Publications of Kurt Kremer

Halverson, J. D.; Brandes, T.; Lenz, O.; Arnold, A.; Bevc, S.; Starchenko, V.; Kremer, K.; Stuehn, T.; Reith, D.: ESPResSo++: A modern multiscale simulation package for soft matter systems. Computer Physics Communications 184 (4), pp. 1129 - 1149 (2013)

Halverson, J. D.; Kremer, K.; Grosberg, A. Y.: Comparing the results of lattice and off-lattice simulations for the melt of nonconcatenated rings. Journal of Physics A: Mathematical and Theoretical 46 (6), 065002 (2013)

Halverson, J. D.; Lee, W. B.; Grest, G. S.; Grosberg, A. Y.; Kremer, K.: Response to "Comment on 'Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics"' [J. Chem. Phys. 139, 217101 (2013)]. The Journal of Chemical Physics 139 (21), 217102 (2013)

Harmandaris, V. A.; Kremer, K.; Floudas, G.: Dynamic Heterogeneity in Fully Miscible Blends of Polystyrene with Oligostyrene. Physical Review Letters 110 (16), 165701 (2013)

Mukherjee, B.; Peter, C.; Kremer, K.: Dual translocation pathways in smectic liquid crystals facilitated by molecular flexibility. Physical review E 88 (1), 010502 (2013)

Mukherji, D.; Kremer, K.: Coil-Globule-Coil Transition of PNIPAm in Aqueous Methanol: Coupling All-Atom Simulations to Semi-Grand Canonical Coarse-Grained Reservoir. Macromolecules 46 (22), pp. 9158 - 9163 (2013)

Poelking, C.; Cho, E.; Malafeev, A.; Ivanov, V.; Kremer, K.; Risko, C.; Bredas, J. L.; Andrienko, D.: Characterization of Charge-Carrier Transport in Semicrystalline Polymers: Electronic Couplings, Site Energies, and Charge-Carrier Dynamics in Poly(bithiophene-alt-thienothiophene) [PBTTT]. Journal of Physical Chemistry C 117 (4), pp. 1633 - 1640 (2013)

Potestio, R.; Espanol, P.; Delgado-Buscalioni, R.; Everaers, R.; Kremer, K.; Donadio, D.: Monte Carlo Adaptive Resolution Simulation of Multicomponent Molecular Liquids. Physical Review Letters 111 (6), 060601 (2013)

Potestio, R.; Fritsch, S.; Espanol, P.; Delgado-Buscalioni, R.; Kremer, K.; Everaers, R.; Donadio, D.: Hamiltonian Adaptive Resolution Simulation for Molecular Liquids. Physical Review Letters 110 (10), 108301 (2013)

Zhang, G.; Daoulas, K. C.; Kremer, K.: A New Coarse Grained Particle-To-Mesh Scheme for Modeling Soft Matter. Macromolecular Chemistry and Physics 214 (2), pp. 214 - 224 (2013)

Bezkorovaynaya, O.; Lukyanov, A.; Kremer, K.; Peter, C.: Multiscale Simulation of Small Peptides: Consistent Conformational Sampling in Atomistic and Coarse-Grained Models. Journal of Computational Chemistry 33 (9), pp. 937 - 949 (2012)

Daoulas, K. C.; Ruehle, V.; Kremer, K.: Simulations of nematic homopolymer melts using particle-based models with interactions expressed through collective variables. Journal of Physics: Condensed Matter 24 (28), 284121 (2012)

Fritsch, S.; Junghans, C.; Kremer, K.: Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS. Journal of Chemical Theory and Computation 8 (2), pp. 398 - 403 (2012)

Fritsch, S.; Poblete, S.; Junghans, C.; Ciccotti, G.; Delle Site, L.; Kremer, K.: Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir. Physical Review Letters 108 (17), 170602 (2012)

Halverson, J. D.; Grest, G. S.; Grosberg, A. Y.; Kremer, K.: Rheology of Ring Polymer Melts: From Linear Contaminants to Ring-Linear Blends. Physical Review Letters 108 (3), 038301 (2012)

Jochum, M.; Andrienko, D.; Kremer, K.; Peter, C.: Structure-based coarse-graining in liquid slabs. The Journal of Chemical Physics 137 (6), 064102 (2012)

Lu, X. H.; Hlaing, H.; Germack, D. S.; Peet, J.; Jo, W. H.; Andrienko, D.; Kremer, K.; Ocko, B. M.: Bilayer order in a polycarbazole-conjugated polymer. Nature Communications 3, 795 (2012)

Mukherjee, B.; Delle Site, L.; Kremer, K.; Peter, C.: Derivation of Coarse Grained Models for Multiscale Simulation of Liquid Crystalline Phase Transitions. The Journal of Physical Chemistry B 116 (29), pp. 8474 - 8484 (2012)

Mukherji, D.; van der Vegt, N. F. A.; Kremer, K.: Preferential Solvation of Triglycine in Aqueous Urea: An Open Boundary Simulation Approach. Journal of Chemical Theory and Computation 8 (10), pp. 3536 - 3541 (2012)

Mukherji, D.; van der Vegt, N. F. A.; Kremer, K.; Delle Site, L.: Kirkwood-Buff Analysis of Liquid Mixtures in an Open Boundary Simulation. Journal of Chemical Theory and Computation 8 (2), pp. 375 - 379 (2012)