4 papers
Performance of Tkatchenko-Scheffler Dispersion Method with Updated van der Waals Radii: Importance for Alkali-Containing Systems
Aaron M. Schankler, Ruyi Song, Sampreeti Bhattacharya +5
The Tkatchenko-Scheffler (TS) pairwise method to calculate dispersion interactions is a widely used approach to incorporate missing long-range van der Waals contributions in semilo…
An Additive MLP-GNN Framework for Characterizing Chemical and Structural Contributions to Aqueous Solubility
Sampreeti Bhattacharya, Arkaprava Roy
Aqueous solubility is a key property in early-stage drug discovery, but most predictive models merge physicochemical descriptors and molecular graph information into a single repre…
Proton Quantum Effects on Electronic Excitation in Hydrogen-bonded Organic Solid: A First-Principles Green's Function Theory Study
Sampreeti Bhattacharya, Jianhang Xu, Ruiyi Zhou +1
Nuclear quantum effects of protons on electronic excitations in hydrogen-bonded organic materials remains underexplored. In theoretical studies, modeling excitons in these extended…
Linking stability with molecular geometries of perovskites and lanthanide richness using machine learning methods
Sampreeti Bhattacharya, Arkaprava Roy
Oxide perovskite materials of type ABO3 have a wide range of technological applications, such as catalysts in solid oxide fuel cells and as light-absorbing materials in solar photo…