Xiaojing Wu

发表

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review †

D. Salahub, Isabelle Navizet, J. Cuny, 2019, Molecules.

Simulating Electron Dynamics in Polarizable Environments.

D. Salahub, F. Cailliez, A. de la Lande, 2017, Journal of chemical theory and computation.

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

Jean-Philip Piquemal, Louis Lagardère, J. Piquemal, 2018, Journal of chemical theory and computation.

Carrier-Activated Polarization in Organometal Halide Perovskites

N. Zhao, Huijie Yu, Shuang Zhou, 2016 .

Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome nanowire reported by a spectrally unique His/Met-ligated heme

I. Sazanovich, M. Towrie, S. Meech, 2021, Proceedings of the National Academy of Sciences.

Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations

M. Baaden, J. Hénin, F. Cailliez, 2021, Frontiers in Chemistry.

Retardation in electron dynamics simulations based on time-dependent density functional theory

D. Salahub, A. Álvarez-Ibarra, A. de la Lande, 2018, The European Physical Journal D.

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

Jochen Blumberger, Marcus Elstner, Natacha Gillet, 2016, Journal of chemical theory and computation.

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using CDFT and Effective Hamiltonian approaches at DFT and FODFTB level

J. Blumberger, Laura Berstis, F. Gajdos, 2016 .

High-performance planar heterojunction perovskite solar cells: Preserving long charge carrier diffusion lengths and interfacial engineering

Tao Song, Ruiyuan Liu, Ni Zhao, 2014, Nano Research.

Tunneling-to-Hopping Transition in Multiheme Cytochrome Bioelectronic Junctions.

Z. Futera, J. Blumberger, Xiaojing Wu, 2023, The journal of physical chemistry letters.

Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics.

J. Pilmé, A. Álvarez-Ibarra, A. Lande, 2018, The journal of physical chemistry letters.

Composition-Dependent Light-Induced Dipole Moment Change in Organometal Halide Perovskites

Linkai Li, Haihua Xu, Ni Zhao, 2015 .

Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches

A. Álvarez-Ibarra, D. Mejía-Rodríguez, A. de la Lande, 2023, The European Physical Journal Special Topics.