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2016
Mark Revised atomistic models of the crystal structure of C-S-H with high C/S ratio
Kovačević, Goran ; Nicoleau, Luc ; Nonat, André and Veryazov, Valera ^LU (2016) In Zeitschrift fur Physikalische Chemie 230(9). p.1411-1424
- Contribution to journal › Article
Mark Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
Misini Ignjatović, Majda ; Caldararu, Octav ^LU ; Dong, Geng ^LU ; Muñoz-Gutierrez, Camila ; Adasme-Carreño, Francisco and Ryde, Ulf ^LU (2016) In Journal of Computer-Aided Molecular Design 30(9). p.707-730
- Contribution to journal › Article
Mark Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?
Fouda, Adam and Ryde, Ulf ^LU (2016) In Journal of Chemical Theory and Computation 12(11). p.5667-5679
- Contribution to journal › Article
Mark Molecular and Interfacial Calculations of Iron(II) Light Harvesters
Fredin, Lisa A. ^LU ; Wärnmark, Kenneth ^LU ; Sundström, Villy ^LU and Persson, Petter ^LU (2016) In ChemSusChem 9(7). p.667-675
- Contribution to journal › Article
Mark QM/MM Calculations on Proteins
Ryde, U. ^LU (2016) In Methods in Enzymology 577. p.119-158
- Contribution to journal › Article
Mark Optimal Displacement Parameters in Monte Carlo Simulations
Hebbeker, Pascal ; Linse, Per ^LU and Schneider, Stefanie ^LU (2016) In Journal of Chemical Theory and Computation 12(4). p.1459-1465
- Contribution to journal › Article
Mark Chemical consequences of pyrazole orientation in Ru^II complexes of unsymmetric quinoline-pyrazole ligands
Hedberg Wallenstein, Joachim ; Fredin, Lisa A. ^LU ; Jarenmark, Martin ^LU ; Abrahamsson, Maria and Persson, Petter ^LU (2016) In Dalton Transactions 45(29). p.11723-11732
- Contribution to journal › Article
Mark Theoretical and Experimental Studies of Polymer Adsorption and Polymer Mediated Interactions
Xie, Fei ^LU (2016)
- Thesis › Doctoral thesis (compilation)
Mark Computational Studies of Molybdenum and Tungsten Enzymes
Ryde, Ulf ^LU ; Dong, Geng ^LU ; Li, Jilai ^LU ; Feldt, Milica and Mata, Ricardo A (2016) In RSC Metallobiology 2017-January(7). p.275-321
- Chapter in Book/Report/Conference proceeding › Book chapter
Mark Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. the Model
Öhrn, Anders ^LU ; Hermida-Ramon, Jose M. ^LU and Karlström, Gunnar ^LU (2016) In Journal of Chemical Theory and Computation 12(5). p.2298-2311
- Contribution to journal › Article

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