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 (since April 2021)

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

Berechnung von spektroskopischen Parametern mit QM/MM und Cholesky-Zerlegung

 

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)