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2017
Mark Relativistic Polarizable Embedding
Hedegård, Erik Donovan ^LU ; Bast, Radovan ; Kongsted, Jacob ^LU ; Olsen, Jógvan Magnus Haugaard and Jensen, Hans Jørgen Aagaard (2017) In Journal of Chemical Theory and Computation 13(6). p.2870-2880
- Contribution to journal › Article
Mark How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging
Ryde, Ulf ^LU (2017) In Journal of Chemical Theory and Computation 13(11). p.5745-5752
- Contribution to journal › Article
Mark Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
Olsson, Martin A. ^LU and Ryde, Ulf ^LU (2017) In Journal of Chemical Theory and Computation 13(5). p.2245-2253
- Contribution to journal › Article
2016
Mark Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
Vancoillie, Steven ^LU ; Malmqvist, Per-Åke ^LU and Veryazov, Valera ^LU (2016) In Journal of Chemical Theory and Computation 12(4). p.1647-1655
- Contribution to journal › Article
Mark Molecular Dynamics Simulations of Intrinsically Disordered Proteins: On the Accuracy of the TIP4P‐D Water Model and the Representativeness of Protein Disorder Models
Henriques, Joao ^LU and Skepö, Marie ^LU (2016) In Journal of Chemical Theory and Computation 12(7). p.3407-3415
- 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 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
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
2015
Mark Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol
Sun, Delin ; Forsman, Jan ^LU and Woodward, Clifford E. (2015) In Journal of Chemical Theory and Computation 11(4). p.1775-1791
- Contribution to journal › Article
Mark Molecular Dynamics Simulations and Neutron Reflectivity as an Effective Approach To Characterize Biological Membranes and Related Macromolecular Assemblies
Darre, L. ; Iglesias-Fernandez, J. ; Kohlmeyer, A. ; Wacklin, Hanna ^LU and Domene, C. (2015) In Journal of Chemical Theory and Computation 11(10). p.4875-4884
- Contribution to journal › Article

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