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Theoretical Chemistry – Quantum ChemistryQuantum Chemical Method Development

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Quantum Chemical Method Development

NMR/EPR properties under perturbation theoretical inclusion of spin-orbit coupling

Many parameters of magnetic resonance depend critically on spin-orbit effects. This has often hampered the theoretical and computational access up to now ... more to: NMR/EPR properties under perturbation theoretical inclusion of spin-orbit coupling

Development of one- two- and four-component relativistic all-electron approaches

The perturbation theoretical treatment of spin-orbit coupling meets its limits once the spin-orbit effects become too large relative to the electronic energies (energy differences between different nonrelativistic states). ... more to: Development of one- two- and four-component relativistic all-electron approaches

MAG-ReSpect program

The ReSpect code, its property module MAG and the new full-relativistic mDKS-ReSpect code have been developed together with the group of Vladimir and Olga Malkin at the Slovak Academy of Sciences in Bratislava. more to: MAG-ReSpect program

Methods to include dynamical and environmental effects in EPR/NMR parameter calculations

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Most quantum chemical calculations presume static molecules at 0 K. Obviously this meets reality very rarely, and ... more to: Methods to include dynamical and environmental effects in EPR/NMR parameter calculations

New density functionals

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In many areas of application, Kohn-Sham density functional theory is indispensable, as it provides a unique combination of computational ... more to: New density functionals

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