Publications

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. https://doi.org/10.1039/D0SM01617A
    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. https://doi.org/10.1039/D0SM01595D
    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. https://doi.org/10.1039/D0SM01554G
  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. https://doi.org/10.1038/s41467-020-19903-6
    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. https://doi.org/10.1021/acs.jpcc.0c08870
    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. https://doi.org/10.1021/acs.macromol.0c00260
    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. https://doi.org/10.1002/mats.202000076
    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. https://doi.org/10.1039/D0CC05023G
    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. https://doi.org/10.1103/PhysRevLett.124.119901
    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. https://doi.org/10.3390/molecules25081848
    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. https://doi.org/10.1038/s41524-020-00367-7
  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. https://doi.org/10.1039/C9SM01468C
    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. https://doi.org/10.1021/acs.jced.9b00577
    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. https://doi.org/10.3390/polym11030488
    4. Landsgesell, J., & Holm, C. (2019). Cell Model Approaches for Predicting the Swelling and Mechanical Properties of Polyelectrolyte Gels. Macromolecules, 52(23), 9341--9353. https://doi.org/10.1021/acs.macromol.9b01216
    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. https://doi.org/10.1140/epjst/e2019-800186-9
    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. https://doi.org/10.1063/1.5085765
    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. https://doi.org/10.1039/C9SM00692C
    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. https://doi.org/10.1140/epjst/e2019-800189-3
    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. https://doi.org/10.1140/epjst/e2019-900008-2
    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. https://doi.org/10.1063/1.5085836
    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. https://doi.org/10.1039/C9SM02010A
    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. https://doi.org/10.1007/s00419-018-1396-4
    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. https://doi.org/10.1016/j.jcp.2019.01.044
    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. https://doi.org/10.1039/C8SM02085J
    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. https://doi.org/10.1103/PhysRevLett.122.208002
  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. https://doi.org/10.1021/acs.accounts.8b00285
    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. https://doi.org/10.1021/acs.jctc.7b00903
    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. https://doi.org/10.1039/C8SM00600H
    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. https://doi.org/10.1088/1361-648x/aaa344
    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. https://doi.org/10.1021/acsnano.8b04785
    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. https://doi.org/10.1063/1.5028354
    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. https://doi.org/10.1021/acs.jpcc.7b12255
    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. https://doi.org/10.1039/C8SM01246F
    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. https://doi.org/10.1063/1.5016814
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