Physical and theoretical chemistry

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2023
Mark Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2023) In Scientific Reports 13(1).
- Contribution to journal › Article
Mark Synthesis of phosphine derivatives of [Fe₂(CO)₆(μ-sdt)] (sdt = SCH₂SCH₂S) and investigation of their proton reduction capabilities
Hizbullah, Lintang ^LU ; Rahaman, Ahibur ^LU ; Safavi, Seyedeh ; Haukka, Matti ; Tocher, Derek A. ; Lisensky, George C. ^LU and Nordlander, Ebbe ^LU (2023) In Journal of Inorganic Biochemistry 246.
- Contribution to journal › Article
Mark Developing novel diffusion MRI methods for comprehensive analysis of restricted and anisotropic self-diffusion system
Jiang, Hong ^LU (2023)
- Thesis › Doctoral thesis (compilation)
Mark Fluorescence-Based Measurements of Two-Dimensional Affinity in Membrane Interfaces
Dam, Tommy ^LU ; Chouliara, Manto ^LU and Jönsson, Peter ^LU (2023) In Methods in Molecular Biology 2654. p.25-40
- Chapter in Book/Report/Conference proceeding › Book chapter
Mark Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
De Gracia Triviño, Juan Angel ; Delcey, Mickael G. ^LU and Wendin, Göran (2023) In Journal of Chemical Theory and Computation 19(10). p.2863-2872
- Contribution to journal › Article
Mark Excited-State Dynamics in a DNA-Stabilized Ag₁₆ Cluster with Near-Infrared Emission
Chen, Junsheng ; Kumar, Ajeet ; Cerretani, Cecilia ; Vosch, Tom ; Zigmantas, Donatas ^LU and Thyrhaug, Erling ^LU (2023) In Journal of Physical Chemistry Letters 14(17). p.4078-4083
- Contribution to journal › Article
Mark MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
Delcey, Mickaël G. ^LU (2023) In Wiley Interdisciplinary Reviews: Computational Molecular Science 13(6).
- Contribution to journal › Article
Mark Creation of distinctive Bax-lipid complexes at mitochondrial membrane surfaces drives pore formation to initiate apoptosis
Clifton, Luke A. ; Wacklin-Knecht, Hanna P. ^LU ; Ådén, Jörgen ; Ul Mushtaq, Ameeq ; Sparrman, Tobias and Gröbner, Gerhard (2023) In Science Advances 9(22).
- Contribution to journal › Article
Mark The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, Giovanni ; Aquilante, Francesco ^LU ; Delcey, Mickael ^LU ; De Vico, Luca ^LU ; Guo, Meiyuan ^LU ; Nguyen, Vu ; Veryazov, Valera ^LU ; Zhou, Chen and Lindh, Roland ^LU (2023) In Journal of Chemical Theory and Computation 19(20). p.6933-6991
- Contribution to journal › Article
Mark Diffusive intracellular interactions : On the role of protein net charge and functional adaptation
Vallina Estrada, Eloy ; Zhang, Nannan ; Wennerström, Håkan ^LU ; Danielsson, Jens and Oliveberg, Mikael (2023) In Current Opinion in Structural Biology 81.
- Contribution to journal › Scientific review

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