Density Functional Theory

Aleksey E. Kuznetsov has been working at the Universidad Técnica Federico Santa Maria, Santiago, Chile, since 2019, where he is currently an Assistant Professor. His research focuses on the computational design of the various complexes of porphyrins, including core-modified porphyrins, with nanoparticles, fullerenes, and graphenes, as well as on the computational studies of metal-organic frameworks (MOFs) and Ru-containing complexes with pharmacological applications.

• 1. Hybrid density functionals as the workhorse of density functional theory for solids2. Density Functional Based Tight Binding3. Time-Dependent DFT: development, future perspectives, applications4. In silico biochemistry through a DFT and QM/MM-based computational microscope5. Self-interaction-corrected density functional theory6. DFT for reactivity studies/conceptual DFT: history, current state, and perspectives7. Properties of Charge Transfer States Based on (TD-)DFT: Defying Accuracy8. Paving the way to future lithium battery simulations with new DFTB parametrizations9. Exploring the Role of Hydrogen Bonding in Drug Development: Insights from DFT Calculations10. Probing enzymatic mechanisms with DFT and enhanced sampling methods11. Applications of density functional theory to fragment-based calculations of large molecular systems12. DFT in design of pharmacologically active compounds13. Performance of DFT on open-shell species - Case studies from atmospheric chemical reactions14. The oxides and their surfaces at the DFT level: achievements and challenges15. DFT in design of anticorrosive compounds: current state, perspectives and approaches Conclusions: future goals to address16. DFT on the materials design and understanding for energy conversion and storage: present state and further perspectives