Shree Sowndarya Santhanalakkshmi Vejaykummar

Publications

• A quantification scheme for non-covalent interactions in the enantio-controlling transition states in asymmetric catalysis
• Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory
• Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network
• A quantitative metric for organic radical stability and persistence using thermodynamic and kinetic features
• Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries
• Expansion of bond dissociation prediction with machine learning to medicinally and environmentally relevant chemical space
• AQME: Automated quantum mechanical environments for researchers and educators