Addition of extra electrons to molecules and clusters leads to fascinating properties. It is our aim to understand the nature of the forces that help (or deter) the electron attachment process to get an insight into the heart of the anions.
创建: Jan 28, 2018 | 11:57
Local correlation techniques is one of the most active field of quantum chemical reseach. However, local correlation methods donot work well for excited states as they are non-local by nature. We use an unique combination of natural orbitals, similarity transformation techniques and sem-numerical approximations to reduce the computional scaling of wave-function based excited states methods.
创建: Jan 27, 2018 | 07:50
Most of the biological phenomenon happen in the presence of the environment. Treating the environmental effects in excited states are quite complicated due to the rapid change in the character of the wave-function upon excitation. We are developing both implicit and explicit tools for treatment of environmental effects(including but not limited to solvations) for excited, ionized and electron attached states.
创建: Jan 28, 2018 | 12:28
Radiation damage to the genetic material is one of the profound threats to living organisms on this planet. High energy radiations can structurally alter DNA by causing base damage, base release and stand breaking. In our group, we try to understand the low energy induced pathways of radiation damage.
创建: Jan 28, 2018 | 12:41
