témavezető: Nagy Péter
helyszín (magyar oldal): BME Fizikai Kémia és Anyagtudományi Tanszék helyszín rövidítés: BME
A kutatási téma leírása:
While the accuracy and reliable predictive power of the gold standard model of quantum chemistry, the CCSD(T) method, have been repeatedly corroborated against experiments, the reach of this method has only been extended most recently to molecules larger than a single amino acid. The reduced-cost and local CCSD(T) methods developed in our group were shown to offer outstanding efficiency reaching 100s or even up to a 1000 atoms, while retaining the inherent accuracy of CCSD(T) [1].
The capabilities of our CCSD(T) methods enable us to study intricate chemical processes of practical importance which are both complicated to study experimentally and not accessible with chemical accuracy via any other lower-cost model. In particular, our aim is the predictive modeling and atomistic understanding of challenging covalent- and non-covalent interactions in large molecules, where modern workhorse computational methods (such as DFT) have well-known difficulties.
The applicants can select to take part in the following ongoing projects [2] using our exceptionally accurate methods to better understand:
1) challenging, long-range aromatic, ionic, and hydrogen/halogen-bond interactions between large molecules governing, e.g., supramolecular and catalyst-substrate interactions,
2) the mechanism of environment-friendly and selective organo-, and transition-metal catalytic reactions involving both closed- and open-shell intermediate and transitions-state structures,
3) surface and enzyme catalysis, as well as protein-drug interactions relying also on our effective multi-level embedding models to reliably include solvent, ionic crystal, and protein environment effects.
These computational studies are carried out as part of competitive research grants using our MRCC [3] and other quantum chemistry program suites, in collaboration with the MRCC developer team and international research groups.
Requirements: introductory skills/experience in theoretical/computational chemistry. Possible participation in additional Ph.D. talent support or scholarship programs are encouraged and supported.
[1] Journal of Chemical Theory and Computation 15, 5275 (2019) & 17, 860 (2021)
[2] Nature Communications 12, 3927 (2021), J. Am. Chem. Soc. 139, 17052 (2017)
[3] Journal of Chemical Physics 152, 074107 (2020)
felvehető hallgatók száma: 2
Jelentkezési határidő: 2024-05-30
2024. IV. 17. ODT ülés Az ODT következő ülésére 2024. június 14-én, pénteken 10.00 órakor kerül sor a Semmelweis Egyetem Szenátusi termében (Bp. Üllői út 26. I. emelet).
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