2 papers
quant-ph2025
Scaling active spaces in simulations of surface reactions through sample-based quantum diagonalization
Marco Antonio Barroca, Tanvi Gujarati, Vidushi Sharma +6
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schrödinger equation for reagent and product states of m…
cond-mat.mtrl-sci2025
Chemical Foundation Model Guided Design of High Ionic Conductivity Electrolyte Formulations
Murtaza Zohair, Vidushi Sharma, Eduardo A. Soares +6
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and comp…