Publications de Jinggang Lan | EPFL Graph Search

Dynamics of the charge transfer to solvent process in aqueous iodide

Majed Chergui, Alfredo Pasquarello, Jinggang Lan

Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between electronic excitation and solvent polarization. Despite extensive experimental investiga ...

Nature Portfolio2024

Temperature Dependent Properties of the Aqueous Electron

Alfredo Pasquarello, Jinggang Lan

The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

Wiley-VCH Verlag GmbH2022

Simulating the ghost: quantum dynamics of the solvated electron

Michele Ceriotti, Venkat Kapil, Piero Gasparotto, Jinggang Lan

The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of electronic structure theory to achieve predictive accuracy. The lack of a classical ...

Nature Research2021

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

Michele Ceriotti, David Mark Wilkins, Venkat Kapil, Jinggang Lan

The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires computationally demanding path integral techniques. Considerable success has been ...

2020