Péter Nagy | CV | Research | Publications | Teaching
More details and updates are collected on the page of our
Molecular Quantum Simulation Research Group.
Publications
Method development in quantum chemistry
- local electron correlation, eg. local MP2, LNO-CCSD(T) for closed- and open-shell
- MRCC program suit: www.mrcc.hu
- efficient and high performance wavefunction methods
- spectroscopic properties: e.g. excited states, Raman optical activity (ROA)
Applications of quantum chemistry
- non-covalent interactions
- highly accurate computations for organic and inorganic molecules, biochemical systems
- mechanism studies of chemical reactions
- ROA spectra of fullerenes and carbon nanotubes
