Publikationen
45. | 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 submitted (arXiv) |
44. | Diagrams in Polaritonic Coupled Cluster Theory L. Monzel, S. Stopkowicz J. Phys. Chem. A , Special issue “Rodney J. Bartlett Festschrift” |
43. | Efficient approximate screening techniques for integrals over London atomic orbitals S. Blaschke, S. Stopkowicz, A. Pausch J. Chem. Phys.161, 024117 (2024) |
42. | 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) |
41. | Theoretical Prediction of Closed-Shell Paramagnetism for Scandium and Yttrium Hydride L. Grazioli, L.T. Schleicher, S. Stopkowicz, J. Gauss J. Comp. Chem., 45, 15, 1215-1223 (2024) |
40. | A Cholesky decomposition-based implementation of relativistic two-component coupled-cluster methods for medium-sized molecules C. Zhang, F. Lipparini, S. Stopkowicz, J. Gauss, L. Cheng J. Chem. Theory Comput. 20, 2, 787–798 (2024) |
39. | 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) |
38. | 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 |
37. | 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) |
36. | Trendbericht Theoretische Chemie 2022: Quantenchemie für Atome und Moleküle in starken Magnetfeldern S. Stopkowicz Nachr. Chem. 70, 11, 62-66 (2022) |
35. | Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition T. Nottoli, S. Burger, S. Stopkowicz, J. Gauss, and F. Lipparini J. Chem. Phys. 157, 084122 (2022) |
34. | Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals J. Gauss, S. Blaschke, S. Burger, T. Nottoli, F. Lipparini and S. Stopkowicz Mol. Phys. 120, e2101562 (2022) Special Issue for Péter G. Szalay |
33. | Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields S. Blaschke and S. Stopkowicz* J. Chem. Phys. 156, 044115 (2022) Part of the Special Collection: 2021 JCP Emerging Investigators Special Collection |
32. | NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals S. Burger, F. Lipparini, J. Gauss and S. Stopkowicz* J. Chem. Phys. 155, 074105 (2021) |
31. | Complex ground-state and excitation energies in coupled-cluster theory S. Thomas, F. Hampe, S. Stopkowicz and J. Gauss* Mol. Phys. 119, e1968056 (2021) |
30. | 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" |
29. | Foreword: Prof. Gauss Festschrift J.J. Eriksen, S. Stopkowicz, T.-C. Jagau and T. Helgaker Mol. Phys. 118, e1817247 (2020) Special Issue "In Honour of Jürgen Gauss" |
28. | 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" |
27. | Coupled-cluster techniques for computational chemistry: The CFOUR program package D. Matthews, L. Cheng, M.E. Harding, F. Lipparini, S. Stopkowicz, T.-C. Jagau, P.G. Szalay, J. Gauss* and J.F. Stanton J. Chem. Phys. 152, 214108 (2020) |
26. | 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) |
25. | 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) |
24. | A one-electron variant of direct perturbation theory for the treatment of scalar-relativistic effects S. Stopkowicz and J. Gauss* Mol. Phys. 117, 1242 (2019) Special Issue “Dieter Cremer memorial Issue” |
23. | Kohn–Sham energy decomposition for molecules in a magnetic field S. Reimann, A. Borgoo*, J. Austad, E. I. Tellgren, A. M. Teale, T. Helgaker and S. Stopkowicz Mol. Phys. 117, 97 (2019) |
22. | Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields S. Stopkowicz* Int. J. Quant. Chem. 118, e25391 (2018) Special Issue “8th Congress of the International Society for Theoretical Chemical Physics” |
21. | 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) AIP press release Pressemitteilung der Johannes-Gutenberg Universität |
20. | Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals J. W. Furness*, J. Verbeke, E. I. Tellgren, S. Stopkowicz, U. Ekström, T. Helgaker and A. M. Teale* J. Chem. Theory Comput. 11, 4169 (2015) |
19. | Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations E. Epifanovsky, K. Klein, S. Stopkowicz, J. Gauss and A. I. Krylov J. Chem. Phys. 143, 064102 (2015) |
18. | Coupled-cluster theory for atoms and molecules in strong magnetic fields S. Stopkowicz*, J. Gauss, K. K. Lange, E. I. Tellgren and T. Helgaker J. Chem. Phys. 143, 074110 (2015) |
17. | The importance of current contributions to shielding constants in density-functional theory S. Reimann*, U. Ekström*, S. Stopkowicz, A. M. Teale, A. Borgoo and T. Helgaker Phys. Chem. Chem. Phys. 17, 18834 (2015) |
16. | Revised values for the nuclear quadrupole moments of 33S and 35S S. Stopkowicz* and J. Gauss* Phys. Rev. A 90, 022507 (2014) |
15. | Analytic energy derivatives in relativistic quantum chemistry L. Cheng, S. Stopkowicz and J. Gauss* Int. J. Quantum Chem. 114, 1108 (2014) Special Issue "VIIIth Congress of the International Society for Theoretical Chemical Physics" |
14. | Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level L. Cheng*, S. Stopkowicz* and J. Gauss* J. Chem. Phys. 139, 214114 (2013) |
13. | The bromine nuclear quadrupole moment revisited S. Stopkowicz, L. Cheng, M. E. Harding, C. Puzzarini and J. Gauss* Mol. Phys. 111, 1382 (2013) Special Issue “In Honour of Trygve Helgaker” |
12. | The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants L. Cheng*, S. Stopkowicz*, J. F. Stanton* and J. Gauss* J. Chem. Phys. 137, 224302 (2012) |
11. | Rotational Spectra of Rare Isotopic Species of Fluoroiodomethane: Determination of the Equilibrium Structure from Rotational Spectroscopy and Quantum-chemical Calculations C. Puzzarini*, G. Cazzoli, J. C. López*, J. L. Alonso, A. Baldacci*, A. Baldan, S. Stopkowicz, L. Cheng and J. Gauss* J. Chem. Phys. 137, 024310 (2012) |
10. | Direct perturbation theory in terms of energy derivatives: Scalar-relativistic treatment up to sixth order W. Schwalbach*, S. Stopkowicz*, L. Cheng* and J. Gauss* J. Chem. Phys. 135, 194114 (2011) |
9. | Precise Laboratory Measurements for trans-DCOOH and trans-HCOOD for Astrophysical Observations G. Cazzoli, C. Puzzarini*, S. Stopkowicz and J. Gauss Astrophys. J. Suppl 196, 10 (2011) |
8. | Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical calculations C. Puzzarini*, G. Cazzoli, J. C. López, J. L. Alonso, A. Baldacci*, A. Baldan, S. Stopkowicz, L. Cheng and J. Gauss* J. Chem. Phys. 134, 174312 (2011) |
7. | Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory S. Stopkowicz* and J. Gauss* J. Chem. Phys. 134, 204106 (2011) |
6. | Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2: Ground and v4 = 1 States G. Cazzoli, L. Cludi, C. Puzzarini*, P. Stoppa, A. Pietropolli Charmet, N. Tasinato, A. Baldacci, A. Baldan, S. Giogianni, S. Stopkowicz and J. Gauss J. Phys. Chem. A. 115, 453 (2011) |
5. | The rotational spectrum of trans-DCOOD: Lamb-dip measurements, THz spectroscopy and quantum-chemical calculations G. Cazzoli, C. Puzzarini*, S. Stopkowicz and J. Gauss* Chem. Phys. Lett. 502, 42 (2011) |
4. | Direct perturbation theory in terms of energy derivatives: Fourth-order relativistic corrections at the Hartree–Fock level S. Stopkowicz* and J. Gauss* J. Chem. Phys. 134, 064114 (2011) |
3. | Hyperfine structure in the rotational spectra of trans-formic acid: Lamb-dip measurements and quantum-chemical calculations G. Cazzoli*, C. Puzzarini*, S. Stopkowicz* and J. Gauss* Astron. & Astrophys. 520, A64 (2010) |
2. | Relativistic Corrections to Electrical First-Order Properties using Direct Perturbation Theory S. Stopkowicz* and J. Gauss* J. Chem. Phys. 129, 164119 (2008) |
1. | The Hyperfine Structure in the Rotational Spectra of Bromofluoromethane: Lamb-Dip Technique and Quantum-Chemical Calculations G. Cazzoli*, C. Puzzarini, S. Stopkowicz and J. Gauss Mol. Phys. 106, 1181 (2008) Special Issue “High Resolution Molecular Spectroscopy-Dijon 2007” |