Marios-Petros Kitsaras

Publication List

  1. “Analytic G0W0 gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment”, M.-P. Kitsaras, J. Tölle, P.-F. Loos, arXiv:2510.23275
  2. “Unitary coupled-cluster theory for the treatment of molecules in strong magnetic fields”, L. Grazioli, M.-P. Kitsaras, S. Stopkowicz, J. Chem. Theory Comput. 21, 24, 12634–12651 (2025)
  3. “Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation”, J. Tölle, M.-P. Kitsaras, P.-F. Loos, J. Phys. Chem. Lett. 16, 43, 11134–11143 (2025)
  4. “Equation-of-motion coupled-cluster variants in combination with perturbative triples corrections in strong magnetic fields”, M.-P. Kitsaras, F. Hampe, L. Reimund, S. Stopkowicz, J. Chem. Theory Comput. 21, 10177–10192 (2025)
  5. “Finite-field Cholesky decomposed coupled-cluster techniques (ff-CD-CC): theory and application to pressure broadening of Mg by a He atmosphere and a strong magnetic field”, S. Blaschke, M.-P. Kitsaras, S. Stopkowicz, Phys. Chem. Chem. Phys. 26, 28828–28848 (2024)
  6. “”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)
  7. “Finite magnetic-field Coupled-Cluster methods: Efficiency and Utilities”, M.-P. Kitsaras, Dissertation, Johannes-Gutenberg Universität Mainz (2023)
  8. “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, T. J. P. Irons, S. Kvaal, S. Stopkowicz, A. M.Wibowo-Teale, T. B. Pedersen, J. Chem. Phys. 159, 204109 (2023)
  9. “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, M. C. Holthausen, Isr. J. Chem., e202300060 (2023), Special Issue for Helmut Schwarz
  10. “A DZ white dwarf with a 30 MG magnetic field”, M.A. Hollands, S. Stopkowicz, M.-P. Kitsaras, F. Hampe, S. Blaschke, J.J. Hermes, Mon. Not. R. Astron. Soc.520, 3560 (2023)
  11. “Spin contamination in MP2 and CC2, a surprising issue”, M.-P. Kitsaras, S. Stopkowicz, J. Chem. Phys. 154, 131101 (2021)
  12. “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, S. Riedel, Angew. Chemie 133, 6461 (2021)
  13. “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, A. Papakondylis, Chem. Phys. Lett. 692, 367 (2018)