LCBC

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

Suppression of Stacking Faults for Stable Formamidinium-Rich Perovskite Absorbers

M. Othman; L. Agosta; Q. Jeangros; A. Jaffres; S. Jenatsch et al. 

ADVANCED MATERIALS. 2025. DOI : 10.1002/adma.202502142.

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Strain-induced rubidium incorporation into wide-bandgap perovskites reduces photovoltage loss

L. Zheng; M. Wei; F. T. Eickemeyer; J. Gao; B. Huang et al. 

Science. 2025. Vol. 388, num. 6742, p. 88 – 95. DOI : 10.1126/science.adt3417.

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Aryl-Acetylene Layered Hybrid Perovskites in Photovoltaics

G. Alsabeh; V. Slama; M. Ren; M. Almalki; L. Pfeifer et al. 

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2025. DOI : 10.1002/anie.202417432.

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Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI3

C. Vona; M. Dankl; A. Boziki; M. P. Bircher; U. Rothlisberger 

JOURNAL OF PHYSICAL CHEMISTRY C. 2025. DOI : 10.1021/acs.jpcc.4c04979.

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All-perovskite tandem solar cells achieving >29% efficiency with improved (100) orientation in wide-bandgap perovskites

Z. Liu; R. Lin; M. Wei; M. Yin; P. Wu et al. 

NATURE MATERIALS. 2025. DOI : 10.1038/s41563-024-02073-x.

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MiMiC: A high-performance framework for multiscale molecular dynamics simulations

A. Antalik; A. Levy; S. Kvedaravičiūtė; D. Carrasco-Busturia; S. K. Johnson et al. 

The Journal of Chemical Physics. 2024. Vol. 161, num. 2, p. 022501. DOI : 10.1063/5.0211053.

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From Chalcogen Bonding to S-π Interactions in Hybrid Perovskite Photovoltaics

W. Luo; S. Kim; N. Lempesis; L. Merten; E. Kneschaurek et al. 

ADVANCED SCIENCE. 2024. DOI : 10.1002/advs.202405622.

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Carbazole Treated Waterproof Perovskite Films with Improved Solar Cell Performance

J. Jeong; T. Chawanpunyawat; M. Kim; V. Slama; N. Lempesis et al. 

Advanced Energy Materials. 2024. DOI : 10.1002/aenm.202401965.

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Multiscale biomolecular simulations in the exascale era

D. Carrasco-Busturia; E. Ippoliti; S. Meloni; U. Rothlisberger; J. M. H. Olsen 

Current Opinion In Structural Biology. 2024. Vol. 86, p. 102821. DOI : 10.1016/j.sbi.2024.102821.

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Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

S. Johnson; U. Rothlisberger 

Chimia. 2024. Vol. 78, num. 4, p. 243 – 250. DOI : 10.2533/chimia.2024.243.

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