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Keywords: Metody chemii kwantowej - DFT / ab initio

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12 projects found matching your search criteria:

1. Refinement of the OPLS-AA force field parameters for selected phospholipids on the basis of quantum-mechanical calculati…

Principal investigator: dr Anna Wójcik-Augustyn

Uniwersytet Jagielloński, Wydział Biochemii, Biofizyki i Biotechnologii

Call: SONATA 9, Panel: ST4
2. Novel explorations of bonding in diatomic van der Waals molecules: high resolution rotational spectroscopy and advanced …

Principal investigator: prof. Jarosław Stanisław Koperski

Uniwersytet Jagielloński, Wydział Fizyki, Astronomii i Informatyki Stosowanej

Call: OPUS 9, Panel: ST4
3. Electronic resonance states in molecules studied with the Feshbach projection technique and equation-of-motion coupled-c…

Principal investigator: dr Wojciech Skomorowski

Uniwersytet Warszawski, Centrum Nowych Technologii Uniwersytetu Warszawskiego

Call: SONATA 16, Panel: ST4
4. Ab initio Molecular Dynamics Study on the Influence of Noncovalent Interactions on Mechanochemical Reactivity of Disulfi…

Principal investigator: dr Przemysław Damian Dopieralski

Uniwersytet Wrocławski, Wydział Chemii

Call: OPUS 19, Panel: ST4
5. From Schiff bases towards new molecular photoswitches

Principal investigator: Joanna Jankowska

Uniwersytet Warszawski, Wydział Chemii

Call: PRELUDIUM 3, Panel: ST4
6. High precision calculations of energy levels in beryllium-like systems

Principal investigator: dr Mariusz Puchalski

Uniwersytet im. Adama Mickiewicza w Poznaniu, Wydział Chemii

Call: OPUS 8, Panel: ST4
7. Photochemistry and photophysics of the prebiotic synthetic routes to biomolecules.

Principal investigator: dr hab. Robert Władysław Góra

Politechnika Wrocławska

Call: OPUS 12, Panel: ST4
8. Astrochemistry of sulfur: reaction network and spectroscopy.

Principal investigator: dr Marcin Piotr Gronowski

Instytut Chemii Fizycznej Polskiej Akademii Nauk

Call: OPUS 9, Panel: ST4
9. New level of accuracy in nonadiabatic calculations for the hydrogen molecule using Kolos-Wolniewicz wave functions

Principal investigator: prof. Jacek Komasa

Uniwersytet im. Adama Mickiewicza w Poznaniu, Wydział Chemii

Call: OPUS 7, Panel: ST4
10. Fotochemistry and Photophysics of Thiated Prebiotic Precursors of Nucleotides

Principal investigator: dr Mikołaj Jan Janicki

Politechnika Wrocławska

Call: PRELUDIUM 17, Panel: ST4
11. High-precision theoretical spectroscopy of core-excited and core-ionized electronic states

Principal investigator: dr Wojciech Skomorowski

Uniwersytet Warszawski

Call: OPUS 28, Panel: ST4
12. Ground state vs. excited state - description of interactions in systems containing bicyclic and tricyclic aromatic compo…

Principal investigator: dr hab. Aneta Bożena Jezierska

Uniwersytet Wrocławski, Wydział Chemii

Call: OPUS 9, Panel: ST4

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