Research Project
SIAS Research Center
Project Code: RP24Chem03
Exploring the charge transfer state in donor-acceptor systems using computational tool
Abstract
Understanding the basic concept/condition of a donor and acceptor in a
dyad with varying electrode potential. Using different theoretical tool, we
can compute the charge transfer properties which can be a direct
application of photovoltaic cells.
The potency of the screened drug candidates will be studied using atomistic MD simulations and free energy calculations.
Key Learning Objectives
Gain a deep understanding of the theoretical foundations of D-A syatems.
Familiarize yourself with computational chemistry tools, with a specific focus on Gaussian software.
Tool: Gaussian software, Multiwave function, VMD
Mentor
Jibin S
Assistant Professor
Who Can Apply
MSc Chemistry, Biology
MTech
Research Scholar
Other Features
- Two-month online program
- Weekly meeting and progress evalustion
- Project completion certificate