistry, 2013
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AN AB INITIO MOLECULAR ORBITAL STUDY OF LOW LYING ELECTRONIC EXCITED STATES OF FeC
Tetsuya Taketsugu
2000
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On the R-dependence of the spin-orbit coupling constant: Potential energy functions of Xe[sub 2][sup +] by high-resolution photoelectron spectroscopy and ab initio quantum chemistry
Markus Reiher
The Journal of Chemical Physics, 2008
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Probing the 3d Spin Momentum with X-ray Emission Spectroscopy: The Case of Molecular-Spin Transitions
Szilvia KARPATI
The Journal of Physical Chemistry B, 2006
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The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI
Michael Schuurman
The Journal of Chemical Physics
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Spin–orbit and exchange interactions in molecular inner shell spectroscopy
Nobuhiro Kosugi
Journal of Electron Spectroscopy and Related Phenomena, 2004
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Many-body perturbation theory for spin-forbidden two-photon spectroscopy of f-element compounds and its application to Eu2+ in CaF2
Gary Burdick
2002
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Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory
Stanislav Komorovsky
Inorganic Chemistry, 2021
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Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl< sub> 4 case study
Maurizio Casarin
2005
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