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Journal Article (234)

  1. 1.
    Heidari, M.; Kremer, K.; Potestio, R.; Cortes-Huerto, R.: Fluctuations, Finite-Size Effects and the Thermodynamic Limit in Computer Simulations: Revisiting the Spatial Block Analysis Method. Entropy 20 (4), 222 (2018)
  2. 2.
    Heidari, M.; Cortes-Huerto, R.; Kremer, K.; Potestio, R.: Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations. European Physical Journal E 41 (5), 64 (2018)
  3. 3.
    Heidari, M.; Kremer, K.; Cortes-Huerto, R.; Potestio, R.: Spatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense Fluids. Journal of Chemical Theory and Computation 14 (7), pp. 3409 - 3417 (2018)
  4. 4.
    Heidari, M.; Kremer, K.; Potestio, R.; Cortes-Huerto, R.: Finite-size integral equations in the theory of liquids and the thermodynamic limit in computer simulations. Molecular Physics 116 (21-22), pp. 3301 - 3310 (2018)
  5. 5.
    Hsu, H.-P.; Kremer, K.: Chain Retraction in Highly Entangled Stretched Polymer Melts. Physical Review Letters 121 (16), 167801 (2018)
  6. 6.
    Hsu, H.-P.; Kremer, K.: Primitive Path Analysis and Stress Distribution in Highly Strained Macromolecules. ACS Macro Letters 7 (1), pp. 107 - 111 (2018)
  7. 7.
    Menichetti, R.; Kremer, K.; Bereau, T.: Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane. Biochemical and Biophysical Research Communications 498 (2), pp. 282 - 287 (2018)
  8. 8.
    Morsbach, S.; Gonella, G.; Mailänder, V.; Wegner, S.; Wu, S.; Weidner, T.; Berger, R.; Koynov, K.; Vollmer, D.; Encinas, N. et al.; Kuan, S. L.; Bereau, T.; Kremer, K.; Weil, T.; Bonn, M.; Butt, H.-J.; Landfester, K.: Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed Functions. Angewandte Chemie International Edition 57 (39), pp. 12626 - 12648 (2018)
  9. 9.
    Mukherji, D.; Marques, C. M.; Kremer, K.: Collapse in two good solvents, swelling in two poor solvents: defying the laws of polymer solubility? Journal of Physics: Condensed Matter 30 (2), 024002 (2018)
  10. 10.
    Ohkuma, T.; Kremer, K.; Daoulas, K.: Equilibrating high-molecular-weight symmetric and miscible polymer blends with hierarchical back-mapping. Journal of Physics: Condensed Matter 30 (17), 174001 (2018)
  11. 11.
    Smrek, J.; Kremer, K.: Interfacial Properties of Active-Passive Polymer Mixtures. Entropy 20 (7), 520 (2018)
  12. 12.
    Backes, S.; Krause, P.; Tabaka, W.; Witt, M. U.; Mukherji, D.; Kremer, K.; von Klitzing, R.: Poly(N-isopropylacrylamide) Microgels under Alcoholic Intoxication: When a LCST Polymer Shows Swelling with Increasing Temperature. ACS Macro Letters 6 (10), pp. 1042 - 1046 (2017)
  13. 13.
    de Oliveira, T. E.; Mukherji, D.; Kremer, K.; Netz, P. A.: Effects of stereochemistry and copolymerization on the LCST of PNIPAm. The Journal of Chemical Physics 146 (3), 034904 (2017)
  14. 14.
    De Silva, C. C.; Leophairatana, P.; Ohkuma, T.; Koberstein, J. T.; Kremer, K.; Mukherji, D.: Sequence transferable coarse-grained model of amphiphilic copolymers. The Journal of Chemical Physics 147 (6), 064904 (2017)
  15. 15.
    Fiorentini, R.; Kremer, K.; Potestio, R.; Fogarty, A. C.: Using force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues. The Journal of Chemical Physics 146 (24), 244113 (2017)
  16. 16.
    Guzman, H. V.; Junghans, C.; Kremer, K.; Stuehn, T.: Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes. Physical Review E 96 (5), 053311 (2017)
  17. 17.
    Hsu, H.-P.; Kremer, K.: Detailed analysis of Rouse mode and dynamic scattering function of highly entangled polymer melts in equilibrium. European Physical Journal - Special Topics 226 (4), pp. 693 - 703 (2017)
  18. 18.
    Kreis, K.; Kremer, K.; Potestio, R.; Tuckerman, M. E.: From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics. The Journal of Chemical Physics 147 (24), 244104 (2017)
  19. 19.
    Menichetti, R.; Kanekal, K.; Kremer, K.; Bereau, T.: In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force. The Journal of Chemical Physics 147 (12), 125101 (2017)
  20. 20.
    Mukherjee, B.; Peter, C.; Kremer, K.: Single molecule translocation in smectics illustrates the challenge for time-mapping in simulations on multiple scales. The Journal of Chemical Physics 147 (11), 114501 (2017)
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