3 papers
physics.chem-ph2026
Static Electric Fields as a Model for Hydrogen-Bond-Induced Dissociation of HF and HCl
Megan Grace, Avdhoot Datar
The influence of static electric fields on the electronic structure and dissociation behavior of the polar diatomics \ce{HF} and \ce{HCl} is investigated using quantum chemical cal…
physics.chem-ph2025
Overview of Topics in Electrocatalysis for Sustainability: Reactions, Electrocatalysts, Degradation, and Mitigation
Varada Purohit, Avdhoot Datar
Electrocatalysis provides an avenue for transitioning the global energy dependence from fossil fuels to renewable energy sources. While electrocatalytic reactions are being used fo…
physics.chem-ph2023
Robust Tensor Hypercontraction of the Particle-Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory
Avdhoot Datar, Devin A. Matthews
One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been fou…