Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- Y. Shao, Zhengting Gan, M. Head‐Gordon
- ChemistryMolecular Physics
- 3 September 2014
Detailed benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset methods for intermolecular interactions, and tests of the accuracy of implicit solvation models are provided.
Thermal and Optical Switching of Iron(II) Complexes
- P. Gütlich, A. Hauser, H. Spiering
- Physics, Chemistry
- 2 November 1994
Transition metal chemistry contains a class of complex compounds for which the spin state of the central atom changes from high spin to low spin when the temperature is lowered. This is accompanied…
Light-induced spin crossover and the high-spin→low-spin relaxation
- A. Hauser
- Physics
- 2004
The discovery of a light-induced spin transition at cryogenic temperatures in a series of iron(II) spin-crossover compounds in 1984 has had an enormous impact on spin-crossover research. Apart from…
Low-temperature lifetimes of metastable high-spin states in spin-crossover and in low-spin iron(II) compounds: The rule and exceptions to the rule
- A. Hauser, C. Enachescu, M. L. Daku, A. Vargas, Nahid Amstutz
- Physics, Chemistry
- 1 July 2006
Light-induced excited spin state trapping in a transition-metal complex: The hexa-1-propyltetrazole-iron (II) tetrafluoroborate spin-crossover system
- S. Decurtins, P. Gütlich, C. Köhler, H. Spiering, A. Hauser
- Chemistry, Physics
- 2 March 1984
Ligand field theoretical considerations
- A. Hauser
- Physics, Chemistry
- 2004
The phenomenon of the thermal spin transition, as observed for octahedral transition metal complexes having a d 4 to d 7 electronic configuration, can be fully rationalised on the basis of ligand…
Spin-crossover in cobalt(II) imine complexes
- Itana Krivokapic, M. Zerara, A. Hauser
- ChemistryCoordination chemistry reviews
- 1 February 2007
Structural determination of a short-lived excited iron(II) complex by picosecond x-ray absorption spectroscopy.
- W. Gawelda, V. Pham, M. Chergui
- Physics, ChemistryPhysical Review Letters
- 2 February 2007
The structural relaxation from the high spin to the low spin state was followed over the entire lifetime of the excited state and an Fe-N bond elongation of 0.2 A in the quintet state compared to the singlet ground state is delivered.
Intersystem crossing in Fe(II) coordination compounds
- A. Hauser, P. Adler, Andreas Vef
- Chemistry, Physics
- 6 December 1991
Fused donor-acceptor ligands in RuII chemistry: synthesis, electrochemistry and spectroscopy of [Ru(bpy)3-n(TTF-dppz)n](PF6)2.
- C. Goze, C. Leiggener, S. Decurtins
- ChemistryChemPhysChem
- 16 July 2007
The TTF fragments as electron donors thus induce a ligand-to-ligand charge-separated (LLCS) state of the form TTF-dppz- -Ru(2+)-dppZ-TTF(+) state, which is four orders of magnitude longer than that of 0.4 ns for the ILCT state, because recombination of charges on two different ligands is substantially slower.
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