- Research Interests and Areas:
Development of quantum chemical methods, DFT and density functionals, non-covalent interactions in large molecules and condensed matter systems, multi-level modelling, tight-binding QM methods, molecular crystals, exited state properties and electronic spectra, chiral molecules, reaction mechanisms
- Detailed description
- Publications
- Research Interests and Areas:
Quantum cluster equilibrium model, ab initio and traditional molecular dynamics simulations, solvents and solvent effects, development of tool for analyzing and visualizing trajectories, spectroscopy, polarisable forcefields, floating orbitals, materials, energy devices, ionic liquids, other liquids
- Detailed description
- Publications
- Research Interests and Areas:
Development of models for the quantum-chemical treatment of crystalline solids and surfaces, development of the semiempirical SCF-MO method MSINDO
- Detailed description
- Publications