Search results
- 1.0442714 - ÚOCHB 2015 US eng A - Abstract
Exner, T. E. - Frank, A. - Miller, H. M. - Dračínský, Martin
Importance of conformational sampling and solvent effects on the quantum-chemical calculation of NMR chemical shifts in biomolecular systems.
248th ACS National Meeting & Exposition. San Francisco: American Chemical Society, 2014. 122COMP.
[ACS National Meeting & Exposition /248./. 10.08.2014-14.08.2014, San Francisco]
Institutional support: RVO:61388963
Keywords : quantum chemical calculation * NMR
Subject RIV: CC - Organic Chemistry
Permanent Link: http://hdl.handle.net/11104/0245549 - 2.0431664 - ÚOCHB 2015 GB eng A - Abstract
Exner, T. E. - Frank, A. - Möller, H. M. - Dračínský, Martin
Can quantum-chemical NMR chemical shifts be used as criterion for force-field development.
Journal of Cheminformatics. BioMed Central. Roč. 6, Suppl 1 (2014), O2. ISSN 1758-2946. E-ISSN 1758-2946.
[German Conference on Chemoinformatics /9./. 10.11.2013-12.11.2013, Fulda]
Institutional support: RVO:61388963
Keywords : molecular dynamics * DFT calculations * NMR spectroscopy
Subject RIV: CC - Organic Chemistry
Permanent Link: http://hdl.handle.net/11104/0236404