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LCBC - Laboratory of Computational Chemistry and Biochemistry

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1.	Redox Properties of Flavin in BLUF and LOV Photoreceptor Proteins from Hybrid QM/MM Molecular Dynamics Simulation Kilic, Murat ; Ensing, Bernd Journal Of Physical Chemistry B, 128 (13), 3069-3080 (2024) 22 March 2024 \| Journal Articles \| Detailed record - Similar records
2.	Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites Dankl, Mathias ; Röthlisberger, Ursula 2024 \| Theses \| Detailed record - Similar records
3.	PDF EPFL_TH9210 Advancing first principle-based molecular dynamics of biological systems with machine learning Mouvet, François Louis ; Röthlisberger, Ursula 2023 \| Theses \| Detailed record - Similar records
4.	Mitigating the Heterointerface Driven Instability in Perovskite Photovoltaics Krishna, Anurag ; Skorjanc, Viktor ; Dankl, Mathias ; Hieulle, Jeremy[...] Acs Energy Letters, 8 (8), 3604-3613 (2023) 01 August 2023 \| Journal Articles \| Detailed record - Similar records
5.	PDF EPFL_TH9329 Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches Villard, Justin ; Röthlisberger, Ursula 2023 \| Theses \| Detailed record - Similar records
6.	Control of excited state charge transfer dynamics of DMABN in deep eutectic solvent: Involvement of the partially twisted intermediate state Das, Anuradha ; Bhattacharyya, Swarnendu ; Rohwer, Egmont J. ; Gazzetto, Michela[...] Journal Of Molecular Liquids, 377, 121551 (2023) 07 March 2023 \| Journal Articles \| Detailed record - Similar records
7.	MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations Raghavan, Bharath ; Schackert, Florian K. ; Levy, Andrea ; Johnson, Sophia K.[...] Journal Of Chemical Information And Modeling, 63 (5), 1406-1412 (2023) 13 March 2023 \| Journal Articles \| Detailed record - Similar records
8.	PDF Computational Studies for the Design of Metalloenzyme Mimics Frisari, Guido ; Röthlisberger, Ursula 2023 \| Theses \| Detailed record - Similar records
9.	Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures Villard, Justin ; Kilic, Murat ; Rothlisberger, Ursula Journal Of Chemical Theory And Computation, 19 (3), 1080-1097 (2023) 14 February 2023 \| Journal Articles \| Detailed record - Similar records
10.	Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI3 Mishra, Aditya ; Kubicki, Dominik J. ; Boziki, Ariadni ; Chavan, Rohit D.[...] Acs Energy Letters, 7 (8), 2745-2752 (2022) 12 August 2022 \| Journal Articles \| Detailed record - Similar records

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