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

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.

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.

Why choosing the right partner is important: stabilization of ternary Cs(y)GUA(x)FA((1-y-x))PbI(3)perovskites

A. Boziki; M. Mladenovic; M. Gratzel; U. Rothlisberger 

Physical Chemistry Chemical Physics. 2020-09-28. Vol. 22, num. 36, p. 20880-20890. DOI : 10.1039/d0cp03882b.

Unravelling the structural complexity and photophysical properties of adamantyl-based layered hybrid perovskites

F. Jahanbakhshi; M. Mladenovic; E. Kneschaurek; L. Merten; M. C. Gelvez-Rueda et al. 

Journal Of Materials Chemistry A. 2020-09-14. Vol. 8, num. 34, p. 17732-17740. DOI : 10.1039/d0ta05022a.

Structural and Photophysical Templating of Conjugated Polyelectrolytes with Single-Stranded DNA

L. Peterhans; E. Nicolaidou; P. Diamantis; E. Alloa; M. Leclerc et al. 

Chemistry Of Materials. 2020-09-08. Vol. 32, num. 17, p. 7347-7362. DOI : 10.1021/acs.chemmater.0c02251.

Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study

R. Capelli; W. Lyu; V. Bolnykh; S. Meloni; J. M. H. Olsen et al. 

Journal Of Physical Chemistry Letters. 2020-08-06. Vol. 11, num. 15, p. 6373-6381. DOI : 10.1021/acs.jpclett.0c00999.

Formamidinium-Based Dion-Jacobson Layered Hybrid Perovskites: Structural Complexity and Optoelectronic Properties

M. C. Gelvez-Rueda; P. Ahlawat; L. Merten; F. Jahanbakhshi; M. Mladenovic et al. 

Advanced Functional Materials. 2020-07-19.  p. 2003428. DOI : 10.1002/adfm.202003428.

Biomolecular Simulation: a Perspective from High Performance Computing

V. Bolnykh; U. Rothlisberger; P. Carloni 

Israel Journal Of Chemistry. 2020-05-25. DOI : 10.1002/ijch.202000022.

Molecular Basis of CLC Antiporter Inhibition by Fluoride

M. G. Chiariello; V. Bolnykh; E. Ippoliti; S. Meloni; J. M. H. Olsen et al. 

Journal Of The American Chemical Society. 2020-04-22. Vol. 142, num. 16, p. 7254-7258. DOI : 10.1021/jacs.9b13588.