 | ao. Univ.-Prof. i.R. Dr. Alfred Karpfen University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria alfred.karpfen@univie.ac.at +43 1 4277 52760 |
| Focus Area |
| Ab initio and density functional calculations on molecules, clusters and polymers with particular emphasis on all aspects of intermolecular interaction, in particular, hydrogen bonding, halogen bonding, cooperative effects, and vibrational spectroscopy. For more details see http://homepage.univie.ac.at/alfred.karpfen |
| Publications |
On the interaction of propynal with HNO, HF, HCl, H2O, CH3OH, and NH3: Red- and blue-shifting hydrogen bonds and tetrel bonds Comp. Theor. Chem. 1160, 1-13, (2019), DOI: 10.1016/j.comptc.2019.05.010 6. P. Wolschann, A. Karpfen* BLUE-SHIFTED FORMYL C-H STRETCHING FREQUENCIES IN HYDROGEN-BONDED AND HALOGEN-BONDED COMPLEXES OF BENZALDEHYDE, N-BENZYLIDENEAMINE AND N-BENZYLIDENEMETHYLAMINE Wiadomości Chemiczne 73, 3-4, (2019) 5. A. Karpfen On the interaction of cyanoformaldehyde with HNO, HF, HCl, H2O, and CH3OH: A preference for orthogonal structures Comp. Theor. Chem. 1120, 34-45, (2017), DOI: 10.1016/j.comptc.2017.09.022 4. A. Karpfen On the structure of the H2CO-HNO dimer: Planar or orthogonal? Comp. Theor. Chem. 1108, 10-17, (2017), DOI: 10.1016/j.comptc.2017.02.031 3. C. Rungnim, R. Chanajaree, T. Rungrotmongkol, S. Hannongbua, N. Kungwan, P. Wolschann, A. Karpfen, V. Parasuk How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster? J. Mol. Model 22, 85, (2016), DOI: 10.1007/s00894-016-2937-9 2. A. Karpfen On the potential energy surfaces of dimers formed between trans-glyoxal, trans-acrolein and formaldehyde Comp. Theor. Chem. 1061, 60-71, (2015), DOI: 10.1016/j.comptc.2015.03.001 |