Publikationen Stella Stopkowicz

2021 -

30. Spin-contamination in MP2 and CC2, a surprising issue
    M.-P. Kitsaras, S. Stopkowicz
    eingereicht 2021

2016 - 2020

29. Foreword: Prof. Gauss Festschrift
    J.J. Eriksen, S. Stopkowicz, T.-C. Jagau, T. Helgaker
    Special Issue "In Honour of Jürgen Gauss": Mol. Phys. 118 (2020), e1817247
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 Stella Stopkowicz
    Phys. Chem. Chem. Phys. Advance Article (2020)
    Part of the Themed Collections  "Emerging Investigator" & "2020 PCCP HOT Articles"
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, 214108-1-34 (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, 4036-4043 (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)
24. A One-Electron Variant of Direct Perturbation Theory for the Treatment of Scalar-Relativistic Effects
    S. Stopkowicz and J. Gauss
    Special Issue “Dieter Cremer memorial Issue”: Mol. Phys. 117, 1242-1251 (2019)
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
    Special Issue “8^th Congress of the International Society for Theoretical Chemical Physics”: Int. J. Quant. Chem. 118, e25391 (2018)
    Cover Image
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, JGU Pressemitteilung

2011 - 2015

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, 4169-4181 (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, 18834-18842 (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
    Special Issue "VIIIth Congress of the International Society for Theoretical Chemical Physics": Int. J. Quantum Chem. 114, 1108-1127 (2014)
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
    Special Issue “In Honour of Trygve Helgaker”: Mol. Phys. 111, 1382-1389 (2013)
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, 10/1-7 (2011)
8. Spectroscopic Investigation of Fluoroiodomethane, CH2FI: Fourier-Transform Microwave and Millimeter-/Submillimeter-Wave Spectroscopy and Quantum-Chemical Calculationsy
   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, 174312/1-9 (2011)
7. Fourth-Order Relativistic Corrections to Electrical Properties Using Direct Perturbation Theory
   S. Stopkowicz and J. Gauss
   J. Chem. Phys. 134, 204106 (2011)
6. Microwave, High-Resolution Infrared und Quantum-Chemical Investigations of CHBrF₂: the 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, 453-459 (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. Letters 502, 42-47 (2011)
4. Direct Perturbation Theory in Terms of Energy Derivatives: Fourth-Order Relativistic Corrections
   S. Stopkowicz and J. Gauss
   J. Chem. Phys. 134, 064114 (2011)

2008 - 2010

3. The 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, A64/1-6 (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
   Special Issue “High Resolution Molecular Spectroscopy-Dijon 2007”: Mol. Phys. 106, 1181-1192 (2008)