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2022
Mark Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU and Greco, Claudio ^LU (2022) In ChemPhysChem 23(8).
- Contribution to journal › Article
Mark Benchmarking ANO-R basis set for multiconfigurational calculations
Larsson, E D ^LU ; Zobel, J P ^LU and Veryazov, V ^LU (2022) In Electronic Structure 4(1).
- Contribution to journal › Article
Mark Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
Larsson, Ernst D. ^LU and Veryazov, Valera ^LU (2022) In Frontiers in Chemistry 10.
- Contribution to journal › Article
Mark A program system for self-consistent embedded potentials for ionic crystals
Larsson, Ernst D. ^LU ; Krośnicki, Marek and Veryazov, Valera ^LU (2022) In Chemical Physics 562.
- Contribution to journal › Article
Mark Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
Jafari, Sonia ; Tavares Santos, Yakini A. ; Bergmann, Justin ^LU ; Irani, Mehdi ^LU and Ryde, Ulf ^LU (2022) In Inorganic Chemistry 61(16). p.5991-6007
- Contribution to journal › Article
Mark Towards a multiconfigurational description of the electronic structure in solids
Larsson, Ernst Dennis ^LU (2022)
- Thesis › Doctoral thesis (compilation)
Mark QM/MM Study of Partial Dissociation of S2B for the E₂ Intermediate of Nitrogenase
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU and Ryde, Ulf ^LU (2022) In Inorganic Chemistry 61(45). p.18067-18076
- Contribution to journal › Article
Mark Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU ; Cao, Lili ^LU and Ryde, Ulf ^LU (2022) In Angewandte Chemie (International edition) 61(39).
- Contribution to journal › Article
Mark Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
Abrikosov, Alexei I. and Veryazov, Valera ^LU (2022) In Solid State Phenomena 338. p.123-128
- Contribution to journal › Article
Mark Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
Ekberg, Vilhelm ^LU ; L. Samways, Marley ; Misini Ignjatović, Majda ^LU ; W. Essex, Jonathan and Ryde, Ulf ^LU (2022) In ACS Physical Chemistry Au 2(3). p.247-259
- Contribution to journal › Article

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