The invited e-presentations for the Virtual Conference on Computational Chemistry are:

Dr Joaquín Barroso-Flores, National Autonomous University of Mexico, Mexico


Title of e-presentation:

Reluctance towards Aromatization of Vinamidine Analogues into Substituted Pyridines. A Theoretical Evaluation of the Reaction Mechanisms that Never were

Prof Matthias F. Bickelhaupt, Vrije Universiteit Amsterdam, The Netherlands


Title of e-presentation:

Supramolecular Quantum Chemistry - From DNA Base Pairs via Nanoswitches to Remote Communication

Prof Michelle Coote, Australian National University, Australia


Title of e-presentation:

Manipulating Stability and Orbital Configuration of Free Radicals with pH

Prof Rita Kakkar, University of Delhi, India

Title of e-presentation:

Assessment of Molecular Binding of Hoechst 33258 Analogues into DNA using Docking and MM/GBSA Approach

Prof Andreas Klamt, COSMOlogic GmbH&CoKG, Germany


Title of e-presentation:

COSMO Polarization Charge Densities as Good Descriptors for the Quantification of Hydrogen Bond Enthalpy and Free Energy in Solution

Prof Peter Politzer and Dr Jane S. Murray, CleveTheoComp LLC., United States

PeterPolitzer2     JaneMurray

Title of e-presentation:

σ-Hole Interactions: A Physical Interpretation

Prof Nethi Sekar, Institute of Chemical Technology, India


Title of e-presentation:

Red Emitting Coumarins: Insights of Photophysical Properties with DFT Calculations