Klaus R. Liedl

Dennis F. Dinu, MSc


Theoretical Chemistry
Faculty of Chemistry and Phamracy
Center for Molecular Biosciences
Leopold-Franzens-University Innsbruck
Dennis Dinu


Innrain 80/82
A-6020 Innsbruck
0043 512 507 57120


General Interest:
Recent developments in computational chemistry
with respect to applicability in experimental research.
Primarily with focus on ab-initio approaches
for describing molecular structure.

Master Thesis:
Accuracy and feasibility of variational approaches that solve the nuclear Schroedinger equation in order to compute anharmonic vibrational energies, i.e. infrared spectra.
key methods: VSCF, VCI

Bachelor Thesis:
Performance of various exchange-correlation functionals in estimating torsional barrier heights of drug-relevant molecular functionalities. Initiated by Böringer Ingelheim.
key methods: DFT, CCSD(T)


"Systematic Conformational Analysis with Density Functional Theory",
Böhringer-Ingelheim, Biberach (DE), December 2015


"Systematic Conformational Analysis with Density Functional Theory",
MolMod2016 - Molecular Modeling in Chemistry and Chemical Engineering, Babeș-Bolyai University, Cluj-Napoca/Klausenburg (RO), November 2016

"Systematic Conformational Analysis with Density Functional Theory",
6th CMBI - Center for Molecular Biosciences Innsbruck - Meeting, University of Innsbruck, Gnadenwald (AT), March 2016