23 citations · 43 across the 12 of their papers we have counts for
3 papers · 1 filter
Helical Organic and Inorganic Polymers
S. Hirata, Y. Shigeta, S. S. Xantheas +1
Despite being a staple of synthetic plastics and biomolecules, helical polymers are scarcely studied with Gaussian-basis-set {\it ab initio} electron-correlated methods on an equal…
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry
Hatem Helal, Jesun Firoz, Jenna Bilbrey +5
Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitivel…
Vibrational Levels of a Generalized Morse Potential
Saad Qadeer, Garrett D. Santis, Panos Stinis +1
A Generalized Morse Potential (GMP) is an extension of the Morse Potential (MP) with an additional exponential term and an additional parameter that compensate for MP's erroneous b…