Hari Pandey

Headshot of Hari Pandey
Email: hpandey@allegheny.edu

Professional Title/s

Visiting Assistant Professor

Faculty Credentials

B.S. Tribhuvan University, Nepal M.S. University of Nevada Reno, USA Ph.D. University of Nevada Reno, USA

Biographical Information

Research Interests

Computational biochemistry and theoretical quantum chemistry are my research interests. Our focus is on molecular recognition, molecular simulations, drug-receptor binding, and energy transport across biological macromolecules and thermodynamics of the bimolecular systems. Those macromolecular structures are proteins, peptides, lipids, membranes, part of bacterial cell, virus, or large confined structures like reverse micelles. Recently, I have been working on free energy calculations, energy barrier-guided drug design, and hydrating relatively rigid globular or non-globular proteins.

My second kinds of research projects are in the area of quantum chemical calculations. We use the structure of isolated or clustered molecules to calculate vibrational relaxation and energy transport across the molecular systems. We study the thermodynamic properties of nanoscale materials in which the Fourier heat law follows or does not follow, or which suffer from inelastic scattering. We investigate the nanoscale heterostructured materials such as molecular junctions useful for nanoelectrocity, nanoscale thermal transport, or capped/confined nanoparticles useful for photo thermal applications in medicine.

We do all our chemistry on a computer cluster with a high-performance computing environment. A combination of condensed matter physics, classical physics, chemistry, and biochemistry is used to study these systems. We practice computational skills in the lab, so we do not just need the hardware, but also practice computational techniques, programming, scripting, and visualizing skills.

More Information

Office Hours

  • Monday: 12:50 - 2:50 pm
  • Tuesday: 9:00 am-11:00 am
  • Wednesday: 12:50 - 2:50 pm
  • Thursday: None
  • Friday: 12:50 - 2:50 pm