Dr. Marios-Petros Kitsaras


Geb. B2.2    Raum 2.14
Tel.: +49-(0)681 302 3858

In the presence of magnetic fields of strength about ~1 B0 = 2.35×105 T, the electronic structure of atoms and molecules changes drastically compared to the field-free case. Such magnetic fields are found on magnetic white dwarfs and are not reproducible on Earth. In the absence of experimental settings, the study of the chemical composition of the atmospheres of these stellar objects has to rely on theoretical predictions. 
Using our experience on finite-magnetic field quantum-chemical methods, multireference methods are developed in order to target open-shell atomic and molecular systems with significant static correlation. Specifically of interest are systems with a multiconfigurational character which is too complex or changes in different magnetic-field strengths and as a result cannot be accurately targeted by single-reference based approaches.  



Theoretical Study of (Ne,Ar)NiFn, n=1-3, and their Monocations
unter Betreuung von PD Dr. Dirk Andrae
an der Freien Universität Berlin
02/2019 - 
Finite magnetic-field Coupled-Cluster methods: Efficiency and Utilities
unter Betreuung von Prof. Dr. Stella Stopkowicz
an der Johannes-Gutenberg Universität Mainz
seit 02/2023Wiss. Mitarbeiter
zum Thema Finite-magnetic field multireference methods



7.The approximate Coupled-Cluster methods CC2 and CC3 in a finite magnetic field
M.-P. Kitsaras, L. Grazioli, S. Stopkowicz
J. Chem. Phys. 160, 094112 (2024)
6.Magnetic Optical Rotation from Real-Time Simulations in Finite Magnetic Fields
B. S. Ofstad, M. Wibowo-Teale, H. E. Kristiansen, E. Aurbakken, M.-P. Kitsaras, Ø. S. Schøyen, E. Hauge, S. Kvaal, S. Stopkowicz, A. M. Wibowo-Teale, T. B. Pedersen
J. Chem. Phys. 159, 204109 (2023)
5.Another Torture Track for Quantum Chemistry: Reinvestigation of the Benzaldehyde Amidation by Nitrogen-Atom Transfer from Platinum(II) and Palladium(II) Metallonitrenes
H. Verplancke, M. Diefenbach, J. N. Lienert, M. Ugandi, M.-P. Kitsaras, M. Roemelt, S. Stopkowicz and M. C. Holthausen
Isr. J. Chem. e202300060 (2023)
Special Issue for Helmut Schwarz
4.A DZ white dwarf with a 30 MG magnetic field
M.A. Hollands, S. Stopkowicz, M.-P. Kitsaras, F. Hampe, S. Blaschke and J.J. Hermes
Mon. Not. R. Astron. Soc. 520, 3560 (2023)
3.Spin contamination in MP2 and CC2, a surprising issue
M.-P. Kitsaras and S. Stopkowicz
J. Chem. Phys. 154, 131101 (2021)
2.Searching for Monomeric Nickel Tetrafluoride: Unravelling Infrared Matrix Isolation Spectra of Higher Nickel Fluorides
L. Li, A.K. Sakr, T. Schlöder, S. Klein, H. Beckers, M.-P. Kitsaras, H. V. Snelling, N.A. Young, D. Andrae and S. Riedel
Angew. Chemie 133, 6461 (2021)
1.Accurate ab initio investigation of the ground and some low-lying electronic states of boron monoiodide, BI, and its ions BI+ and BI
M.-P. Kitsaras and A. Papakondylis
Chem. Phys. Lett. 692, 367 (2018)