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2016
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 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 Theoretical and Experimental Studies of Polymer Adsorption and Polymer Mediated Interactions
Xie, Fei ^LU (2016)
- Thesis › Doctoral thesis (compilation)
Mark High-Performance Hole Transport and Quasi-Balanced Ambipolar OFETs Based on D–A–A Thieno-benzo-isoindigo Polymers
James, David Ian ; Wang, Suhao ; Ma, Wei ; Hedström, Svante ^LU ; Meng, Xiangyi ; Persson, Petter ^LU ; Fabiano, Simone ; Crispin, Xavier ; Andersson, Mats R. and Berggren, Magnus , et al. (2016) In Advanced Electronic Materials 2(4).
- Contribution to journal › Article
Mark Trap States and Their Dynamics in Organometal Halide Perovskite Nanoparticles and Bulk Crystals
Zheng, Kaibo ^LU ; Žídek, Karel ^LU ; Abdellah, Mohamed ^LU ; Messing, Maria E. ^LU ; Al-Marri, Mohammed J. and Pullerits, Tõnu ^LU (2016) In Journal of Physical Chemistry C 120(5). p.3077-3084
- Contribution to journal › Article
Mark Multiconfigurational Quantum Chemistry
Roos, Björn O. ^LU ; Lindh, Roland ^LU ; Malmqvist, Perske ^LU ; Veryazov, Valera ^LU and Widmark, Per Olof ^LU (2016)
- Book/Report › Book
Mark Classical Density Functional Theory of Polymer Fluids.
Forsman, Jan ^LU and Woodward, Clifford (2016) 1.
- Chapter in Book/Report/Conference proceeding › Book chapter
2015
Mark The mechanism of cellulose solubilization by urea studied by molecular simulation
Wernersson, Erik ^LU ; Stenqvist, Björn ^LU and Lund, Mikael ^LU (2015) In Cellulose 22(2). p.991-1001
- Contribution to journal › Article
Mark Self-Probing Spectroscopy of the SF6 Molecule: A Study of the Spectral Amplitude and Phase of the High Harmonic Emission
Manschwetus, Bastian ^LU ; Lin, Nan ; Rothhardt, Jan ; Guichard, Roland ; Auguste, Thierry ; Camper, Antoine ; Breger, Pierre ; Caillat, Jeremie ; Geleoc, Marie and Ruchon, Thierry , et al. (2015) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 119(23). p.6111-6122
- Contribution to journal › Article
Mark Atomistic modeling of crystal structure of Ca1.67SiHx
Kovacevic, Goran ^LU ; Persson, Björn ^LU ; Nicoleau, Luc ; Nonat, Andre and Veryazov, Valera ^LU (2015) In Cement and Concrete Research 67. p.197-203
- Contribution to journal › Article

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