Ursula Röthlisberger

Los Alamos National Laboratory — United States

Engineering · Physical Sciences

81h-index31.6kcitations562works10.72yr avg
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Research Topics

Perovskite Materials and Applications(107), Spectroscopy and Quantum Chemical Studies(100), Advanced Chemical Physics Studies(81), Protein Structure and Dynamics(45), Photochemistry and Electron Transfer Studies(41)

Publications561 total

Relating the dynamics of photo de-mixing in mixed bromide-iodide perovskites to ionic and electronic transport
arXiv (Cornell University)·2025Open Access
Coupled Structural and Electronic Requirements in Alpha-FASnI3 Imposed by the Sn(II) Lone Pair
arXiv (Cornell University)·2025Open Access
Machine learning-enhanced multiple time-step <i>ab initio</i> molecular dynamics
The Journal of Chemical Physics·2025Open Access
Differential Targeting of the Nucleosome Surface and Superhelical Crevice Sites with Ru and Os Organometallic Agents
2025· 1 citedOpen Access
Modeling chemical reactivity in complex systems: Insights from hybrid QM/MM MD simulations
Journal of Catalysis·2025· 2 cited
Nanoscale size effects in α-FAPbI3 evinced by large-scale ab initio simulations
Nature Communications·2025· 3 citedOpen Access
Electroactive Interlayers for Inverted Perovskite Solar Cells
2025
A chemically bonded monolayer interface enables enhanced thermal stability and efficiency in Pb-Sn perovskite solar cells
Joule·2025· 12 cited
On the Accessibility of Higher‐ <i>n</i> Phases in Formamidinium‐Based Ruddlesden‐Popper and Dion–Jacobson Layered Hybrid Perovskites
Advanced Electronic Materials·2025Open Access
OpenMM–MiMiC Interface for Efficient and Flexible Multiscale Simulations
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
Dopamine Dopes the Performance of Perovskite Solar Cells
Advanced Materials·2025· 23 citedOpen Access
Silver Bismuth Iodides for Photovoltaic Applications: Insights from Ab Initio Calculations and Experimental Analysis
ACS Applied Energy Materials·2025
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
Journal of Chemical Information and Modeling·2025· 3 citedOpen Access
Multiscale Molecular Dynamics Simulations with the MiMiC Framework
CHIMIA International Journal for Chemistry·2025· 2 citedOpen Access
Suppression of Stacking Faults for Stable Formamidinium‐Rich Perovskite Absorbers
Advanced Materials·2025Open Access
Strain-induced rubidium incorporation into wide-bandgap perovskites reduces photovoltage loss
Science·2025· 51 citedOpen Access
Aryl-Acetylene Layered Hybrid Perovskites in Photovoltaics
Proceedings of the International Conference on Hybrid and Organic Photovoltaics·2025
Computational Insights Into Organic Halide Perovskite Solar Devices Incorporating Electroactive Interlayers
Proceedings of the International Conference on Hybrid and Organic Photovoltaics·2025
OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations
arXiv (Cornell University)·2025· 1 citedOpen Access
AllMetal3D: joint prediction of localization, identity and coordination geometry of common metal ions in proteins
2025· 2 citedOpen Access
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Frequent Co-authors

Ivano Tavernelli(17), Michaël Grätzel(16), Shaik M. Zakeeruddin(12), Basile F. E. Curchod(5), Mohammad Khaja Nazeeruddin(5), Felix T. Eickemeyer(5), Lyndon Emsley(5), Anders Hagfeldt(5), Negar Ashari Astani(4), Paramvir Ahlawat(4), Aditya Mishra(4), Simone Meloni(4), O. Anatole von Lilienfeld(4), Dan Ren(4), Haizhou Lu(3), Yingguo Yang(3), Michael A. Hope(3), Ivano Tavernelli(3), Virginia Carnevali(3), Enrico Tapavicza(3)