Many chemical reactions occur in solutions and it is important to understand how solvation affects their reaction mechanisms.QM/MM simulations serve as a powerf
Nonadiabatic alignment is a coherent approach to control over the spatial properties of molecules,wherein a short,moderately-intense laser pulse is applied to p
Correlated system-bath coherence occurs whenever quantum nature of environment cannot be neglected.This is a type of quantum entanglement,which is playing ever
Electronic excitations determine the characteristics of materials all over science and technology,from photochemistry to radiation defects,from synchrotron expe
Orbital optimization schemes in diverse quantum chemical models are usually based on the unitary transformation of orbitals to minimize the pertinent energy fun
Modulation of the molecular orbitals in molecular systems is useful to tune the performance of electron/spin transport [1].Such transport phenomena in molecular
This talk will emphasize recent theory and experiments which have probed the effect of arrays of gold particles in 1D,2D and 3D on optical response,with emphasi
Our daily experience tells us that sunlight focused by a lens can result in spatially confined light with high intensity.Similarly,a metallic nanocavity can act
Doubly hybrid(DH) functionals present a new class of density functionals,which enfold the non-local orbital-dependent components not only in the exchange part,b