Publikationen Stella Stopkowicz

2021 -

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
    submitted for publication (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
    submitted for publication (2022)
    
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)
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*
    Communication, Special Issue "Special Collection in Honor of Women in Chemical Physics and Physical Chemistry": J. Chem. Phys. 154, 131101 (2021)

2016 - 2020

29. Foreword: Prof. Gauss Festschrift
    J.J. Eriksen, S. Stopkowicz, T.-C. Jagau, and T. Helgaker
    Special Issue "In Honour of Jürgen Gauss": Mol. Phys. 118, e1817247 (2020)
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"
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*
    Special Issue “Dieter Cremer memorial Issue”: Mol. Phys. 117, 1242 (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 (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*
    Special Issue "VIIIth Congress of the International Society for Theoretical Chemical Physics": Int. J. Quantum Chem. 114, 1108 (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 (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 (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 (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 (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
   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 (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 (2008)