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Photoprocesses are ubiquitous in nature, science, and engineering. The understanding as well as the optimization of photochemical and photophysical properties of molecular systems requires computational tools that are able to describe the dynamical evoluti ...
The ligand-field (LF) transition energies of the Co(NH3)(6)(3+) ion have been computed with multiconfiguration quasidegenerate second-order perturbation theory (MCQDPT2). The water solvent was treated with the polarizable continuum model (PCM), and the env ...
We have solved and refined the crystal structure of the orthorhombic gamma-phase of Ca(BD4)(2) by combined synchrotron X-ray powder diffraction, neutron powder diffraction, and ab initio calculations. Among five structural candidates giving the same qualit ...
Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...
The conformation of circular DNA molecules of various lengths adsorbed in a 2D conformation on a mica surface is studied. The results confirm the conjecture that the critical exponent ν is topologically invariant and equal to the self-avoiding walk value ( ...
We demonstrate a giant Rashba-type spin splitting on a semiconducting substrate by means of a Bi-trimer adlayer on a Si(111) wafer. The in-plane inversion symmetry is broken inducing a giant spin splitting with a Rashba energy of about 140 meV, much larger ...
DFT methods in combination with NMR spectroscopy are used to investigate possible variants of the mol. structure of the ion pairs of the ionic liq. (IL) 1-ethyl-3-methylimidazolium tetrafluoroborate, [EMIM][BF4], in dichloromethane. According to the comput ...
Among the different natural hazards, rockfall has an important place even though other natural hazards could affect more people or have greater consequences. The phenomenon may be further classified according to the size of the largest blocks and the total ...
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. We study here bulk crystalline aluminum from first principles at pressures up to 2500 GPa - soon within reach of ...