Photoinduced structural dynamics of molecular systems mapped by time-resolved X-ray methods
We review the tremendous advances in ultrafast X-ray science, over the past 15 years,
making the best use of new ultrashort X-ray sources including table-top or large-scale …
making the best use of new ultrashort X-ray sources including table-top or large-scale …
Synthetic Fe/Cu complexes: toward understanding heme-copper oxidase structure and function
Heme-copper oxidases (HCOs) are terminal enzymes on the mitochondrial or bacterial
respiratory electron transport chain, which utilize a unique heterobinuclear active site to …
respiratory electron transport chain, which utilize a unique heterobinuclear active site to …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
On the accuracy of density functional theory in transition metal chemistry
JN Harvey - Annual Reports Section" C"(Physical Chemistry), 2006 - pubs.rsc.org
Density Functional Theory has become very widely used to study the electronic structure
and related properties of transition metal complexes. Despite the many successes obtained …
and related properties of transition metal complexes. Despite the many successes obtained …
Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data
M Radoń - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
The accuracy of relative spin-state energetics predicted by selected quantum chemistry
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …
Accurate spin-state energies for iron complexes
M Swart - Journal of chemical theory and computation, 2008 - ACS Publications
A critical assessment of the OPBE functional is made for its performance for the geometries
and spin-states of iron complexes. In particular, we have examined its performance for the …
and spin-states of iron complexes. In particular, we have examined its performance for the …
Light-induced spin crossover in Fe (II)-based complexes: The full photocycle unraveled by ultrafast optical and X-ray spectroscopies
The light-induced spin and structure changes upon excitation of the singlet metal-to-ligand
charge transfer (1MLCT) state of Fe (II)-polypyridine complexes are investigated in detail in …
charge transfer (1MLCT) state of Fe (II)-polypyridine complexes are investigated in detail in …
Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh …
The electronic structure and low-lying electronic states of a CoIII (diiminato)(NPh) complex
have been studied using multiconfigurational wave function theory (CASSCF/CASPT2). The …
have been studied using multiconfigurational wave function theory (CASSCF/CASPT2). The …
Theoretical study of spin crossover in 30 iron complexes
KP Kepp - Inorganic Chemistry, 2016 - ACS Publications
Iron complexes are important spin crossover (SCO) systems with vital roles in oxidative
metabolism and promising technological potential. The SCO tendency depends on the free …
metabolism and promising technological potential. The SCO tendency depends on the free …
Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond …
Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional
approximations and 29 others against representative databases for diverse bond energies and …
approximations and 29 others against representative databases for diverse bond energies and …