Publikationen Stella Stopkowicz

2021 -

  1. Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields
    S. Blaschke and S. Stopkowicz
    arXiv:2108.11370 (2021)
  2. 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)
  3. Complex Ground-State and Excitation Energies in Coupled-Cluster Theory
    S. Thomas, F. Hampe, S. Stopkowicz, and J. Gauss
    Mol. Phys. 119, e1968056 (2021)
  4. 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

  1. 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)
  2. 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. 22, 23522 (2020)
    Part of the Themed Collections  "Emerging Investigator" & "2020 PCCP HOT Articles"
  3. 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)
  4. 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)
  5. 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)
  6. 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)
  7. 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)
  8. Perspective: Coupled Cluster Theory for Atoms and Molecules in Strong Magnetic Fields
    S. Stopkowicz
    Special Issue “8th Congress of the International Society for Theoretical Chemical Physics”: Int. J. Quant. Chem. 118, e25391 (2018)
    Cover Image
  9. 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

  1. 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)
  2. 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)
  3. 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)
  4. 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)
  5. Revised Values for the Nuclear Quadrupole Moments of 33S and 35S
    S. Stopkowicz and J. Gauss
    Phys. Rev. A 90, 022507 (2014)
  6. 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)
  7. 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)
  8. 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)
  9. 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)
  10. 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)
  11. 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)
  12. 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)
  13. 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)
  14. Fourth-Order Relativistic Corrections to Electrical Properties Using Direct Perturbation Theory
    S. Stopkowicz and J. Gauss
    J. Chem. Phys. 134, 204106 (2011)
  15. 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)
  16. 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 (2011)
  17. 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

  1. 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)
  3. 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)