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
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. Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder J. Villard ; M. P. Bircher ; U. Rothlisberger
Chemical Science . 2024. DOI : 10.1039/d3sc05828j. Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit J. Villard ; M. P. Bircher ; U. Rothlisberger
Journal Of Chemical Theory And Computation . 2023. Vol. 19 , num. 24 , p. 9211 – 9227. DOI : 10.1021/acs.jctc.3c00952. Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations M. Kilic ; P. Diamantis ; S. K. Johnson ; O. Toth ; U. Rothlisberger
Journal Of Chemical Theory And Computation . 2023. Vol. 19 , num. 22 , p. 8434 – 8445. DOI : 10.1021/acs.jctc.3c01013. Buried Interface Engineering Enables Efficient and 1,960‐hour Isos‐L‐2i Stable Inverted Perovskite Solar Cells L. Li ; M. Wei ; V. Carnevali ; H. Zeng ; m. Zeng et al.
Advanced Materials . 2023. DOI : 10.1002/adma.202303869.
