Publikationen | AK Kremer

Bereau, T.: Better Together: Lipopeptide Micelle Formation Enhances Antimicrobial Selectivity. Biophysical Journal 109 (4 ), S. 668 - 669 (2015)

Bereau, T.; Andrienko, D.; von Lilienfeld, O. A.: Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules. Journal of Chemical Theory and Computation 11 (7), S. 3225 - 3233 (2015)

Bereau, T.; Bennett, W. F. D.; Pfaendtner, J.; Deserno, M.; Karttunen, M.: Folding and insertion thermodynamics of the transmembrane WALP peptide. The Journal of Chemical Physics 143 (24), 243127 (2015)

Bereau, T.; Deserno, M.: Enhanced Sampling of Coarse-Grained Transmembrane-Peptide Structure Formation from Hydrogen-Bond Replica Exchange. Journal of Membrane Biology 248 (3), S. 395 - 405 (2015)

Bereau, T.; Kremer, K.: Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules. Journal of Chemical Theory and Computation 11 (6), S. 2783 - 2791 (2015)

Brand, H. R.; Fink, A.; Pleiner, H.: Macroscopic behavior of ferrocholesteric liquid crystals and ferrocholesteric gels and elastomers. European Physical Journal E 38 (6 ), 65 (2015)

Campi, D.; Donadio, D.; Sosso, G. C.; Behler, J.; Bernasconi, M.: Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe. Journal of Applied Physics 117 (1 ), 015304 (2015)

Cazade, P. A.; Tran, H.; Bereau, T.; Das, A. K.; Kläsi, F.; Hamm, P.; Meuwly, M.: Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study. The Journal of Chemical Physics 142 (21), 212415 (2015)

Chaimovich, A.; Peter, C.; Kremer, K.: Relative resolution: A hybrid formalism for fluid mixtures. The Journal of Chemical Physics 143 (24), 243107 (2015)

Cortes-Huerto, R.; Goniakowski, J.; Noguera, C.: Role of the environment in the stability of anisotropic gold particles. Physical Chemistry Chemical Physics 17 (9), S. 6305 - 6313 (2015)

Craco, L.; Selli, D.; Seifert, G.; Leoni, S.: Revealing the hidden correlated electronic structure of strained graphene. Physical Review B 91 (20 ), 205120 (2015)

de Oliveira, T. E.; Netz, P. A.; Mukherji, D.; Kremer, K.: Why does high pressure destroy co-non-solvency of PNIPAm in aqueous methanol? Soft Matter 11 (44), S. 8599 - 8604 (2015)

Debnath, A.; Wiegand, S.; Paulsen, H.; Kremer, K.; Peter, C.: Derivation of coarse-grained simulation models of chlorophyll molecules in lipid bilayers for applications in light harvesting systems. Physical Chemistry Chemical Physics 17 (34), S. 22054 - 22063 (2015)

Egorov, S. A.; Hsu, H.-P.; Milchev, A.; Binder, K.: Semiflexible polymer brushes and the brush-mushroom crossover. Soft Matter 11 (13), S. 2604 - 2616 (2015)

Espanol, P.; Delgado-Buscalioni, R.; Everaers, R.; Potestio, R.; Donadio, D.; Kremer, K.: Statistical mechanics of Hamiltonian adaptive resolution simulations. The Journal of Chemical Physics 142 (6 ), 064115 (2015)

Etzold, F.; Howard, I. A.; Forler, N.; Melnyk, A.; Andrienko, D.; Hansen, M. R.; Laquai, F.: Sub-ns triplet state formation by non-geminate recombination in PSBTBT: PC70BM and PCPDTBT:PC60BM organic solar cells. Energy & Environmental Science 8 (5), S. 1511 - 1522 (2015)

Fan, Z. Y.; Pereira, L. F. C.; Wang, H. Q.; Zheng, J. C.; Donadio, D.; Harju, A.: Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations. Physical Review B 92 (9), 094301 (2015)

Fogarty, A. C.; Potestio, R.; Kremer, K.: Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties. The Journal of Chemical Physics 142 (19 ), 195101 (2015)

Gemünden, P.; Daoulas, K. C.: Fluctuation spectra in polymer nematics and Frank elastic constants: a coarse-grained modelling study. Soft Matter 11 (3), S. 532 - 544 (2015)

Gemünden, P.; Poelking, C.; Kremer, K.; Daoulas, K.; Andrienko, D.: Effect of Mesoscale Ordering on the Density of States of Polymeric Semiconductors. Macromolecular Rapid Communications 36 (11), S. 1047 - 1053 (2015)