Hossam Elgabarty

CC coupled cluster CC-PIMD coupled-cluster path-integral molecular dynamics CCSD coupled cluster with single and double excitations DFT density-functional theory HF Hartree–Fock MD molecular dynamics NMR nuclear magnetic resonance NQE nuclear quantum effect PCF pair correlation function PIMD path-integral molecular dynamics qRPC quantum ring-polymer contraction 1 Introduction Nuclear quantum effects (NQEs), including zero-point motion and tunneling, are essential for a quantitative...

1 Introduction FeII complexes can operate as light-harvesting components in bimetallic molecular assemblies (dyads). They convert solar to chemical energy by ultrafast charge transfer (CT) to a second catalyst metal for photocatalytic proton reduction.[1] In terms of sustainability, the second metal should at least be abundant.

Abstract The solvation of ions changes the physical, chemical and thermodynamic properties of water, and the microscopic origin of this behaviour is believed to be ion-induced perturbation of water’s hydrogen-bonding network. Here we provide microscopic insights into this process by monitoring the dissipation of energy in salt solutions using time-resolved terahertz–Raman spectroscopy.