A complete list of publications you can find here
ICP Publications
2022
- Wang, W., Gardi, G., Malgaretti, P., Kishore, V., Koens, L., Son, D., Gilbert, H., Wu, Z., Harwani, P., Lauga, E., Holm, C., & Sitti, M. (2022). Order and information in the patterns of spinning magnetic micro-disks at the air-water interface. Science Advances, 8(2), Article 2. https://doi.org/10.1126/sciadv.abk0685
2021
- Finkbeiner, J., Tovey, S., & Holm, C. (2021). Efficient Data Selection Methods for the Development of Machine Learned Potentials. ArXiv, abs/2108.01582.
- Zeman, J., Kondrat, S., & Holm, C. (2021). Ionic screening in bulk and under confinement. The Journal of Chemical Physics, 155(20), 204501. https://doi.org/10.1063/5.0069340
- Szuttor, K., Kreissl, P., & Holm, C. (2021). A numerical investigation of analyte size effects in nanopore sensing systems. The Journal of Chemical Physics, 155(13), 134902. https://doi.org/10.1063/5.0065085
- Szuttor, K., Weik, F., Grad, J.-N., & Holm, C. (2021). Modeling the current modulation of bundled DNA structures in nanopores. The Journal of Chemical Physics, 154(5), 054901. https://doi.org/10.1063/5.0038530
- Kuron, M., Stewart, C., de Graaf, J., & Holm, C. (2021). An extensible lattice Boltzmann method for viscoelastic flows: complex and moving boundaries in Oldroyd-B fluids. The European Physical Journal E, 44(1), Article 1. https://doi.org/10.1140/epje/s10189-020-00005-6
- Riede, J. M., Holm, C., Schmitt, S., & Haeufle, D. F. B. (2021). The control effort to steer self-propelled microswimmers depends on their morphology: comparing symmetric spherical versus asymmetric L -shaped particles. Royal Society Open Science, 8(9), Article 9. https://doi.org/10.1098/rsos.201839
- Wagner, A., Eggenweiler, E., Weinhardt, F., Trivedi, Z., Krach, D., Lohrmann, C., Jain, K., Karadimitriou, N., Bringedal, C., Voland, P., Holm, C., Class, H., Steeb, H., & Rybak, I. (2021). Permeability Estimation of Regular Porous Structures: A Benchmark for Comparison of Methods. Transport in Porous Media. https://doi.org/10.1007/s11242-021-01586-2
- Itto, Y. (2021). Fluctuating Diffusivity of RNA-Protein Particles: Analogy with Thermodynamics. Entropy, 23(3), 333. https://doi.org/10.3390/e23030333
- Itto, Y., & Beck, C. (2021). Superstatistical modelling of protein diffusion dynamics in bacteria. Journal of The Royal Society Interface, 18(176), Article 176. https://doi.org/10.1098/rsif.2020.0927
- Bauer, M., Eibl, S., Godenschwager, C., Kohl, N., Kuron, M., Rettinger, C., Schornbaum, F., Schwarzmeier, C., Thönnes, D., Köstler, H., & Rüde, U. (2021). waLBerla: A block-structured high-performance framework for multiphysics simulations. Computers & Mathematics with Applications, 81, 478--501. https://doi.org/10.1016/j.camwa.2020.01.007
- Atanasova, P., Dou, M., Kousik, S. R., Bill, J., & Fyta, M. (2021). Adsorption of azide-functionalized thiol linkers on zinc oxide surfaces. RSC Adv., 11(10), 5466–5478. https://doi.org/10.1039/D0RA05127F
- Carral, Á. D., Ostertag, M., & Fyta, M. (2021). Deep learning for nanopore ionic current blockades. The Journal of Chemical Physics, 154(4), 044111. https://doi.org/10.1063/5.0037938
- 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
- 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
- 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
2020
- de Souza, F. A. L., Sivaraman, G., Fyta, M., Scheicher, R. H., Scopel, W. L., & Amorim, R. G. (2020). Electrically sensing Hachimoji DNA nucleotides through a hybrid graphene/h-BN nanopore. Nanoscale, 12(35), 18289–18295. https://doi.org/10.1039/D0NR04363J
- Dou, M., & Fyta, M. (2020). Lithium adsorption on 2D transition metal dichalcogenides: towards a descriptor for machine learned materials design. J. Mater. Chem. A, 8(44), 23511–23518. https://doi.org/10.1039/D0TA04834H
- Hilfer, R., & Kleiner, T. (2020). Maximal Domains for Fractional Derivatives and Integrals. Mathematics, 8(7), 1107. https://doi.org/10.3390/math8071107
- Kleiner, T., & Hilfer, R. (2020). Convolution operators on weighted spaces of continuous functions and supremal convolution. Annali Di Matematica Pura Ed Applicata (1923 -), 199(4), 1547--1569. https://doi.org/10.1007/s10231-019-00931-z
- Maier, F. C., & Fyta, M. (2020). Functionalized Nanogap for DNA Read-Out: Nucleotide Rotation and Current-Voltage Curves. ChemPhysChem, 21(18), 2068--2074. https://doi.org/10.1002/cphc.202000391
- Sarap, C. S., Putra, M. H., & Fyta, M. (2020). Domain-size effect on the electronic properties of two-dimensional $MoS_2/WS_2$. Phys. Rev. B, 101(7), 075129. https://doi.org/10.1103/PhysRevB.101.075129
- 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
- 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
- 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
- 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
- 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
- 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
- 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
2019
- Hilfer, R., & Luchko, Y. (2019). Desiderata for Fractional Derivatives and Integrals. Mathematics, 7(2), 149. https://doi.org/10.3390/math7020149
- Hilfer, R. (2019). Excess wing physics and nearly constant loss in glasses. Journal of Statistical Mechanics: Theory and Experiment, 2019(10), 104007. https://doi.org/10.1088/1742-5468/ab38bc
- Maier, F. C., Hocker, S., Schmauder, S., & Fyta, M. (2019). Interplay of structural, electronic, and transport features in copper alloys. Journal of Alloys and Compounds, 777, 619--626. https://doi.org/10.1016/j.jallcom.2018.10.340
- de Souza, F. A. L., Sivaraman, G., Hertkorn, J., Amorim, R. G., Fyta, M., & Scopel, W. L. (2019). Hybrid 2D nanodevices (graphene/h-BN): selecting NOx gas through the device interface. J. Mater. Chem. A, 7(15), 8905–8911. https://doi.org/10.1039/C9TA00674E
- Hertkorn, J., & Fyta, M. (2019). Electronic features of vacancy, nitrogen, and phosphorus defects in nanodiamonds. Electronic Structure, 1(2), 025002. https://doi.org/10.1088/2516-1075/ab177b
- Sarap, C. S., Partovi-Azar, P., & Fyta, M. (2019). Enhancing the optical detection of mutants from healthy DNA with diamondoids. J. Mater. Chem. B, 7(21), 3424–3430. https://doi.org/10.1039/C9TB00122K
- Chen, G., Liu, W., Widenmeyer, M., Ying, P., Dou, M., Xie, W., Bubeck, C., Wang, L., Fyta, M., Feldhoff, A., & Weidenkaff, A. (2019). High flux and CO2-resistance of La0.6Ca0.4Co1–Fe O3- oxygen-transporting membranes. Journal of Membrane Science, 590, 117082. https://doi.org/10.1016/j.memsci.2019.05.007
- Carral, A. D., Sarap, C. S., Liu, K., Radenovic, A., & Fyta, M. (2019). 2D MoS2 nanopores: ionic current blockade height for clustering DNA events. 2D Materials, 6(4), 045011. https://doi.org/10.1088/2053-1583/ab2c38
- Dou, M., Maier, F. C., & Fyta, M. (2019). The influence of a solvent on the electronic transport across diamondoid-functionalized biosensing electrodes. Nanoscale, 11(30), 14216–14225. https://doi.org/10.1039/C9NR03235E
- Partovi-Azar, P., Sarap, C. S., & Fyta, M. (2019). In silico Complexes of Amino Acids and Diamondoids. ChemPhysChem, 20(17), 2166--2170. https://doi.org/10.1002/cphc.201900394
- Schleicher, M., & Fyta, M. (2019). Lateral MoS2 Heterostructure for Sensing Small Gas Molecules. ACS Applied Electronic Materials, 2(1), 74--83. https://doi.org/10.1021/acsaelm.9b00495
- 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
- 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
- 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
2018
- Sarap, C. S., Adhikari, B., Meng, S., Uhlig, F., & Fyta, M. (2018). Optical Properties of Single- and Double-Functionalized Small Diamondoids. The Journal of Physical Chemistry A, 122(14), 3583--3593. https://doi.org/10.1021/acs.jpca.7b12519
- Cruz-León, S., Vázquez-Mayagoitia, A., Melchionna, S., Schwierz, N., & Fyta, M. (2018). Coarse-Grained Double-Stranded RNA Model from Quantum-Mechanical Calculations. The Journal of Physical Chemistry B, 122(32), 7915--7928. https://doi.org/10.1021/acs.jpcb.8b03566
- Sarap, C. S., Partovi-Azar, P., & Fyta, M. (2018). Optoelectronic Properties of Diamondoid-DNA Complexes. ACS Applied Bio Materials, 1(1), 59--69. https://doi.org/10.1021/acsabm.8b00011
- Soni, H. R., & Fyta, M. (2018). Two-Dimensional Metallic/Semiconducting MoS2 under Biaxial Strain. ACS Applied Nano Materials, 1(10), 5562--5570. https://doi.org/10.1021/acsanm.8b01085
- Liu, D., & Fyta, M. (2018). Hybrids made of defective nanodiamonds interacting with DNA nucleobases. Nanotechnology, 30(6), 065601. https://doi.org/10.1088/1361-6528/aaf127
- Hilfer, R. (2018). Multiscale local porosity theory, weak limits, and dielectric response in composite and porous media. Journal of Mathematical Physics, 59(10), 103511. https://doi.org/10.1063/1.5063466
2017
- Zeman, J., Uhlig, F., Smiatek, J., & Holm, C. (2017). A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate. Journal of Physics: Condensed Matter. http://www.simtech.uni-stuttgart.de/publikationen/prints.php?ID=1751