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Rothlisberger, Ursula
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1

From Chalcogen Bonding to S–π Interactions in Hybrid Perovs..:

Luo, Weifan ; Kim, SunJu ; Lempesis, Nikolaos...
Advanced Science.  , 2024
Link: https://doi.org/10.1002/..
 
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2

Oxidative Defect Detection Within Free and Packed DNA Syste..:

Johnson, Sophia ; Rothlisberger, Ursula
CHIMIA.  78 (2024)  4 - p. 243-250 , 2024
Link: https://doi.org/10.2533/..
 
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3

MiMiC: A high-performance framework for multiscale molecula..:

Antalík, Andrej ; Levy, Andrea ; Kvedaravičiūtė, Sonata...
The Journal of Chemical Physics.  161 (2024)  2 - p. , 2024
Link: https://doi.org/10.1063/..
 
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4

Structure and dynamics of liquid water from ab initio simul..:

Villard, Justin ; Bircher, Martin P. ; Rothlisberger, Ursula
Chemical Science.  15 (2024)  12 - p. 4434-4451 , 2024
Link: https://doi.org/10.1039/..
 
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5

Carbazole Treated Waterproof Perovskite Films with Improved..:

Jeong, Jaeki ; Chawanpunyawat, Thanyarat ; Kim, Minjin...
Advanced Energy Materials.  , 2024
Link: https://doi.org/10.1002/..
 
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6

Multiscale biomolecular simulations in the exascale era:

Carrasco-Busturia, David ; Ippoliti, Emiliano ; Meloni, Simone..
Current Opinion in Structural Biology.  86 (2024)  - p. 102821 , 2024
Link: https://doi.org/10.1016/..
 
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7

Redox-Based Defect Detection in Packed DNA: Insights from H..:

Kılıç, Murat ; Diamantis, Polydefkis ; Johnson, Sophia K...
Journal of Chemical Theory and Computation.  19 (2023)  22 - p. 8434-8445 , 2023
Link: https://doi.org/10.1021/..
 
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8

Mitigating the Heterointerface Driven Instability in Perovs..:

Krishna, Anurag ; Škorjanc, Viktor ; Dankl, Mathias...
ACS Energy Letters.  8 (2023)  8 - p. 3604-3613 , 2023
Link: https://doi.org/10.1021/..
 
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9

Control of excited state charge transfer dynamics of DMABN ..:

Das, Anuradha ; Bhattacharyya, Swarnendu ; Rohwer, Egmont J....
Journal of Molecular Liquids.  377 (2023)  - p. 121551 , 2023
Link: https://doi.org/10.1016/..
 
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10

Low-loss contacts on textured substrates for inverted perov..:

Park, So Min ; Wei, Mingyang ; Lempesis, Nikolaos...
Nature.  624 (2023)  7991 - p. 289-294 , 2023
Link: https://doi.org/10.1038/..
 
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11

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulat..:

Raghavan, Bharath ; Schackert, Florian K. ; Levy, Andrea...
Journal of Chemical Information and Modeling.  63 (2023)  5 - p. 1406-1412 , 2023
Link: https://doi.org/10.1021/..
 
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12

Cover Image, Volume 13, Issue 1:

van Keulen, Siri C. ; Martin, Juliette ; Colizzi, Francesco...
WIREs Computational Molecular Science.  13 (2023)  1 - p. , 2023
Link: https://doi.org/10.1002/..
 
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13

Surrogate Based Genetic Algorithm Method for Efficient Iden..:

Villard, Justin ; Kılıç, Murat ; Rothlisberger, Ursula
Journal of Chemical Theory and Computation.  19 (2023)  3 - p. 1080-1097 , 2023
Link: https://doi.org/10.1021/..
 
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14

Tautomeric mixture coordination enables efficient lead-free..:

Han, Dongyuan ; Wang, Jie ; Agosta, Lorenzo...
Nature.  622 (2023)  7983 - p. 493-498 , 2023
Link: https://doi.org/10.1038/..
 
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15

Plane Waves Versus Correlation-Consistent Basis Sets: A Com..:

Villard, Justin ; Bircher, Martin P. ; Rothlisberger, Ursula
Journal of Chemical Theory and Computation.  19 (2023)  24 - p. 9211-9227 , 2023
Link: https://doi.org/10.1021/..
 
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