69 citations · 626 across the 34 of their papers we have counts for
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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…
A solar origin of the XENON1T excess without stellar cooling problems
Sabyasachi Chakraborty, Tae Hyun Jung, Vazha Loladze +2
Solar interpretations of the recent XENON1T excess events, such as axion or dark photon emissions from the sun, are thought to be at odds with stellar cooling bounds from the horiz…
Revving up 13C NMR shielding predictions across chemical space: Benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
Amit Gupta, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
The requirement for accelerated and quantitatively accurate screening of nuclear magnetic resonance spectra across the small molecules chemical compound space is two-fold: (1) a ro…
Critical Benchmarking of the G4(MP2) Model, the Correlation Consistent Composite Approach and Popular Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies
Sambit Kumar Das, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
First-principles calculation of the standard formation enthalpy, (298K), in such large scale as required by chemical space explorations, is amenable only with density…