922 citations · 1.6k across the 25 of their papers we have counts for
3 papers · 1 filter
Variational augmentation of Gaussian continuum basis sets for calculating atomic higher harmonic generation spectra
Sai Vijay Bhaskar Mocherla, Raghunathan Ramakrishnan
We present a variational augmentation procedure to optimize the exponents of Gaussian continuum basis sets for simulating strong-field laser ionization phenomena such as higher har…
Band gaps of long-period polytypes of IV, IV-IV, and III-V semiconductors estimated with an Ising-type additivity model
Raghunathan Ramakrishnan, Shruti Jain
We apply an Ising-type model to estimate the band gaps of the polytypes of group IV elements (C, Si, and Ge) and binary compounds of groups: IV-IV (SiC, GeC, and GeSi), and III-V (…
Stereo-Electronic Factors Influencing the Stability of Hydroperoxyalkyl Radicals: Transferability of Chemical Trends across Hydrocarbons and ab initio Methods
Saurabh Chandra Kandpal, Kgalaletso P. Otukile, Shweta Jindal +5
The hydroperoxyalkyl radicals (.QOOH) are known to play a significant role in combustion and tropospheric processes, yet their direct spectroscopic detection remains challenging. I…