123 citations · 123 across the 2 of their papers we have counts for
2 papers
quant-ph2022
A modular quantum-classical framework for simulating chemical reaction pathways accurately
Nirmal M R, Shampa Sarkar, Manoj Nambiar +1
A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hyb…
cond-mat.mes-hall2013★ 123 cited
Thermal properties of fluorinated graphene
S. K. Singh, S. Goverapet Srinivasan, M. Neek-Amal +3
Large scale atomistic simulations using the reactive force field approach (ReaxFF) are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A ne…