Pascal Henkel

Bonding character of intermediates in on‐surface Ullmann reactions revealed with energy decomposition analysis

Jan-Niclas Luy, D. Mollenhauer, Daniel Grigjanis, 2022, J. Comput. Chem..

Surface-controlled reversal of the selectivity of halogen bonds

H. Wegner, P. Pou, R. Pérez, 2020, Nature Communications.

Influence of the POuN4-u structural units on the formation energies and transport properties of lithium phosphorus oxynitride: a DFT study.

J. Janek, D. Mollenhauer, Pascal Henkel, 2021, Physical chemistry chemical physics : PCCP.

Uncertainty of exchange‐correlation functionals in density functional theory calculations for lithium‐based solid electrolytes on the case study of lithium phosphorus oxynitride

D. Mollenhauer, Pascal Henkel, 2021, J. Comput. Chem..

Exploring the lead-free mixed-metal chalcohalide Sn$_2$BCh$_2$X$_3$ materials space for photovoltaic applications

P. Rinke, Jingrui Li, Paola Vivo, 2023, 2306.17745.

Temperature-dependent Li vacancy diffusion in Li4Ti5O12 by means of first principles molecular dynamic simulations.

T. Jacob, J. Janek, S. Zahn, 2022, Physical chemistry chemical physics : PCCP.

Adsorption Structure of Mono- and Diradicals on a Cu(111) Surface: Chemoselective Dehalogenation of 4-Bromo-3″-iodo- p-terphenyl.

H. Wegner, L. Chi, Sebastian Ahles, 2018, ACS nano.

Influence of the Coinage Metal(111) Surface on the Orientation of the σ Hole and the Halogen Bonding Strength of Bromo/Iodobenzene

Pascal Henkel, Doreen Mollenhauer, K. Pohl, 2024, The Journal of Physical Chemistry C.