GIAN Course on Density Functional Theory 2018
|Events Dates||06 August 2018 – 11 August 2018|
Density functional theory (DFT) has emerged as an attractive tool for computational study of chemical reactions. DFT calculations of heterogeneous reactions on catalyst surfaces can provide insights about the reactivity and mechanisms, and can potentially allow in silico screening and design of catalysts.
In this course, a theoretical and practical introduction to computational techniques for studying chemical reaction kinetics will be presented. While the primary focus will be on DFT calculations, molecular dynamics (MD) techniques will also be discussed as they allow for explicit inclusion of thermal and coverage effects.
The course will illustrate the application of these techniques to the study of surface-catalyzed reactions by considering the steam reforming of alcohols (to generate hydrogen) on catalyst surfaces as a representative case.
Departments That Are Eligible for Participated In this Fest :
- Chemical Engineering
Event Categories In This Fest:
Last Dates for Registration: Get registered as quick as possible.
Registration Fees : -NA-
For registration, please follow http://www.iitg.ac.in/gian_chem/
Please visit official website for more details and registration process.
Dr. Amit Kumar,
contact no: 0361 2582274,