Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels.

Autor: Vrška, Dávid, Pitoňák, Michal, Bučko, Tomáš

Publikováno v: Journal of Chemical Physics; 5/7/2024, Vol. 160 Issue 17, p1-9, 9p

Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2 and C2Au4.

Autor: Vrška, Dávid¹ (AUTHOR), Neogrády, Pavel¹ (AUTHOR), Kellö, Vladimir¹ (AUTHOR), Urban, Miroslav¹ (AUTHOR), Pitoňák, Michal^1,2 (AUTHOR) michal.pitonak@uniba.sk

Publikováno v: International Journal of Quantum Chemistry. 12/15/2023, Vol. 123 Issue 24, p1-15. 15p.

Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2 and C2Au4.

Autor: Vrška, Dávid, Neogrády, Pavel, Kellö, Vladimir, Urban, Miroslav, Pitoňák, Michal

Publikováno v: International Journal of Quantum Chemistry; 12/15/2023, Vol. 123 Issue 24, p1-15, 15p

DFT Modeling of Polyethylene Chains Cross-linked by Selected n s ¹ and n s ² Metal Atoms.

Autor: Vrška D; Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Ilkovičova 6, Bratislava SK-84215, Slovakia., Urban M; Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Ilkovičova 6, Bratislava SK-84215, Slovakia., Neogrády P; Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Ilkovičova 6, Bratislava SK-84215, Slovakia., Pittner J; Jaroslav Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences, Dolejškova 3, Prague 8 CZ-18223, Czech Republic., Blaško M; Centre of Operations Computing Centre of SAS, Slovak Academy of Sciences, Dúbravská cesta 9, Bratislava SK-84535, Slovakia., Pitoňák M; Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Ilkovičova 6, Bratislava SK-84215, Slovakia.; Slovak National Supercomputing Centre, Dúbravská cesta 9, Bratislava SK-84104, Slovakia.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2024 Sep 12; Vol. 128 (36), pp. 7634-7647. Date of Electronic Publication: 2024 Sep 02.