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U

Ursula Röthlisberger

ecole polytechnique fédérale de lausanne

81H指数
564论文数
3.2W被引数
收录论文 172
发表时间
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Modeling chemical reactivity in complex systems: Insights from hybrid QM/MM MD simulations复杂体系中化学活性的建模：来自混合QM/MM MD模拟的见解
errJournal of Catalysis
IF6.5
err2025-11-05
err0
PREAI
errAndrea Levy; Vladislav Slama; Salomé Guilbert; Andrej Antalík; Sophia K. Johnson; Guido Frisari; Ursula Rothlisberger
err分享
err收藏
Electroactive naphthalimide and naphthalenediimide interlayers for inverted perovskite solar cells电活性萘二甲酰亚胺和萘二酰亚胺中间层用于反向钙钛矿太阳能电池
errJ. Mater. Chem. C
IF0
err2025-09-30
err0
errOAAI
errKonstantina-Kalliopi Armadorou †; Ghewa AlSabeh †; Andrea Vezzosi †; Murad Najafov; Pietro Nasturzio; Paul Zimmermann; Alexander Hinderhofer; Jinhyun Kim; Likai Zheng; Tiziano Agostino Caldara; Virginia Carnevali; Vladislav Slama; Nikolaos Lempesis; Frank Schreiber; Shaik M. Zakeeruddin; Ursula Rothlisberger; Lukas Pfeifer; Felix T. Eickemeyer; Jovana V. Milić; Michael Grätzel
err分享
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Nanoscale size effects in α-FAPbI3 evinced by large-scale ab initio simulationsα-FAPbI3中纳米尺寸效应的大规模从头算模拟揭示
errNature Communications
IF15.7
err2025-07-24
err0
errOAAI
errVirginia Carnevali; Lorenzo Agosta; Vladislav Slama; Nikolaos Lempesis; Andrea Vezzosi; Ursula Rothlisberger
err分享
err收藏
A chemically bonded monolayer interface enables enhanced thermal stability and efficiency in Pb-Sn perovskite solar cells化学键合的单层界面能够提升Pb-Sn钙钛矿太阳能电池的热稳定性与效率。
errJoule
IF35.4
err2025-07-15
err0
PREAI
errAbdulaziz S.R. Bati; Cheng Liu; Isaiah W. Gilley; Charles B. Musgrave; Aidan Maxwell; Julian A. Steele; Yi Yang; Hao Chen; Haoyue Wan; Jian Xu; Eduardo Solano; Rui Zhang; Chuying Huang; Benjamin Rehl; Nikolaos Lempesis; Virginia Carnevali; Andrea Vezzosi; Lewei Zeng; Luke Grater; Muzhi Li; Nicholas Rolston; Deokjae Choi; Vladislav Sláma; Ursula Rothlisberger; Lianzhou Wang; William A. Goddard; Mercouri G. Kanatzidis; Bin Chen; Osman M. Bakr; Edward H. Sargent
err分享
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On the Accessibility of Higher-n Phases in Formamidinium-Based Ruddlesden-Popper and Dion–Jacobson Layered Hybrid Perovskites关于更高阶相在甲酰胺基铯基Ruddlesden-Popper和Dion–Jacobson层状杂化钙钛矿中的可及性
errAdvanced Electronic Materials
IF5.3
err2025-07-03
err0
errOAAI
errGhewa AlSabeh; Vladislav Slama; Masaud Almalki; Lena Merten; Paul Zimmermann; Alexander Hinderhofer; Pascal Alexander Schouwink; Virginia Carnevali; Nikolaos Lempesis; Lorenzo Agosta; Frank Schreiber; Ursula Rothlisberger; Michael Grätzel; Jovana V. Milić
err分享
err收藏
OpenMM–MiMiC Interface for Efficient and Flexible Multiscale SimulationsOpenMM–MiMiC 接口用于高效灵活的多尺度模拟
errJournal of Chemical Information and Modeling
IF5.3
err2025-06-23
err0
errOAAI
errAndrea Levy; Andrej Antalík; Jógvan Magnus Haugaard Olsen; Ursula Rothlisberger
err分享
err收藏
Silver Bismuth Iodides for Photovoltaic Applications: Insights from Ab Initio Calculations and Experimental Analysis银铋碘化物在光伏应用中的研究：第一性原理计算与实验分析的见解
errACS APPLIED ENERGY MATERIALS
IF5.5
err2025-05-19
err0
PREAI
errMladenovic, M; Jahanbakhshi, F; Im, JH; Milic, JV; Dar, MI; Luo, JS; Zakeeruddin, SM; Grätzel, M; Rothlisberger, U
err分享
err收藏
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More将拼图碎片拼合或重塑MiMiC以进行多尺度模拟，使用CP2K和更多工具
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-05-06
err0
PREAI
errAntalik, Andrej; Levy, Andrea; Johnson, Sophia K.; Olsen, Jogvan MagnusHaugaard; Rothlisberger, Ursula
err分享
err收藏
Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI3
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2025-01-30
err0
errOAAI
errVona, Cecilia; Dankl, Mathias; Boziki, Ariadni; Bircher, Martin P.; Rothlisberger, Ursula
err分享
err收藏
MiMiC: A high-performance framework for multiscale molecular dynamics simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-07-11
err1
errOAAI
errAntalik, Andrej; Levy, Andrea; Kvedaraviciute, Sonata; Johnson, Sophia K.; Carrasco-Busturia, David; Raghavan, Bharath; Mouvet, Francois; Acocella, Angela; Das, Sambit; Gavini, Vikram; Mandelli, Davide; Ippoliti, Emiliano; Meloni, Simone; Carloni, Paolo; Rothlisberger, Ursula; Olsen, Jogvan Magnus Haugaard
err分享
err收藏
From Chalcogen Bonding to S-π Interactions in Hybrid Perovskite Photovoltaics
errADVANCED SCIENCE
IF14.1
err2024-07-03
err0
errOAAI
errLuo, Weifan; Kim, Sunju; Lempesis, Nikolaos; Merten, Lena; Kneschaurek, Ekaterina; Dankl, Mathias; Carnevali, Virginia; Agosta, Lorenzo; Slama, Vladislav; Vanorman, Zachary; Siczek, Milosz; Bury, Wojciech; Gallant, Benjamin; Kubicki, Dominik J.; Zalibera, Michal; Piveteau, Laura; Deconinck, Marielle; Guerrero-Leon, L. Andres; Frei, Aaron T.; Gaina, Patricia A.; Carteau, Eva; Zimmermann, Paul; Hinderhofer, Alexander; Schreiber, Frank; Moser, Jacques-E.; Vaynzof, Yana; Feldmann, Sascha; Seo, Ji-Youn; Rothlisberger, Ursula; Milic, Jovana V.
err分享
err收藏
Carbazole Treated Waterproof Perovskite Films with Improved Solar Cell Performance具有改善的太阳能电池性能的咔唑处理的防水钙钛矿薄膜
errADVANCED ENERGY MATERIALS
IF26
err2024-06-18
err4
errOAAI
errJeong, Jaeki; Chawanpunyawat, Thanyarat; Kim, Minjin; Slama, Vladislav; Lempesis, Nikolaos; Agosta, Lorenzo; Carnevali, Virginia; Zhang, Qihao; Eickemeyer, Felix T.; Pfeifer, Lukas; Kim, Yeonju; Song, Ji Won; Lu, Haizhou; Almalki, Masaud; Mo, Sung-In; Zakeerudin, Shaik Mohammed; Rothlisberger, Ursula; Kim, Dong Suk; Dyson, Paul J.; Gratzel, Michael
err分享
err收藏
Multiscale biomolecular simulations in the exascale era
errCURRENT OPINION IN STRUCTURAL BIOLOGY
IF7
err2024-06-01
err3
errOAAI
errCarrasco-Busturia, David; Ippoliti, Emiliano; Meloni, Simone; Rothlisberger, Ursula; Olsen, Jogvan Magnus Haugaard
err分享
err收藏
Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder
errCHEMICAL SCIENCE
IF7.4
err2024-01-01
err2
errOAAI
errVillard, Justin; Bircher, Martin P.; Rothlisberger, Ursula
err分享
err收藏
Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-12-04
err2
errOAAI
errVillard, Justin; Bircher, Martin P.; Rothlisberger, Ursula
err分享
err收藏
Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-11-14
err3
errOAAI
errKilic, Murat; Diamantis, Polydefkis; Johnson, Sophia K.; Toth, Oliver; Rothlisberger, Ursula
err分享
err收藏
Mitigating the Heterointerface Driven Instability in Perovskite Photovoltaics减轻钙钛矿光伏电池中异质界面驱动的不稳定性
errACS ENERGY LETTERS
IF18.2
err2023-08-01
err8
PREAI
errKrishna, Anurag; Skorjanc, Viktor; Dankl, Mathias; Hieulle, Jeremy; Phirke, Himanshu; Singh, Ajay; Alharbi, Essa A.; Zhang, Hong; Eickemeyer, Felix; Zakeeruddin, Shaik M.; Reddy, G. N. Manjunatha; Redinger, Alex; Rothlisberger, Ursula; Gratzel, Michael; Hagfeldt, Anders
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err收藏
Metal3D: a general deep learning framework for accurate metal ion location prediction in proteins
errNATURE COMMUNICATIONS
IF15.7
err2023-05-11
err13
errOAAI
errDurr, Simon L.; Levy, Andrea; Rothlisberger, Ursula
err分享
err收藏
Control of excited state charge transfer dynamics of DMABN in deep eutectic solvent: Involvement of the partially twisted intermediate state
errJOURNAL OF MOLECULAR LIQUIDS
IF5.2
err2023-05-01
err2
errOAAI
errDas, Anuradha; Bhattacharyya, Swarnendu; Rohwer, Egmont J.; Gazzetto, Michela; Cannizzo, Andrea; Rothlisberger, Ursula; Feurer, Thomas
err分享
err收藏
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-02-22
err4
errOAAI
errRaghavan, Bharath; Schackert, Florian K.; Levy, Andrea; Johnson, Sophia K.; Ippoliti, Emiliano; Mandelli, Davide; Olsen, Jogvan Magnus Haugaard; Rothlisberger, Ursula; Carloni, Paolo
err分享
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研究方向

暂无研究方向
合作学者
合作期刊
M
Michaël Grätzel
H 指数: 281 · 论文数: 2.8K
M
Mercouri G. Kanatzidis
H 指数: 199 · 论文数: 2.8K
R
Richard H. Friend
H 指数: 195 · 论文数: 1.5K
M
Mohammad Khaja Nazeeruddin
H 指数: 183 · 论文数: 1.2K
A
Anders Hagfeldt
H 指数: 170 · 论文数: 835
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