Computational Chemistry

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2022
Mark Modeling of inorganic ions in aqueous solution
Aspelin, Vidar ^LU (2022)
- Thesis › Doctoral thesis (compilation)
Mark Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
Aspelin, Vidar ^LU ; Lidskog, Anna ^LU ; Solano Arribas, Carlos ; Hervø-Hansen, Stefan ^LU ; Stenqvist, Björn ^LU ; Chudoba, Richard ^LU ; Wärnmark, Kenneth ^LU and Lund, Mikael ^LU (2022) In Journal of the American Chemical Society 144(7). p.2921-2932
- Contribution to journal › Article
Mark Electro-mechanically switchable hydrocarbons based on [8]annulenes
Tasić, Magdalena ^LU ; Ivković, Jakov ^LU ; Carlström, Göran ^LU ; Melcher, Michaela ^LU ; Bollella, Paolo ; Bendix, Jesper ; Gorton, Lo ^LU ; Persson, Petter ^LU ; Uhlig, Jens ^LU and Strand, Daniel ^LU (2022) In Nature Communications 13(1).
- Contribution to journal › Article
Mark Combining crystallography with quantum mechanics
Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2022) In Current Opinion in Structural Biology 72. p.18-26
- Contribution to journal › Scientific review
Mark Conformation- and phosphorylation-dependent electron tunnelling across self-assembled monolayers of tau peptides
Ashkarran, Ali Akbar ; Hosseini, Atiyeh ^LU ; Loloee, Reza ; Perry, George ; Lee, Ki Bum ; Lund, Mikael ^LU ; Ejtehadi, Mohammad Reza and Mahmoudi, Morteza (2022) In Journal of Colloid and Interface Science 606. p.2038-2050
- 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 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
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

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