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  • First Principles Investigations at the Energy-Water Nexus

    Working on the safety of the entire planet!

  • Materials Science Research at UC San Diego

    Students and faculty will shape the nano- and bio-materials that will make life better, healthier and safer


Catalysis and Electrochemistry

We are particular interested in predictive assembly of nano-materials with desired properties for energy conversion and storage applications. We use a combination of first principle density functional theory and ab-initio molecular dynamics to understand the underlying reaction mechanism in various systems including Li-batteries and heterogeneous catalytic systems.

Computational Spectroscopy

Modern spectroscopic tools can be useful in elucidating the properties of modern smart materials, which are often controlled by processes occurring at nanoscale surfaces. Currently we are focused on developing a theoretical and computational framework for simulating core-level spectroscopy.

Molecular Dynamics & AIMD

We use a combination of classical and ab-initio molecular dynamics for Atomistic simulations of a various systems ranging form biological and inorganis to liquid/solid interfaces. We have also developed a model for the calculation of energy and entropy of systems from the trajectory of molecular dynamics (MD) simulations.

Recent Research Highlights

Ultrahigh coulombic efficiency electrolyte enables Li|| SPAN batteries with superior cycling performance

Haodong Liu, John Holoubek, Hongyao Zhou, Amanda Chen, Naijen Chang, Zhaohui Wu, Sicen Yu, Qizhang Yan, Xing Xing, Yejing Li, Tod A Pascal, Ping Liu

Early time dynamics of laser-ablated silicon using ultrafast grazing incidence X-ray scattering

C Hull, S Raj, R Lam, T Katayama, T Pascal, WS Drisdell, R Saykally, CP Schwartz

Nuclear Quantum Effects in Hydrophobic Nanoconfinement

Buddha Ratna Shrestha, Sreekiran Pillai, Adriano Santana, Stephen H Donaldson Jr, Tod A Pascal, Himanshu Mishra

The purported square ice in bilayer graphene is a nanoscale, monolayer object

Tod A Pascal, Craig P Schwartz, Keith V Lawler, David Prendergast