Master thesis (2017)
under supervision of Prof. Dr. J. Gauss
Analytische Ableitungen der Energie für die X2C-mf-Methode zur Behandlung relativistischer Effekte in quantenchemischen Rechnungen
PhD thesis (since November 2017)
under supervision of Prof. Dr. J. Gauß
Multi-resolution methods including quantum chemistry, force fields, coarse grained and hybrid particle-field schemes
Publications
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- The Rotational Spectrum of 17O2 up to the THz Region
G. Cazzoli, T. Kirsch, J. Gauss and C. Puzzarini
J. Quant. Spectr. Rad. Tran. 168, 10-16 (2016)
- The Rotational Spectrum of 17O2 up to the THz Region
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- Laboratory Measurements and Astronomical Search for the HSO Radical
G. Cazzoli, V. Lattanzi, T. Kirsch, J. Gauss, B. Tercero, J. Cernicharo and C. Puzzarini
Astron. & Astrophys. 591, A126-1-7 (2016)
- Laboratory Measurements and Astronomical Search for the HSO Radical
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- Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium
F. Lipparini, T. Kirsch, A. Köhn and J. Gauss
J. Chem. Theor. Comp. 13, 3171-3184 (2017)
- Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium
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- Analytic Calculation of First-Order Properties within the Mean-Field Variant of Spin-Free Exact Two-Component Theory
T. Kirsch, F. Engel and J. Gauss
J. Chem. Phys. 150, 204115-1-9 (2019)
- Analytic Calculation of First-Order Properties within the Mean-Field Variant of Spin-Free Exact Two-Component Theory
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- Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR Through MiMiC
T. Kirsch, J.M.H. Olsen, V. Bolnykh, S. Meloni, E. Ippoliti, U. Rothlisberger, M. Cascella and J. Gauss
J. Chem. Theor. Comp. 18, 13-24 (2022)
- Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR Through MiMiC