Ursula Röthlisberger (Ursula Rothlisberger)

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 56

Top Topics

Highly Efficient

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

Nature communications

Journal of the American Chemical Society

The journal of physical chemistry letters

This page only lists publications with an associated author ORCID identifier.

Publications

Justin Villard, Martin Peter Bircher, Ursula Röthlisberger
Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder. Chemical science 15 (12) (2024)
Weifan Luo, SunJu Kim, Nikolaos Lempesis, Lena Merten, Ekaterina Kneschaurek, Mathias Dankl, Virginia Carnevali, Lorenzo Agosta, Vladislav Slama, Zachary VanOrman, Miłosz Siczek, Wojciech Bury, Benjamin Gallant, Dominik J Kubicki, Michal Zalibera, Laura Piveteau, Marielle Deconinck, L Andrés Guerrero-León, Aaron T Frei, Patricia A Gaina, Eva Carteau, Paul Zimmermann, Alexander Hinderhofer, Frank Schreiber, Jacques-E Moser, Yana Vaynzof, Sascha Feldmann, Ji-Youn Seo, Ursula Röthlisberger, Jovana V Milić
From Chalcogen Bonding to S-π Interactions in Hybrid Perovskite Photovoltaics. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 11 (32) (2024)
Sophia K Johnson, Ursula Röthlisberger
Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach. Chimia 78 (4) (2024)
Dongyuan Han, Jie Wang, Lorenzo Agosta, Ziang Zang, Bin Zhao, Lingmei Kong, Haizhou Lu, Irea Mosquera-Lois, Virginia Carnevali, Jianchao Dong, Jianheng Zhou, Huiyu Ji, Lukas Pfeifer, Shaik Mohammed Zakeeruddin, Ying-Guo Yang, Bo Wu, Ursula Röthlisberger, Xuyong Yang, Michael Grätzel, Ning Wang
Publisher Correction: Tautomeric mixture coordination enables efficient lead-free perovskite LEDs. Nature (2024)
Justin Villard, Martin Peter Bircher, Ursula Röthlisberger
Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder. Chemical science 15 (12) (2024)
Weifan Luo, SunJu Kim, Nikolaos Lempesis, Lena Merten, Ekaterina Kneschaurek, Mathias Dankl, Virginia Carnevali, Lorenzo Agosta, Vladislav Slama, Zachary VanOrman, Miłosz Siczek, Wojciech Bury, Benjamin Gallant, Dominik J Kubicki, Michal Zalibera, Laura Piveteau, Marielle Deconinck, L Andrés Guerrero-León, Aaron T Frei, Patricia A Gaina, Eva Carteau, Paul Zimmermann, Alexander Hinderhofer, Frank Schreiber, Jacques-E Moser, Yana Vaynzof, Sascha Feldmann, Ji-Youn Seo, Ursula Röthlisberger, Jovana V Milić
From Chalcogen Bonding to S-π Interactions in Hybrid Perovskite Photovoltaics. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 11 (32) (2024)
Weifan Luo, SunJu Kim, Nikolaos Lempesis, Lena Merten, Ekaterina Kneschaurek, Mathias Dankl, Virginia Carnevali, Lorenzo Agosta, Vladislav Slama, Zachary VanOrman, Miłosz Siczek, Wojciech Bury, Benjamin Gallant, Dominik J Kubicki, Michal Zalibera, Laura Piveteau, Marielle Deconinck, L Andrés Guerrero-León, Aaron T Frei, Patricia A Gaina, Eva Carteau, Paul Zimmermann, Alexander Hinderhofer, Frank Schreiber, Jacques-E Moser, Yana Vaynzof, Sascha Feldmann, Ji-Youn Seo, Ursula Röthlisberger, Jovana V Milić
From Chalcogen Bonding to S-π Interactions in Hybrid Perovskite Photovoltaics. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 11 (32) (2024)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling (2023)
Simon L Dürr, Andrea Levy, Ursula Röthlisberger
Metal3D: a general deep learning framework for accurate metal ion location prediction in proteins. Nature communications 14 (1) (2023)
Dongyuan Han, Jie Wang, Lorenzo Agosta, Ziang Zang, Bin Zhao, Lingmei Kong, Haizhou Lu, Irea Mosquera-Lois, Virginia Carnevali, Jianchao Dong, Jianheng Zhou, Huiyu Ji, Lukas Pfeifer, Shaik Mohammed Zakeeruddin, Ying-Guo Yang, Bo Wu, Ursula Röthlisberger, Xuyong Yang, Michael Grätzel, Ning Wang
Tautomeric Mixture Coordination Enables Efficient Lead-Free Perovskite LEDs. Nature (2023)
Justin Villard, Martin P Bircher, Ursula Röthlisberger
Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit. Journal of chemical theory and computation (2023)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling 63 (5) (2023)
Justin Villard, Murat Kılıç, Ursula Röthlisberger
Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures. Journal of chemical theory and computation (2023)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling 63 (5) (2023)
Justin Villard, Murat Kılıç, Ursula Röthlisberger
Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures. Journal of chemical theory and computation 19 (3) (2023)
Simon L Dürr, Andrea Levy, Ursula Röthlisberger
Metal3D: a general deep learning framework for accurate metal ion location prediction in proteins. Nature communications 14 (1) (2023)
Justin Villard, Murat Kılıç, Ursula Röthlisberger
Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures. Journal of chemical theory and computation 19 (3) (2023)
Simon L Dürr, Andrea Levy, Ursula Röthlisberger
Metal3D: a general deep learning framework for accurate metal ion location prediction in proteins. Nature communications 14 (1) (2023)
Justin Villard, Murat Kılıç, Ursula Röthlisberger
Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures. Journal of chemical theory and computation 19 (3) (2023)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling 63 (5) (2023)
Justin Villard, Murat Kılıç, Ursula Röthlisberger
Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures. Journal of chemical theory and computation 19 (3) (2023)
Simon L Dürr, Andrea Levy, Ursula Röthlisberger
Metal3D: a general deep learning framework for accurate metal ion location prediction in proteins. Nature communications 14 (1) (2023)
Murat Kılıç, Polydefkis Diamantis, Sophia K Johnson, Oliver Toth, Ursula Röthlisberger
Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations. Journal of chemical theory and computation (2023)
So Min Park, Mingyang Wei, Nikolaos Lempesis, Wenjin Yu, Tareq Hossain, Lorenzo Agosta, Virginia Carnevali, Harindi R Atapattu, Peter Serles, Felix Thomas Eickemeyer, Heejong Shin, Maral Vafaie, Deokjae Choi, Kasra Darabi, Eui Dae Jung, Yi Yang, Da Bin Kim, Shaik Mohammed Zakeeruddin, Bin Chen, Aram Amassian, Tobin Filleter, Mercouri G Kanatzidis, Kenneth R Graham, Lixin Xiao, Ursula Röthlisberger, Michael Grätzel, Edward H Sargent
Low-loss contacts on textured substrates for inverted perovskite solar cells. Nature (2023)
Hong Zhang, Kasra Darabi, Narges Yaghoobi Nia, Anurag Krishna, Paramvir Ahlawat, Boyu Guo, Masaud Hassan S Almalki, Tzu-Sen Su, Dan Ren, Viacheslav Bolnykh, Luigi Angelo Castriotta, Mahmoud Zendehdel, Lingfeng Pan, Sandy Sanchez Alonso, Ruipeng Li, Shaik M Zakeeruddin, Anders Hagfeldt, Ursula Röthlisberger, Aldo Di Carlo, Aram Amassian, Michael Grätzel
A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics. Nature communications 13 (1) (2022)
Seyedeh Maryam Salehi, Silvan Käser, Kai Töpfer, Polydefkis Diamantis, Rolf Pfister, Peter Hamm, Ursula Röthlisberger, Markus Meuwly
Hydration dynamics and IR spectroscopy of 4-fluorophenol. Physical chemistry chemical physics : PCCP 24 (42) (2022)
Aditya Mishra, Dominik Józef Kubicki, Ariadni Boziki, Rohit D Chavan, Mathias Dankl, Marko Mladenović, Daniel Prochowicz, Clare P Grey, Ursula Röthlisberger, Lyndon Emsley
Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI 3 . ACS energy letters 7 (8) (2022)
François Mouvet, Justin Villard, Viacheslav Bolnykh, Ursula Röthlisberger
Recent Advances in First-Principles Based Molecular Dynamics. Accounts of chemical research 55 (3) (2022)
Hong Zhang, Kasra Darabi, Narges Yaghoobi Nia, Anurag Krishna, Paramvir Ahlawat, Boyu Guo, Masaud Hassan S Almalki, Tzu-Sen Su, Dan Ren, Viacheslav Bolnykh, Luigi Angelo Castriotta, Mahmoud Zendehdel, Linfeng Pan, Sandy Sanchez Alonso, Ruipeng Li, Shaik M Zakeeruddin, Anders Hagfeldt, Ursula Röthlisberger, Aldo Di Carlo, Aram Amassian, Michael Grätzel
Author Correction: A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics. Nature communications 13 (1) (2022)
Hong Zhang, Kasra Darabi, Narges Yaghoobi Nia, Anurag Krishna, Paramvir Ahlawat, Boyu Guo, Masaud Hassan S Almalki, Tzu-Sen Su, Dan Ren, Viacheslav Bolnykh, Luigi Angelo Castriotta, Mahmoud Zendehdel, Linfeng Pan, Sandy Sanchez Alonso, Ruipeng Li, Shaik M Zakeeruddin, Anders Hagfeldt, Ursula Röthlisberger, Aldo Di Carlo, Aram Amassian, Michael Grätzel
Author Correction: A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics. Nature communications 13 (1) (2022)
Till Kirsch, Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Emiliano Ippoliti, Ursula Röthlisberger, Michele Cascella, Jürgen Gauss
Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC. Journal of chemical theory and computation 18 (1) (2021)
Daniele Narzi, Siri Camee van Keulen, Ursula Röthlisberger
Gαi1 inhibition mechanism of ATP-bound adenylyl cyclase type 5. PloS one 16 (1) (2021)
Ariadni Boziki, M Ibrahim Dar, Gwénolé Jacopin, Michael Grätzel, Ursula Röthlisberger
Molecular Origin of the Asymmetric Photoluminescence Spectra of CsPbBr3 at Low Temperature. The journal of physical chemistry letters 12 (10) (2021)
Michael Allan Hope, Toru Nakamura, Paramvir Ahlawat, Aditya Mishra, Manuel Cordova, Farzaneh Jahanbakhshi, Marko Mladenović, Rashmi Runjhun, Lena Merten, Alexander Hinderhofer, Brian I Carlsen, Dominik Józef Kubicki, Renana Gershoni-Poranne, Thomas Schneeberger, Loï C Carbone, Yuhang Liu, Shaik M Zakeeruddin, Janusz Lewiński, Anders Hagfeldt, Frank Schreiber, Ursula Röthlisberger, Michael Grätzel, Jovana V Milić, Lyndon Emsley
Nanoscale Phase Segregation in Supramolecular π-Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography. Journal of the American Chemical Society 143 (3) (2021)
Geoffrey Gaulier, Quentin Dietschi, Swarnendu Bhattacharyya, Cédric Schmidt, Matteo Montagnese, Adrien A P Chauvet, Sylvain Hermelin, Florence Chiodini, Luigi Bonacina, Pedro Luis Herrera, Ursula Röthlisberger, Ivan Rodriguez, Jean-Pierre Wolf
Ultrafast pulse shaping modulates perceived visual brightness in living animals. Science advances 7 (18) (2021)
Paramvir Ahlawat, Alexander Hinderhofer, Essa A Alharbi, Haizhou Lu, Amita Ummadisingu, Haiyang Niu, Michele Invernizzi, Shaik Mohammed Zakeeruddin, M Ibrahim Dar, Frank Schreiber, Anders Hagfeldt, Michael Grätzel, Ursula Röthlisberger, Michele Parrinello
A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3. Science advances 7 (17) (2021)
Valentin Buchter, Yih Ching Ong, François Mouvet, Abdallah Ladaycia, Elise Lepeltier, Ursula Röthlisberger, Jennifer Keiser, Gilles Gasser
Multidisciplinary Preclinical Investigations on Three Oxamniquine Analogues as New Drug Candidates for Schistosomiasis*. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (66) (2020)
Haizhou Lu, Yuhang Liu, Paramvir Ahlawat, Aditya Mishra, Wolfgang R Tress, Felix Thomas Eickemeyer, Ying-Guo Yang, Fan Fu, Zaiwei Wang, Claudia Esther Avalos, Brian I Carlsen, Anand Agarwalla, Xin Zhang, Xiaoguo Li, Yiqiang Zhan, Shaik Mohammed Zakeeruddin, Lyndon Emsley, Ursula Röthlisberger, Lirong Zheng, Anders Hagfeldt, Michael Grätzel
Vapor-assisted deposition of highly efficient, stable black-phase FAPbI3 perovskite solar cells. Science (New York, N.Y.) 370 (6512) (2020)
Martin Peter Bircher, Justin Villard, Ursula Röthlisberger
Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States. Journal of chemical theory and computation 16 (10) (2020)
Maria Gabriella Chiariello, Viacheslav Bolnykh, Emiliano Ippoliti, Simone Meloni, Jógvan Magnus Haugaard Olsen, Thomas Beck, Ursula Röthlisberger, Christoph Fahlke, Paolo Carloni
Molecular Basis of CLC Antiporter Inhibition by Fluoride. Journal of the American Chemical Society 142 (16) (2020)
Polydefkis Diamantis, Ivano Tavernelli, Ursula Röthlisberger
Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations. Journal of chemical theory and computation 16 (10) (2020)
Riccardo Capelli, Wenping Lyu, Viacheslav Bolnykh, Simone Meloni, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Michele Parrinello, Paolo Carloni
Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study. The journal of physical chemistry letters 11 (15) (2020)
Tzu-Sen Su, Felix Thomas Eickemeyer, Michael Allan Hope, Farzaneh Jahanbakhshi, Marko Mladenović, Jun Li, Zhiwen Zhou, Aditya Mishra, Jun-Ho Yum, Dan Ren, Anurag Krishna, Olivier Ouellette, Tzu-Chien Wei, Hua Zhou, Hsin-Hsiang Huang, Mounir Driss Mensi, Kevin Sivula, Shaik M Zakeeruddin, Jovana V Milić, Anders Hagfeldt, Ursula Röthlisberger, Lyndon Emsley, Hong Zhang, Michael Grätzel
Crown Ether Modulation Enables over 23% Efficient Formamidinium-Based Perovskite Solar Cells. Journal of the American Chemical Society 142 (47) (2020)
Anwar Q Alanazi, Dominik Józef Kubicki, Daniel Prochowicz, Essa A Alharbi, Marine E F Bouduban, Farzaneh Jahanbakhshi, Marko Mladenović, Jovana V Milić, Fabrizio Giordano, Dan Ren, Ahmed Y Alyamani, Hamad Albrithen, Abdulrahman Albadri, Mohammad Hayal Alotaibi, Jacques-Edouard Moser, Shaik M Zakeeruddin, Ursula Röthlisberger, Lyndon Emsley, Michael Grätzel
Atomic-Level Microstructure of Efficient Formamidinium-Based Perovskite Solar Cells Stabilized by 5-Ammonium Valeric Acid Iodide Revealed by Multinuclear and Two-Dimensional Solid-State NMR. Journal of the American Chemical Society 141 (44) (2019)
Siri Camee van Keulen, Daniele Narzi, Ursula Röthlisberger
Association of Both Inhibitory and Stimulatory Gα Subunits Implies Adenylyl Cyclase 5 Deactivation. Biochemistry 58 (42) (2019)
Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Emiliano Ippoliti, Martin Peter Bircher, Paolo Carloni, Ursula Röthlisberger
MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry. Journal of chemical theory and computation 15 (6) (2019)
Polydefkis Diamantis, Ivano Tavernelli, Ursula Röthlisberger
Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair. Journal of chemical theory and computation 15 (3) (2019)
Negar Ashari-Astani, Farzaneh Jahanbakhshi, Marko Mladenović, Anwar Q M Alanazi, Iman Ahmadabadi, Mohammad Reza Ejtehadi, M Ibrahim Dar, Michael Grätzel, Ursula Röthlisberger
Ruddlesden-Popper Phases of Methylammonium-Based Two-Dimensional Perovskites with 5-Ammonium Valeric Acid AVA2MA n-1Pb nI3 n+1 with n = 1, 2, and 3. The journal of physical chemistry letters 10 (13) (2019)
Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin Peter Bircher, Emiliano Ippoliti, Paolo Carloni, Ursula Röthlisberger
Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC. Journal of chemical theory and computation 15 (10) (2019)
Elisa Liberatore, Rocco Meli, Ursula Röthlisberger
A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations. Journal of chemical theory and computation 14 (6) (2018)
Martin Peter Bircher, Ursula Röthlisberger
Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases. Journal of chemical theory and computation 14 (6) (2018)
Martin Peter Bircher, Pablo López-Tarifa, Ursula Röthlisberger
Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians. Journal of chemical theory and computation 15 (1) (2018)
Martin Peter Bircher, Ursula Röthlisberger
Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations. The journal of physical chemistry letters 9 (14) (2018)
Valeriu Scutelnic, Marta A S Perez, Mateusz Marianski, Stephan Warnke, Aurelien Gregor, Ursula Röthlisberger, Michael T Bowers, Carsten Baldauf, Gert von Helden, Thomas R Rizzo, Jongcheol Seo
The Structure of the Protonated Serine Octamer. Journal of the American Chemical Society 140 (24) (2018)
M Ibrahim Dar, Gwénolé Jacopin, Simone Meloni, Alessandro Mattoni, Neha Arora, Ariadni Boziki, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Michael Grätzel
Origin of unusual bandgap shift and dual emission in organic-inorganic lead halide perovskites. Science advances 2 (10) (2016)
Zhujun Ma, Giulia Palermo, Zenita Adhireksan, Benjamin S Murray, Thibaud von Erlach, Paul J Dyson, Ursula Röthlisberger, Curtis A Davey
An Organometallic Compound which Exhibits a DNA Topology-Dependent One-Stranded Intercalation Mode. Angewandte Chemie (International ed. in English) 55 (26) (2016)