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

Mitigating the Heterointerface Driven Instability in Perovskite Photovoltaics

A. Krishna; V. Skorjanc; M. Dankl; J. Hieulle; H. Phirke et al. 

Acs Energy Letters. 2023-08-01. Vol. 8, num. 8, p. 3604-3613. DOI : 10.1021/acsenergylett.3c01029.

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations

B. Raghavan; F. K. Schackert; A. Levy; S. K. Johnson; E. Ippoliti et al. 

Journal Of Chemical Information And Modeling. 2023-03-13. Vol. 63, num. 5, p. 1406-1412. DOI : 10.1021/acs.jcim.2c01620.

Control of excited state charge transfer dynamics of DMABN in deep eutectic solvent: Involvement of the partially twisted intermediate state

A. Das; S. Bhattacharyya; E. J. Rohwer; M. Gazzetto; A. Cannizzo et al. 

Journal Of Molecular Liquids. 2023-03-07. Vol. 377, p. 121551. DOI : 10.1016/j.molliq.2023.121551.

Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures

J. Villard; M. Kilic; U. Rothlisberger 

Journal Of Chemical Theory And Computation. 2023-02-14. Vol. 19, num. 3, p. 1080-1097. DOI : 10.1021/acs.jctc.2c01078.

Advancing first principle-based molecular dynamics of biological systems with machine learning

F. L. Mouvet / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2023. 

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

J. Villard / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2023. 

Computational Studies for the Design of Metalloenzyme Mimics

G. Frisari / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2023. 

Hydration dynamics and IR spectroscopy of 4-fluorophenol

S. M. Salehi; S. Kaeser; K. Toepfer; P. Diamantis; R. Pfister et al. 

Physical Chemistry Chemical Physics. 2022-10-05. Vol. 24, num. 42, p. 26046-26060. DOI : 10.1039/d2cp02857c.

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.

Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI3

A. Mishra; D. J. Kubicki; A. Boziki; R. D. Chavan; M. Dankl et al. 

Acs Energy Letters. 2022-08-12. Vol. 7, num. 8, p. 2745-2752. DOI : 10.1021/acsenergylett.2c00877.

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.