CHEMISTRY DEPARTMENT SEMINAR
Combination and Transferability of Modern Computational Chemistry Approaches
Dr. Ilke Ugur Marion
Ashwin-Ushas Corporation (USA)
Abstract:
Computational chemists make use of a great variety of different methodologies in order to explain complex chemical phenomena. The physicochemical interaction between species, their varying reactivity, dynamical/kinetic behavior and electronic structures are some of the fundamental characteristics that trigger these phenomena.
Combination of more than one computational chemistry approach is often a necessity in order to fully investigate these chemical events for chemically challenging systems. A well-known example of this hybridization of computational chemistry techniques is the QM/MM method, which combines quantum chemical approaches with classical descriptions of large molecular systems. In addition to this and several other successful hybrid methods, system specific problems require novel protocols, which combine several other methods as well. To be successful, these novel protocols must be transferable to other systems for future calculations and provide improvements to the limits of the current methodology.
In this talk, novel strategies designed by combining and taking the best out of different computational chemistry approaches will be introduced. The applications of these protocols will be discussed via several examples involving; polymerization, drug/enzyme design, protein reactivity, transition metal chemistry, water splitting reaction and acid dissociation constant calculations.
Date: April 03, 2018 (Tuesday)
Time: 12:40
Place: Faculty of Science Building, B Block, Seminar Room #Z-14