Publications

Articles 

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)

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)

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

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, 3, 3560–3575 (2023)

Complex ground-state and excitation energies in coupled-cluster theory

S. Thomas, F. Hampe, S. Stopkowicz and J. Gauss

Mol. Phys. 119, e1968056 (2021)

Spin contamination in MP2 and CC2, a surprising issue

M.-P. Kitsaras and S. Stopkowicz

J. Chem. Phys. 154, 131101 (2021)

Communication, Special Issue "Special Collection in Honor of Women in Chemical Physics and Physical Chemistry"

Full triples contribution in coupled-cluster and equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields

Florian Hampe, Niklas Gross and S. Stopkowicz

Phys. Chem. Chem. Phys. 22, 23522 (2020)

Part of the Themed Collections  "Emerging Investigator" & "2020 PCCP HOT Articles" & "Emerging Investigator Award Winners"

Transition-Dipole Moments for Electronic Excitations in Strong Magnetic Fields Using Equation-of-Motion and Linear Response Coupled-Cluster Theory

F. Hampe and S. Stopkowicz

J. Chem. Theory Comput. 15, 4036 (2019)

GW quasiparticle energies of atoms in strong magnetic fields

C. Holzer, A. M. Teale, F. Hampe, S. Stopkowicz, T. Helgaker and W. Klopper

J. Chem. Phys. 150, 214112 (2019), Erratum:  J. Chem. Phys. 151, 069902 (2019)

Equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields

F. Hampe and S. Stopkowicz
J. Chem. Phys. 146, 154105 (2017)

Dissertations

Finite magnetic-field Coupled-Cluster methods: Efficiency and Utilities

M.-P. Kitsaras
Johannes-Gutenberg Universität Mainz (2023)

Accurate treatment of the electronic structure of atoms and molecules in strong magnetic fields

F. Hampe
Johannes-Gutenberg Universität Mainz (2019)