Computational Chemistry

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2018
Mark Strong-coupling theory of counterions between symmetrically charged walls : From crystal to fluid phases
Šamaj, Ladislav ; Trulsson, Martin ^LU and Trizac, Emmanuel (2018) In Soft Matter 14(20). p.4040-4052
- Contribution to journal › Article
Mark A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations
Alavi, Fatemeh Sadat ; Gheidi, Mahin ; Zahedi, Mansour ; Safari, Nasser and Ryde, Ulf ^LU (2018) In Dalton Transactions 47(25). p.8283-8291
- Contribution to journal › Article
Mark Rheology and shear jamming of frictional ellipses
Trulsson, Martin ^LU (2018) In Journal of Fluid Mechanics 849. p.718-740
- Contribution to journal › Article
Mark Specific Cation Effects on SCN^– in Bulk Solution and at the Air−Water Interface
Tesei, Giulio ^LU ; Aspelin, Vidar ^LU and Lund, Mikael ^LU (2018) In The Journal of Physical Chemistry Part B 122(19). p.5094-5105
- Contribution to journal › Article
Mark Micropatterned Carbon-on-Quartz Electrode Chips for Photocurrent Generation from Thylakoid Membranes
Bunea, Ada-Ioana ; Heiskanen, Arto ; Pankratova, Galina ^LU ; Tesei, Giulio ^LU ; Lund, Mikael ^LU ; Åkerlund, Hans-Erik ^LU ; Leech, Dónal ; Larsen, Niels Bent ; Keller, Stephan Sylvest and Gorton, Lo ^LU , et al. (2018) In ACS Applied Energy Materials 1(7). p.3313-3322
- Contribution to journal › Article
Mark Small and Large, Charged Molecules in Solution and at Interfaces
Tesei, Giulio ^LU (2018)
- Thesis › Doctoral thesis (compilation)
Mark Osmotic pressure in polyelectrolyte solutions : cell-model and bulk simulations
Ullner, Magnus ^LU ; Qamhieh, Khawla and Cabane, Bernard ^LU (2018) In Soft Matter 14(28). p.5832-5846
- Contribution to journal › Article
Mark Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
Caldararu, Octav ^LU ; Olsson, Martin A. ^LU ; Misini Ignjatović, Majda ^LU ; Wang, Meiting and Ryde, Ulf ^LU (2018) In Journal of Computer-Aided Molecular Design 32(10). p.1027-1046
- Contribution to journal › Article
Mark Reaction mechanism of formate dehydrogenase studied by computational methods
Dong, Geng ^LU and Ryde, Ulf ^LU (2018) In Journal of Biological Inorganic Chemistry 23(8). p.1243-1254
- Contribution to journal › Article
Mark Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
Ugandi, Mihkel ; Fdez. Galván, Ignacio ; Widmark, Per Olof ^LU and Lindh, Roland ^LU (2018) In International Journal of Quantum Chemistry 118(21).
- Contribution to journal › Article

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