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2024
H₂ formation from the E₂–E₄ states of nitrogenase Jiang, Hao ^LU and Ryde, Ulf ^LU (2024) In Physical Chemistry Chemical Physics 26(2). p.1364-1375
- Contribution to journal › Article
Side-group switching between metal-to-ligand charge-transfer and metal-centered excited state properties in iron(II) N-heterocyclic carbene complexes Lindh, Linnea ^LU ; Rosemann, Nils W. ^LU ; Losada, Iria Bolaño ^LU ; Persson, Samuel ^LU ; Goriya, Yogesh ^LU ; Fan, Hao ^LU ; Gordivska, Olga ^LU ; Wärnmark, Kenneth ^LU ; Uhlig, Jens ^LU and Chábera, Pavel ^LU , et al. (2024) In Coordination Chemistry Reviews 506.
- Contribution to journal › Scientific review
A multi-scale numerical approach to study monoclonal antibodies in solution Polimeni, Marco ^LU ; Zaccarelli, Emanuela ; Gulotta, Alessandro ^LU ; Lund, Mikael ^LU ; Stradner, Anna ^LU and Schurtenberger, Peter ^LU (2024) In APL Bioengineering 8(1).
- Contribution to journal › Article
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)₄H]⁻ Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods Vysotskiy, Victor P. ^LU ; Filippi, Claudia and Ryde, Ulf ^LU (2024) In Journal of Physical Chemistry A 128(7). p.1358-1374
- Contribution to journal › Article
Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations Kocherbitov, Vitaly ^LU ; Music, Denis and Veryazov, Valera ^LU (2024) In Journal of Chemical Physics 160(8).
- Contribution to journal › Article
Modeling Photofunctional Transition Metal Complexes Bolano Losada, Iria ^LU (2024)
- Thesis › Doctoral thesis (compilation)
How Rigidity and Conjugation of Bidentate Ligands Affect the Geometry and Photophysics of Iron N-Heterocyclic Complexes : A Comparative Study Prakash, Om ^LU ; Chábera, Pavel ^LU ; Kaul, Nidhi ; Hlynsson, Valtýr F. ^LU ; Rosemann, Nils W. ^LU ; Losada, Iria Bolaño ^LU ; Hoang Hai, Yen Tran ^LU ; Huang, Ping ; Bendix, Jesper and Ericsson, Tore , et al. (2024) In Inorganic Chemistry 63(10). p.4461-4473
- Contribution to journal › Article
Tailoring the Photophysical Properties of a Homoleptic Iron(II) Tetra N-Heterocyclic Carbene Complex by Attaching an Imidazolium Group to the (C^∧N^∧C) Pincer Ligand─A Comparative Study Prakash, Om ^LU ; Lindh, Linnea ^LU ; Gupta, Arvind Kumar ^LU ; Hoang Hai, Yen Tran ^LU ; Kaul, Nidhi ; Chábera, Pavel ^LU ; Lindgren, Fredrik ; Ericsson, Tore ; Häggström, Lennart and Strand, Daniel ^LU , et al. (2024) In Inorganic Chemistry 63(6). p.2909-2918
- Contribution to journal › Article
Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles Tesei, Giulio ^LU ; Hsiao, Ya Wen ; Dabkowska, Aleksandra ; Grõnberg, Gunnar ; Arteta, Marianna Yanez ; Ulkoski, David ; Bray, David J. ; Trulsson, Martin ^LU ; Ulander, Johan and Lund, Mikael ^LU , et al. (2024) In Proceedings of the National Academy of Sciences of the United States of America 121(2).
- Contribution to journal › Article
Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance Wang, Meiting ^LU ; Mei, Ye and Ryde, Ulf ^LU (2024) In Chemical Science
- Contribution to journal › Article
Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale Scott, Mikael ^LU ; Rodrigues, Gabriel L.S. ^LU ; Li, Xin and Delcey, Mickael G. ^LU (2024) In Journal of Chemical Theory and Computation 20(6).
- Contribution to journal › Article
Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation Bakker, Michael J. ^LU ; Sørensen, Henrik V. ^LU and Skepö, Marie ^LU (2024) In Journal of Chemical Theory and Computation 20(3). p.1423-1433
- Contribution to journal › Article
A comprehensive exploration of structural and electronic properties of molybdenum clusters Wei, Yao ; Veryazov, Valera ^LU and Kantorovich, Lev (2024) In APL Materials 12(3).
- Contribution to journal › Article
Interplay of halogen bonding and solvation in protein-ligand binding Verteramo, Maria Luisa ^LU ; Ignjatović, Majda Misini ; Kumar, Rohit ^LU ; Wernersson, Sven ^LU ; Ekberg, Vilhelm ^LU ; Wallerstein, Johan ^LU ; Carlström, Göran ^LU ; Chadimová, Veronika ; Leffler, Hakon ^LU and Zetterberg, Fredrik , et al. (2024) In iScience 27(4).
- Contribution to journal › Article
QM/MM study of the catalytic reaction of aphid myrosinase Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2024) In International Journal of Biological Macromolecules 262.
- Contribution to journal › Article

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