Sophia Burger

Masterarbeit (2020)

unter Betreuung von Prof. Dr. J. Gauß und Dr. S. Stopkowicz

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

 

Dissertation (2025)

unter Betreuung von Prof. Dr. J. Gauß und Prof. Dr. S. Stopkowicz

Computation of Molecular Magnetic Properties using Cholesky Decomposition

 

Veröffentlichungen

      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)