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

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. 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, num. 89. DOI : 10.1038/s41467-021-27740-4.

Molecular dynamics simulations of nucleation and phase transition in halide perovskites

P. Ahlawat / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2022. 

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

T. Kirsch; J. M. H. Olsen; V. Bolnykh; S. Meloni; E. Ippoliti et al. 

Journal Of Chemical Theory And Computation. 2021-12-14. DOI : 10.1021/acs.jctc.1c00878.

Methylammonium Triiodide for Defect Engineering of High-Efficiency Perovskite Solar Cells

E. A. Alharbi; A. Krishna; T. P. Baumeler; M. Dankl; G. C. Fish et al. 

ACS Energy Letters. 2021-09-22. Vol. 6, p. 3650-3660. DOI : 10.1021/acsenergylett.1c01754.

Nanoscale interfacial engineering enables highly stable and efficient perovskite photovoltaics

A. Krishna; H. Zhang; Z. Zhou; T. Gallet; M. Dankl et al. 

Energy & Environmental Science. 2021-09-16. Vol. 14, p. 5552-5562. DOI : 10.1039/d1ee02454j.

Naphthalenediimide/Formamidinium-Based Low-Dimensional Perovskites

A. Mishra; P. Ahlawat; G. C. Fish; F. Jahanbakhshi; M. Mladenovic et al. 

Chemistry of Materials. 2021-08-11. Vol. 33, num. 16, p. 6412-6420. DOI : 10.1021/acs.chemmater.1c01635.