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physics.chem-ph2023★ 1 cited
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…
physics.chem-ph2020
Troubleshooting Unstable Molecules in Chemical Space
Salini Senthil, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
A key challenge in automated chemical compound space explorations is ensuring veracity in minimum energy geometries---to preserve intended bonding connectivities. We discuss an ite…