10 citations · 27 across the 5 of their papers we have counts for
5 papers
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…
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…
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…
Ab Initio Investigation of Intramolecular Charge Transfer States in DMABN by Calculation of Excited State X-ray Absorption Spectra
Avdhoot Datar, Saisrinivas Gudivada, Devin A. Matthews
Dual fluorescence in 4-(dimethylamino)benzonitrile (DMABN) and its derivatives in polar solvents has been studied extensively for the past several decades. An intramolecular charge…
Theoretical Investigation of The X-Ray Stark Effect in Small Molecules
Avdhoot Datar, Catherine Wright, Devin A. Matthews
We have studied the Stark effect in the soft x-ray region for various small molecules by calculating the field-dependent x-ray absorption spectra. This effect is explained in terms…