Publikationen Stella Stopkowicz

Inhaltsverzeichnis

  1. 2021 -
  2. 2016 - 2020
  3. 2011 - 2015
  4. 2008 - 2010
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2021 -

 

  1. Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities using Gauge-Including Atomic Orbitals
    S. Burger, S. Stopkowicz, and J. Gauss
    J. Phys. Chem.     A 129, 623-632 (2025)
  2. 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, and S. Stopkowicz
    Phys. Chem. Chem. Phys.     26, 28828-28848 (2024)
    Part of the Themed Collections  "PCCP 2023 Emerging Investigator"
  3. Diagrams in Polaritonic Coupled Cluster Theory
     L. Monzel and S. Stopkowicz
    J. Phys. Chem. A,  128, 9572–9586 (2024)
  4. Efficient Approximate Screening Techniques for Integrals over London Atomic Orbitals
     S. Blaschke, S. Stopkowicz, and A. Pausch
     J. Chem. Phys. 161, 024117 (2024)
  5. The Approximate Coupled-Cluster Methods CC2 and CC3 in a Finite Magnetic Field
     M.-P. Kitsaras, L. Grazioli, and S. Stopkowicz
    J. Chem. Phys.     160, 094112 (2024)
  6. Theoretical Prediction of Closed-Shell Paramagnetism for Scandium and Yttrium Hydride
     L. Grazioli, L.T. Schleicher, S. Stopkowicz, and J. Gauss
     J. Comp. Chem. 45, 1215-1223 (2024)
  7. A Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules
     C. Zhang, F. Lipparini, S. Stopkowicz, J. Gauss, and L. Cheng
     J. Chem. Theory Comput. 20, 787-798 (2024)
  8. 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)
  9. 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. 63, e202300060 (2023)
  10. A DZ White Dwarf with a 30 MG Magnetic Field
    M.A. Hollands, S. Stopkowicz, M.-P. Kitsaras, F. Hampe, S. Blaschke, J.J. Hermes
    Mon. Not. R. Astron. Soc. 520, 3560-3575 (2023)
  11. 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, 084122-1-10 (2022)
  12. 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. 121, e2101562 (2023)
  13. 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)
  14. 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)
  15. Complex Ground-State and Excitation Energies in Coupled-Cluster Theory
    S. Thomas, F. Hampe, S. Stopkowicz, and J. Gauss*
    Mol. Phys. 119, e1968056 (2021)
  16. 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)
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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 S. 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
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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. Lett. 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)
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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)

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