Lab Key visual
Development of Hybrid QM/MM Methods for Combined Quantum/Classical Car-Parrinello Simulations. – Development of Long-Time Scale Techniques for Ab initio MD Simulations. – In situ Simulations of Chemical Reactions in Gas Phase and in Solution. – Ab initio Simulations of Biological Systems.

Our research interests are concentrated on ab initio MD methods based on density functional theory (Car-Parrinello simulations) and their application, adaption and extension to systems of chemical and/or biological interest.

Latest Publications

Enhanced hydrogen evolution by using ternary nanocomposites of mesoporous carbon nitride/black phosphorous/transition metal nanoparticles (m-gCN/BP-M; M = Co, Ni, and Cu) as photocatalysts under visible light: A comparative experimental and theoretical study

S. Yilmaz; E. G. Acar; G. Yanalak; E. Aslan; M. Kilic et al. 

Applied Surface Science. 2022-08-15. Vol. 593, p. 153398. DOI : 10.1016/j.apsusc.2022.153398.

Multiscale molecular simulations to investigate adenylyl cyclase-based signaling in the brain

S. C. van Keulen; J. Martin; F. Colizzi; E. Frezza; D. Trpevski et al. 

Wiley Interdisciplinary Reviews-Computational Molecular Science. 2022-06-14.  p. e1623. DOI : 10.1002/wcms.1623.

Photo De-Mixing in Dion-Jacobson 2D Mixed Halide Perovskites

Y-R. Wang; A. Senocrate; M. Mladenovic; A. Ducinskas; G. Y. Kim et al. 

Advanced Energy Materials. 2022-05-31.  p. 2200768. DOI : 10.1002/aenm.202200768.

Bismuthene as a versatile photocatalyst operating under variable conditions for the photoredox C-H bond functionalization

M. S. Ozer; Z. Eroglu; A. S. Yalin; M. Kilic; U. Rothlisberger et al. 

Applied Catalysis B-Environmental. 2022-05-01. Vol. 304, p. 120957. DOI : 10.1016/j.apcatb.2021.120957.

Kinetics and energetics of metal halide perovskite conversion reactions at the nanoscale

N. Arora; A. Greco; S. Meloni; A. Hinderhofer; A. Mattoni et al. 

Communications Materials. 2022-04-20. Vol. 3, num. 1, p. 22. DOI : 10.1038/s43246-022-00239-1.

Reversible Pressure-Dependent Mechanochromism of Dion-Jacobson and Ruddlesden-Popper Layered Hybrid Perovskites

L. A. Muscarella; A. Ducinskas; M. Dankl; M. Andrzejewski; N. P. M. Casati et al. 

Advanced Materials. 2022-03-20.  p. 2108720. DOI : 10.1002/adma.202108720.

A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3

A. Boziki; P. Baudin; E. Liberatore; N. A. Astani; U. Rothlisberger 

Journal Of Computational Chemistry. 2022-02-11. Vol. 43, num. 8, p. 577-582. DOI : 10.1002/jcc.26815.

A multiple time step algorithm for trajectory surface hopping simulations

P. Baudin; F. Mouvet; U. Rothlisberger 

Journal Of Chemical Physics. 2022-01-21. Vol. 156, num. 3, p. 034107. DOI : 10.1063/5.0065728.

Recent Advances in First-Principles Based Molecular Dynamics

F. Mouvet; J. Villard; V. Bolnykh; U. Rothlisberger 

Accounts Of Chemical Research. 2022-01-13. Vol. 55, num. 3, p. 221–230. DOI : 10.1021/acs.accounts.1c00503.

A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics

H. Zhang; K. Darabi; N. Y. Nia; A. Krishna; P. Ahlawat et al. 

Nature Communications. 2022-01-10. Vol. 13, p. 89. DOI : 10.1038/s41467-021-27740-4.

Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters

M. L. Merlini / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2022. 

Molecular dynamics simulations of nucleation and phase transition in halide perovskites

P. Ahlawat / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2022.