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

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. 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.

The Role of Conserved Residues in the DEDDh Motif: the Proton-Transfer Mechanism of HIV-1 RNase H

S. L. Duerr; O. Bohuszewicz; D. Berta; R. Suardiaz; P. G. Jambrina et al. 

Acs Catalysis. 2021-07-02. Vol. 11, num. 13, p. 7915-7927. DOI : 10.1021/acscatal.1c01493.

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.

A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3

P. Ahlawat; A. Hinderhofer; E. A. R. Alharbi; H. Lu; A. Ummadisingu et al. 

Science Advances. 2021-04-23. Vol. 7, num. 17, p. eabe3326. DOI : 10.1126/sciadv.abe3326.

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, p. e2000232. DOI : 10.1002/hlca.202000232.

Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells

J. Jeong; M. Kim; J. Seo; H. Lu; P. Ahlawat et al. 

Nature. 2021-04-05. Vol. 592, num. 7854, p. 381-385. DOI : 10.1038/s41586-021-03406-5.

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.

Nanoscale Phase Segregation in Supramolecular π-Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography

M. A. Hope; T. Nakamura; P. Ahlawat; A. Mishra; M. Cordova et al. 

Journal of the American Chemical Society. 2021-01-14. Vol. 143, num. 3, p. 1529-1538. DOI : 10.1021/jacs.0c11563.