Sophia Burger

Master thesis (2020)

under supervision of Prof. Dr. J. Gauss and Dr. S. Stopkowicz

Cholesky-Zerlegung der für die quantenchemische Berechnung von NMR-Verschiebungen notwendigen gestörten Zweielektronen-Integrale

 

PhD thesis (2025)

under supervision of Prof. Dr. J. Gauss and Dr. S. Stopkowicz

Computation of Molecular Magnetic Properties using Cholesky Decomposition

 

Publications

    1. 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, 074105-1-13 (2021)
    2. 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)
    3. 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)
    4. 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)
    5. Infrared Detection and High-Resolution Spectroscopic Study of Very Heavy Carbon Subchalcogenides: Tricarbon Telluride, C3Te, and Carbon Subtelluride, TeC3Te
      J.B. Dudek, S. Burger, T. Salomon, L. Bonah, S. Schlemmer, J. Gauss and S. Thorwirth
      J. Phys. Chem. A, accepted for publication (2026)