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2022
Mark Structure of an Ultrathin Oxide on Pt₃Sn(111) Solved by Machine Learning Enhanced Global Optimization**
Merte, Lindsay R. ^LU ; Bisbo, Malthe Kjær ; Sokolović, Igor ; Setvín, Martin ; Hagman, Benjamin ^LU ; Shipilin, Mikhail ^LU ; Schmid, Michael ; Diebold, Ulrike ; Lundgren, Edvin ^LU and Hammer, Bjørk (2022) In Angewandte Chemie - International Edition 61(25).
- Contribution to journal › Article
2017
Mark Csp³−H Activation without Chelation Assistance in an Iridium Pincer Complex Forming Cyclometallated Products
Ahlstrand, David A. ; Polukeev, Alexey V. ^LU ; Marcos, Rocío ; Ahlquist, Mårten S G and Wendt, Ola F. ^LU (2017) In Chemistry - A European Journal 23(8). p.1748-1751
- Contribution to journal › Article
2016
Mark Solvent-Dependent Structure of Iridium Dihydride Complexes: Different Geometries at Low and High Dielectricity of the Medium.
Polukeev, Alexey ^LU ; Marcos, Rocío ; Ahlquist, Mårten S G and Wendt, Ola ^LU (2016) In Chemistry - A European Journal 22(12). p.4078-4086
- Contribution to journal › Article
Mark TiO_x thin films grown on Pd(100) and Pd(111) by chemical vapor deposition
Farstad, M. H. ; Ragazzon, D. ; Grönbeck, H. ; Strømsheim, M. D. ; Stavrakas, C. ; Gustafson, Johan ^LU ; Sandell, A. and Borg, A. (2016) In Surface Science 649. p.80-89
- Contribution to journal › Article
2015
Mark A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W
Li, Jilai ; Andrejic, Milica ; Mata, Ricardo A. and Ryde, Ulf ^LU (2015) In European Journal of Inorganic Chemistry p.3580-3589
- Contribution to journal › Article
2014
Mark Structure of Superheavy Nuclei Along Decay Chains of Element 115
Shi, Yue ; Ward, Daniel ^LU ; Carlsson, Gillis ^LU ; Dobaczewski, J. ; Nazarewicz, W. ; Ragnarsson, Ingemar ^LU and Rudolph, Dirk ^LU (2014) In Physical Review C (Nuclear Physics) 90(1).
- Contribution to journal › Article
2013
Mark Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
Li, Xichen ; Sproviero, Eduardo M. ; Ryde, Ulf ^LU ; Batista, Victor S. and Chen, Guangju (2013) In International Journal of Quantum Chemistry 113(4). p.474-478
- Contribution to journal › Article
2011
Mark Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases
Greco, Claudio ; Bruschi, Maurizio ; Fantucci, Piercarlo ; Ryde, Ulf ^LU and De Gioia, Luca (2011) In Chemistry: A European Journal 17(6). p.1954-1965
- Contribution to journal › Article
Mark Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.
Greco, Claudio ; Bruschi, Maurizio ; Fantucci, Piercarlo ; Ryde, Ulf ^LU and De Gioia, Luca (2011) In ChemPhysChem 12(17). p.3376-3382
- Contribution to journal › Article
Mark Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings
Greco, Claudio ; Silakov, Alexey ; Bruschi, Maurizio ; Ryde, Ulf ^LU ; De Gioia, Luca and Lubitz, Wolfgang (2011) In European Journal of Inorganic Chemistry p.1043-1049
- Contribution to journal › Article

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