Advanced computational methodologies in the field of modeling of hydrogen-bonded systems have been presented, mainly those based on the treatment of nuclear motion beyond the Born-Oppenheimer approximation and the solving of the vibrational Schroedinger equation. The computational study published and presented in this report as the third entry in the scientific achievement section (section 6) has been outlined in detail.
B.04 Guest lecture
COBISS.SI-ID: 3744794We presented in this lecture the relevance of periodic quantum mechanical computational methods and their application as supporting tool for crystallographic studies. Among the examples we also stressed our studies of zeolites.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 3959578Our recent periodic Hartree-Fock study of the Ti-site preference problem in TS-1 has been presented in this talk. More details can be found in the corresponding paper presented in Section 6 of this report.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 3959834The poster presented at the international conference included an upgrade to the periodic Hartree-Fock study of the structure of TS-1 in that (a) the more reliable DFT method has been used, (b) the unit cell of TS-1 has been relaxed during structure optimization, and (c) lower-symmetry space groups have been employed, allowing for lower concentration of titanium. The presented results were on a preliminary level; the full study is near completion and will be published shortly.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 4108570Advanced molecular modeling technologies have been presented in this talk, with a special focus devoted to the studies of crystalline matter, spectroscopy and reactivity. The presentation included various examples of our recent studies of the structure and catalytic activity of TS-1.
B.04 Guest lecture
COBISS.SI-ID: 4114458