Győri Tibor
Automating the development of high-dimensional potential energy surfaces with robust electronic structure methods.
Doctoral thesis (PhD), University of Szeged.
(2025)
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| Item Type: | Thesis (Doctoral thesis (PhD)) |
|---|---|
| Creators: | Győri Tibor |
| Hungarian title: | Sokdimenziós potenciálisenergia-felületek fejlesztésének automatizálása robusztus elektronszerkezet-számító módszerekkel |
| Title of the thesis in foreign language: | Automating the development of high-dimensional potential energy surfaces with robust electronic structure methods |
| Supervisor(s): | Supervisor Position, academic title, institution MTMT author ID Dr. Czakó Gábor egyetemi docens, az MTA doktora, Szegedi Tudományegyetem 10028089 |
| Subjects: | 01. Natural sciences > 01.04. Chemical sciences > 01.04.03. Physical chemistry, polymer science, electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis) > 01.04.03.08. Theoretical and computational chemistry |
| Divisions: | Doctoral School of Chemistry |
| Discipline: | Natural Sciences > Chemistry |
| Language: | English |
| Date: | 2025. January 16. |
| Uncontrolled Keywords: | reaction dynamics, quasi-classical trajectory, QCT, bimolecular reaction, SN2, nucleophilic substitution, E2, bimolecular elimination, proton abstraction, hydrogen abstraction, potential energy surface, PES, permutationally invariant polynomial, PIP, automation, Robosurfer, ManyHF, Hartree-Fock, self-consistent field, SCF, ROHF, complete basis set limit, explicit correlation, coupled cluster, CCSD(T), Brueckner, CCSDT, CCSDT(Q), UCCSD(T), RCCSD(T), CCSD(T)-F12b, methanol, CH3OH, hydroxyl radical, OH |
| Item ID: | 12281 |
| Date Deposited: | 2024. Aug. 27. 09:25 |
| Last Modified: | 2025. Jan. 20. 14:46 |
| URI: | https://doktori.bibl.u-szeged.hu/id/eprint/12281 |
| Defence/Citable status: | Not Defended. (Do not cite until it has not assigned DOI number!) |
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