LCBC

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

Multimodal host–guest complexation for efficient and stable perovskite photovoltaics

H. Zhang; F. T. Eickemeyer; Z. Zhou; M. Mladenović; F. Jahanbakhshi et al. 

Nature Communications. 2021-06-07. Vol. 12, num. 1, p. 3383. DOI : 10.1038/s41467-021-23566-2.

Expanding the boundaries of ligand-target modeling by exascale calculations

V. Bolnykh; G. Rossetti; U. Rothlisberger; P. Carloni 

Wiley Interdisciplinary Reviews-Computational Molecular Science. 2021-04-10.  p. e1535. DOI : 10.1002/wcms.1535.

Organic Spacers in 2D Perovskites: General Trends and Structure-Property Relationships from Computational Studies

F. Jahanbakhshi; M. Mladenovic; M. Dankl; A. Boziki; P. Ahlawat et al. 

Helvetica Chimica Acta. 2021-04-07. Vol. 104, num. 4. DOI : 10.1002/hlca.202000232.

Ultrafast pulse shaping modulates perceived visual brightness in living animals

G. Gaulier; Q. Dietschi; S. Bhattacharyya; C. Schmidt; M. Montagnese et al. 

Science Advances. 2021-04-01. Vol. 7, num. 18, p. eabe1911. DOI : 10.1126/sciadv.abe1911.

Molecular Origin of the Asymmetric Photoluminescence Spectra of CsPbBr3 at Low Temperature

A. Boziki; M. I. Dar; G. Jacopin; M. Gratzel; U. Rothlisberger 

Journal Of Physical Chemistry Letters. 2021-03-18. Vol. 12, num. 10, p. 2699-2704. DOI : 10.1021/acs.jpclett.1c00263.

Gαi1 inhibition mechanism of ATP-bound adenylyl cyclase type 5

D. Narzi; S. C. van Keulen; U. Röthlisberger 

PLOS ONE. 2021-01-25. Vol. 16, num. 1, p. e0245197. DOI : 10.1371/journal.pone.0245197.

Interfacial Effects in Hybrid Perovskite Solar Cells : Insights from First Principles Studies

F. Jahanbakhshi / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2021. 

Crown Ether Modulation Enables over 23% Efficient Formamidinium-Based Perovskite Solar Cells

T-S. Su; F. T. Eickemeyer; M. A. Hope; F. Jahanbakhshi; M. Mladenovic et al. 

Journal Of The American Chemical Society. 2020-11-25. Vol. 142, num. 47, p. 19980-19991. DOI : 10.1021/jacs.0c08592.

Multidisciplinary Preclinical Investigations on Three Oxamniquine Analogues as New Drug Candidates for Schistosomiasis

V. Buchter; Y. C. Ong; F. Mouvet; A. Ladaycia; E. Lepeltier et al. 

Chemistry-A European Journal. 2020-10-22. DOI : 10.1002/chem.202002856.

Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States

M. P. Bircher; J. Villard; U. Rothlisberger 

Journal Of Chemical Theory And Computation. 2020-10-13. Vol. 16, num. 10, p. 6550-6559. DOI : 10.1021/acs.jctc.0c00724.

Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations

P. Diamantis; I. Tavernelli; U. Rothlisberger 

Journal Of Chemical Theory And Computation. 2020-10-13. Vol. 16, num. 10, p. 6690-6701. DOI : 10.1021/acs.jctc.0c00568.

Vapor-assisted deposition of highly efficient, stable black-phase FAPbI(3) perovskite solar cells

H. Lu; Y. Liu; P. Ahlawat; A. Mishra; W. R. Tress et al. 

Science. 2020-10-02. Vol. 370, num. 6512, p. eabb8985. DOI : 10.1126/science.abb8985.