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2018
Mark Multiconfigurational short-range density-functional theory for open-shell systems
Hedegård, Erik Donovan ^LU ; Toulouse, Julien and Jensen, Hans Jørgen Aagaard (2018) In Journal of Chemical Physics 148(21).
- Contribution to journal › Article
Mark Influence of Quantum Interference on the Thermoelectric Properties of Molecular Junctions
Miao, Ruijiao ; Xu, Hailiang ^LU ; Skripnik, Maxim ; Cui, Longji ; Wang, Kun ^LU ; Pedersen, Kim G.L. ; Leijnse, Martin ^LU ; Pauly, Fabian ; Wärnmark, Kenneth ^LU and Meyhofer, Edgar , et al. (2018) In Nano Letters 18(9). p.5666-5672
- Contribution to journal › Article
Mark Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
Wang, Meiting ; Mei, Ye and Ryde, Ulf ^LU (2018) In Journal of Chemical Theory and Computation 14. p.6613-6613
- Contribution to journal › Article
Mark Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
Cao, Lili ^LU and Ryde, Ulf ^LU (2018) In International Journal of Quantum Chemistry 118. p.1-1
- Contribution to journal › Article
Mark Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
Ryde, Ulf ^LU ; Olsson, Martin ^LU and Steinmann, Casper (2018) In Journal of Chemical Theory and Computation 14. p.3228-3228
- Contribution to journal › Article
Mark Quantum Crystallography: Current Developments and Future Perspectives
Genoni, Alessandro ; Bučinský, Lukas ; Claiser, Nicolas ; Contreras‐García, Julia ; Dittrich, Birger ; Ryde, Ulf ^LU and Grabowsky, Simon (2018) In Chemistry: A European Journal 24. p.10881-10905
- Contribution to journal › Article
Mark Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
Cao, Lili ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU (2018) In Journal of Chemical Theory and Computation 14(12). p.6653-6678
- Contribution to journal › Article
Mark Effects of Urea and TMAO on Lipid Self-Assembly under Osmotic Stress Conditions
Pham, Dat ^LU ; Wolde-Kidan, Amanuel ; Gupta, Anirudh ; Schlaich, Alexander ; Schneck, Emanuel ; Netz, Roland R. and Sparr, Emma ^LU (2018) In The Journal of Physical Chemistry Part B 122(25). p.6471-6482
- Contribution to journal › Article
Mark Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design
Manzoni, Francesco ^LU ; Wallerstein, Johan ^LU ; Schrader, Tobias E ; Ostermann, Andreas ; Coates, Leighton ; Akke, Mikael ^LU ; Blakeley, Matthew P ; Oksanen, Esko ^LU and Logan, Derek T ^LU (2018) In Journal of Medicinal Chemistry 61(10). p.4412-4420
- Contribution to journal › Article
Mark On the difference between additive and subtractive QM/MM calculations
Cao, Lili ^LU and Ryde, Ulf ^LU (2018) In Frontiers in Chemistry 6(APR).
- Contribution to journal › Article

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