Chemistry Computational Research Laboratory
The Computational Research Laboratory (F21-A) at the Department of Chemistry, Ramnarain Ruia Autonomous College offers high-speed computing facilities to the students and faculty members. It was inaugurated on the 24th of November, 2022 by the Principal, Prof. Anushree Lokur. The laboratory currently has a powerful computational workstation with Intel Xeon G-6226R processor (32 cores), 128 GB RAM, and 6 GB Nvidia RTX A2000. A high-speed local area network connection is provided to facilitate internet access for research and academic purposes of students and faculty. The major installed software packages available are:
| Software | Operating System | Application |
| QSAR Toolbox |
Windows |
Computer-aided drug design |
| Autodock |
Windows |
Computer-aided drug design |
| GAMESS |
Windows |
Density functional theory (ground and excited state properties of molecules) |
| Orca |
Windows |
Density functional theory and semi-empirical methods |
| Quantum Espresso |
Linux |
Density functional theory (materials science) |
| WIEN2k |
Linux |
Density functional theory (materials science) |
| Gromacs |
Linux |
Molecular dynamics (materials science and drug design) |
Currently, the laboratory has post-graduate-level students working on computational chemistry topics, including tuning electronic and magnetic properties of bulk materials for different applications, Diels-Alder reaction intermediates, and 2D materials as drug delivery agents. The Ph. D. students working in the laboratory are working on topics such as design of materials for hydrogen storage in light-duty fuel cell vehicles, and design of replacements for conventional extractants in the PUREX process.
Contact Information
Laboratory-in-charge: Dr. Vaibhav Wagh
Position: Associate Professor
Email: vaibhav@ruiacollege.edu