Publications of the Institute

ICP Publications

  1. 2021

    1. Tagliabue, A., Landsgesell, J., Mella, M., & Holm, C. (2021). Can oppositely charged polyelectrolyte stars form a gel? A simulational study. Soft Matter.
    2. Lee, M., Lohrmann, C., Szuttor, K., Auradou, H., & Holm, C. (2021). The influence of motility on bacterial accumulation in a microporous channel. Soft Matter.
    3. Kreissl, P., Holm, C., & Weeber, R. (2021). Frequency-dependent magnetic susceptibility of magnetic nanoparticles in a polymer solution: a simulation study. Soft Matter, 17(1), 174–183.
  2. 2020

    1. Breitsprecher, K., Janssen, M., Srimuk, P., Mehdi, B. L., Presser, V., Holm, C., & Kondrat, S. (2020). How to speed up ion transport in nanopores. Nature Communications, 11(1), Article 1.
    2. Tovey, S., Krishnamoorthy, A. N., Sivaraman, G., Guo, J., Benmore, C., Heuer, A., & Holm, C. (2020). DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning. The Journal of Physical Chemistry C, 124(47), 25760--25768.
    3. Landsgesell, J., Hebbeker, P., Rud, O., Lunkad, R., Kosovan, P., & Holm, C. (2020). Grand-Reaction Method for Simulations of Ionization Equilibria Coupled to Ion Partitioning. Macromolecules, 53(8), 3007--3020.
    4. Tischler, I., Schlaich, A., & Holm, C. (2020). The Presence of a Wall Enhances the Probability for Ring-Closing Metathesis: Insights from Classical Polymer Theory and Atomistic Simulations. Macromolecular Theory and Simulations, 2000076.
    5. Zeman, J., Kondrat, S., & Holm, C. (2020). Bulk ionic screening lengths from extremely large-scale molecular dynamics simulations. Chem. Commun., 56(100), 15635–15638.
    6. Landsgesell, J., Sean, D., Kreissl, P., Szuttor, K., & Holm, C. (2020). Erratum: Modeling Gel Swelling Equilibrium in the Mean Field: From Explicit to Poisson-Boltzmann Models Phys. Rev. Lett. 122, 208002 (2019). Phys. Rev. Lett., 124(11), 119901.
    7. Sánchez, P. A., Vögele, M., Smiatek, J., Qiao, B., Sega, M., & Holm, C. (2020). PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations. Molecules, 25(8), 1848.
    8. Sivaraman, G., Krishnamoorthy, A. N., Baur, M., Holm, C., Stan, M., Csányi, G., Benmore, C., & Vázquez-Mayagoitia, Á. (2020). Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide. Npj Computational Materials, 6(1), Article 1.
  3. 2019

    1. Arens, L., Barther, D., Landsgesell, J., Holm, C., & Wilhelm, M. (2019). Poly(sodium acrylate) hydrogels: synthesis of various network architectures, local molecular dynamics, salt partitioning, desalination and simulation. Soft Matter, 15(48), 9949–9964.
    2. Zeman, J., Holm, C., & Smiatek, J. (2019). The Effect of Small Organic Cosolutes on Water Structure and Dynamics. Journal of Chemical & Engineering Data, 65(3), 1197--1210.
    3. Roy, T., Szuttor, K., Smiatek, J., Holm, C., & Hardt, S. (2019). Conformation and Dynamics of Long-Chain End-Tethered Polymers in Microchannels. Polymers, 11(3), 488.
    4. Landsgesell, J., & Holm, C. (2019). Cell Model Approaches for Predicting the Swelling and Mechanical Properties of Polyelectrolyte Gels. Macromolecules, 52(23), 9341--9353.
    5. Weik, F., Weeber, R., Szuttor, K., Breitsprecher, K., de Graaf, J., Kuron, M., Landsgesell, J., Menke, H., Sean, D., & Holm, C. (2019). ESPResSo 4.0 -- an extensible software package for simulating soft matter systems. The European Physical Journal Special Topics, 227(14), 1789--1816.
    6. Kuron, M., Stärk, P., Burkard, C., de Graaf, J., & Holm, C. (2019). A lattice Boltzmann model for squirmers. The Journal of Chemical Physics, 150(14), 144110.
    7. Kuron, M., Stärk, P., Holm, C., & de Graaf, J. (2019). Hydrodynamic mobility reversal of squirmers near flat and curved surfaces. Soft Matter, 15(29), 5908–5920.
    8. Weik, F., Szuttor, K., Landsgesell, J., & Holm, C. (2019). Modeling the current modulation of dsDNA in nanopores -- from mean-field to atomistic and back. The European Physical Journal Special Topics, 227(14), 1639--1655.
    9. Holm, C., Ertl, T., Schmauder, S., Kästner, J., & Gross, J. (2019). Particle methods in natural science and engineering. The European Physical Journal Special Topics, 227(14), 1493--1499.
    10. Lee, M., Szuttor, K., & Holm, C. (2019). A computational model for bacterial run-and-tumble motion. The Journal of Chemical Physics, 150(17), 174111.
    11. Sánchez, P. A., Vögele, M., Smiatek, J., Qiao, B., Sega, M., & Holm, C. (2019). Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems. Soft Matter, 15(46), 9437–9451.
    12. Weeber, R., Kreissl, P., & Holm, C. (2019). Studying the field-controlled change of shape and elasticity of magnetic gels using particle-based simulations. Archive of Applied Mechanics, 89(1), 3--16.
    13. Weeber, R., Nestler, F., Weik, F., Pippig, M., Potts, D., & Holm, C. (2019). Accelerating the calculation of dipolar interactions in particle based simulations with open boundary conditions by means of the P2NFFT method. Journal of Computational Physics, 391, 243--258.
    14. Landsgesell, J., Nová, L., Rud, O., Uhlík, F., Sean, D., Hebbeker, P., Holm, C., & Košovan, P. (2019). Simulations of ionization equilibria in weak polyelectrolyte solutions and gels. Soft Matter, 15(6), 1155–1185.
    15. Landsgesell, J., Sean, D., Kreissl, P., Szuttor, K., & Holm, C. (2019). Modeling Gel Swelling Equilibrium in the Mean Field: From Explicit to Poisson-Boltzmann Models. Phys. Rev. Lett., 122(20), 208002.
  4. 2018

    1. Kuron, M., Kreissl, P., & Holm, C. (2018). Toward Understanding of Self-Electrophoretic Propulsion under Realistic Conditions: From Bulk Reactions to Confinement Effects. Accounts of Chemical Research, 51(12), 2998--3005.
    2. Uhlig, F., Zeman, J., Smiatek, J., & Holm, C. (2018). First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic Liquids. Journal of Chemical Theory and Computation, 14(3), 1471--1486.
    3. Narayanan Krishnamoorthy, A., Holm, C., & Smiatek, J. (2018). Specific ion effects for polyelectrolytes in aqueous and non-aqueous media: the importance of the ion solvation behavior. Soft Matter, 14(30), 6243–6255.
    4. Weeber, R., Hermes, M., Schmidt, A. M., & Holm, C. (2018). Polymer architecture of magnetic gels: a review. Journal of Physics: Condensed Matter, 30(6), 063002.
    5. Breitsprecher, K., Holm, C., & Kondrat, S. (2018). Charge Me Slowly, I Am in a Hurry: Optimizing Charge–Discharge Cycles in Nanoporous Supercapacitors. ACS Nano, 12(10), 9733--9741.
    6. Michalowsky, J., Zeman, J., Holm, C., & Smiatek, J. (2018). A polarizable MARTINI model for monovalent ions in aqueous solution. The Journal of Chemical Physics, 149(16), 163319.
    7. Krishnamoorthy, A. N., Holm, C., & Smiatek, J. (2018). Influence of Cosolutes on Chemical Equilibrium: a Kirkwood–Buff Theory for Ion Pair Association–Dissociation Processes in Ternary Electrolyte Solutions. The Journal of Physical Chemistry C, 122(19), 10293--10302.
    8. Hartmann, J., Roy, T., Szuttor, K., Smiatek, J., Holm, C., & Hardt, S. (2018). Relaxation of surface-tethered polymers under moderate confinement. Soft Matter, 14(38), 7926–7933.
    9. Weyman, A., Bier, M., Holm, C., & Smiatek, J. (2018). Microphase separation and the formation of ion conductivity channels in poly(ionic liquid)s: A coarse-grained molecular dynamics study. The Journal of Chemical Physics, 148(19), 193824.
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