922 citations · 1.6k across the 25 of their papers we have counts for
27 papers
Probabilistic Parallels in the Classical Limit of Quantum Mechanical Models
Raghunathan Ramakrishnan
At large quantum numbers, the probability densities for particle-in-a-box or simple harmonic oscillator converge to the classical result upon coarse-graining the quantum mechanical…
Resilience of Hund's rule in the Chemical Space of Small Organic Molecules
Atreyee Majumdar, Raghunathan Ramakrishnan
We embark on a quest to identify small molecules in the chemical space that can potentially violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC(2) many-body meth…
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…
Understanding the role of intramolecular ion-pair interactions in conformational stability using an ab initio thermodynamic cycle
Sabyasachi Chakraborty, Kalyaneswar Mandal, Raghunathan Ramakrishnan
Intramolecular ion-pair interactions yield shape and functionality to many molecules. With proper orientation, these interactions overcome steric factors and are responsible for th…