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

Mechanistic Insights into Li + Transport Enabled by Isolated Sulfur Species in Li 3 PS 4 Glasses

J. Pawelko; X. Rocquefelte; A. Tetenoire; D. Le Coq; L. Calvez et al. 

ACS Materials Letters. 2026. DOI : 10.1021/acsmaterialslett.6c00150.

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Electronic and Optical Properties of Paracyclophanes

V. Slama; U. Rothlisberger 

Chimia. 2026. Vol. 80, num. 4, p. 238 – 241. DOI : 10.2533/chimia.2026.238.

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Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations

A. Levy; A. Antalik; J. M. H. Olsen; U. Roethlisberger 

The Journal of Chemical Physics. 2026. Vol. 164, num. 9. DOI : 10.1063/5.0312012.

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Machine learning-enhanced multiple time-step ab initio molecular dynamics

F. Mouvet; N. J. Browning; P. Baudin; E. Liberatore; U. Rothlisberger 

The Journal of Chemical Physics. 2025. Vol. 163, num. 18. DOI : 10.1063/5.0288262.

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Modeling chemical reactivity in complex systems: Insights from hybrid QM/MM MD simulations

A. Levy; V. Slama; S. Guilbert; A. Antalik; S. K. Johnson et al. 

Journal of Catalysis. 2025. Vol. 453, p. 116520. DOI : 10.1016/j.jcat.2025.116520.

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Electroactive naphthalimide and naphthalenediimide interlayers for inverted perovskite solar cells

K. K. Armadorou; G. AlSabeh; A. Vezzosi; M. Najafov; P. Nasturzio et al. 

Journal of Materials Chemistry C. 2025. Vol. 13, num. 39, p. 20040 – 20048. DOI : 10.1039/d5tc01418b.

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Nanoscale size effects in $α$-FAPbI$_3$ evinced by large-scale ab initio simulations

V. Carnevali; L. Agosta; V. Slama; N. Lempesis; A. Vezzosi et al. 

Nature Communications. 2025. Vol. 16, num. 1. DOI : 10.1038/s41467-025-61351-7.

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On the Accessibility of Higher-n Phases in Formamidinium-based Ruddlesden-popper and Dion-jacobson Layered Hybrid Perovskites

G. Alsabeh; V. Slama; M. Almalki; L. Merten; P. Zimmermann et al. 

ADVANCED ELECTRONIC MATERIALS. 2025. DOI : 10.1002/aelm.202500164.

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OpenMM–MiMiC Interface for Efficient and Flexible Multiscale Simulations

A. Levy; A. Antalík; J. M. H. Olsen; U. Röthlisberger 

Journal of Chemical Information and Modeling. 2025. DOI : 10.1021/acs.jcim.5c00415.

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Dopamine Dopes the Performance of Perovskite Solar Cells

F. Ansari; L. Zheng; L. Pfeifer; F. T. Eickemeyer; S. M. Zakeeruddin et al. 

Advanced Materials. 2025. DOI : 10.1002/adma.202501075.

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