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2023
Mark Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
Rodrigues, Gabriel L.S. ^LU ; Scott, Mikael ^LU and Delcey, Mickael G. ^LU (2023) In Journal of Physical Chemistry A 127(44). p.9381-9388
- Contribution to journal › Article
Mark Salt Effects on Caffeine across Concentration Regimes
Hervø-Hansen, Stefan ^LU ; Polák, Jakub ^LU ; Tomandlová, Markéta ; Dzubiella, Joachim ; Heyda, Jan and Lund, Mikael ^LU (2023) In Journal of Physical Chemistry B 127(48). p.10253-10265
- Contribution to journal › Article
Mark Multifaceted Deactivation Dynamics of Fe(II) N-Heterocyclic Carbene Photosensitizers
Lindh, Linnea ^LU ; Pascher, Torbjörn ^LU ; Persson, Samuel ^LU ; Goriya, Yogesh ^LU ; Wärnmark, Kenneth ^LU ; Uhlig, Jens ^LU ; Chábera, Pavel ^LU ; Persson, Petter ^LU and Yartsev, Arkady ^LU (2023) In Journal of Physical Chemistry A 127(48). p.10210-10222
- Contribution to journal › Article
Mark Phase transitions of ionic fluids in nanoporous electrodes
Emrani, Ayeh ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2023) In European Physical Journal E 46(10).
- Contribution to journal › Article
2022
Mark Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
Jiang, Hao ^LU and Ryde, Ulf ^LU (2022) In Chemistry - A European Journal 28(14).
- 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 Extending relativistic linear response theory to address solvent effects
Creutzberg, Joel ^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 Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments
Koder Hamid, Mona ^LU ; Månsson, Linda K. ^LU ; Meklesh, Viktoriia ^LU ; Persson, Per ^LU and Skepö, Marie ^LU (2022) In Frontiers in Molecular Biosciences 9.
- Contribution to journal › Article

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