Publications 2019
Frequency-Dependent Dielectric Polarizability of Flexible Polyelectrolytes in Electrolyte Solution: A Dissipative Particle Dynamics Simulation
Journal of The Electrochemical Society 166 (9),
B3194-B3202
(2019);
doi:10.1149/2.0231909jes
Anomalous Slowdown of Polymer Detachment Dynamics on Carbon Nanotubes
Physical Review Letters 122 (21),
(2019);
doi:10.1103/physrevlett.122.218003
Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations
The Journal of Chemical Physics 151 (24),
244110
(2019);
doi:10.1063/1.5131105
Supramolecular copolymers predominated by alternating order: Theory and application
The Journal of Chemical Physics 151 (1),
014902
(2019);
doi:10.1063/1.5097577
Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics
The Journal of Chemical Physics 150 (2),
024102
(2019);
doi:10.1063/1.5064808
Spontaneous spatiotemporal ordering of shape oscillations enhances cell migration
Soft Matter 15 (24),
4939-4946
(2019);
doi:10.1039/c9sm00526a
Does Preferential Adsorption Drive Cononsolvency?
Macromolecules 52 (11),
4131-4138
(2019);
doi:10.1021/acs.macromol.9b00575
Free Energies of the Disassembly of Viral Capsids from a Multiscale Molecular Simulation Approach
Journal of Chemical Information and Modeling 60 (2),
974-981
(2019);
doi:10.1021/acs.jcim.9b00883
Tackling the Limitations of Copolymeric Small Interfering RNA Delivery Agents by a Combined Experimental–Computational Approach
Biomacromolecules 20 (12),
4389-4406
(2019);
doi:10.1021/acs.biomac.9b01061
Structure preserving approximation of dissipative evolution problems
Numerische Mathematik 143 (1),
85-106
(2019);
doi:10.1007/s00211-019-01050-w
Non-equilibrium Markov state modeling of periodically driven biomolecules
The Journal of Chemical Physics 150 (5),
054103
(2019);
doi:10.1063/1.5055818
Classical nucleation theory for the crystallization kinetics in sheared liquids
Physical Review E 99 (6),
062801
(2019);
doi:10.1103/physreve.99.062801
Thermal skyrmion diffusion used in a reshuffler device
Nature Nanotechnology 14 (7),
658-661
(2019);
doi:10.1038/s41565-019-0436-8
Generic Model for Lamellar Self-Assembly in Conjugated Polymers: Linking Mesoscopic Morphology and Charge Transport in P3HT
Macromolecules 52 (3),
968-981
(2019);
doi:10.1021/acs.macromol.8b01863
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
Computer Physics Communications 238,
66-76
(2019);
doi:10.1016/j.cpc.2018.12.017
Self-assembly mechanisms of triblock Janus particles
J. Chem. Theor. Comput. 15,
1345–1354
(2019);
doi:10.1021/acs.jctc.8b00713
Gaussian charge distributions for incorporation of electrostatic interactions in dissipative particle dynamics: Application to self-assembly of surfactants
J. Chem. Theor. Comput. 15,
4197−4207
(2019);
doi:10.1021/acs.jctc.9b0017
Controlling stability and transport of magnetic microswimmers by an external field
EPL (Europhysics Letters) 125 (2),
28001
(2019);
doi:10.1209/0295-5075/125/28001
Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study
The Journal of Physical Chemistry A 123 (5),
983-991
(2019);
doi:10.1021/acs.jpca.8b10224
Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface
The Journal of Physical Chemistry C 123 (28),
17343-17352
(2019);
doi:10.1021/acs.jpcc.9b04137
A hybrid mass transport finite element method for Keller–Segel type systems
J. Sci. Comp 80,
1777-1804
(2019);
doi:10.1007/s10915-019-00997-0
Convergence of a finite volume scheme for the compressible Navier-Stokes system
ESAIM: Math. Model. Num. 53,
1957–1979
(2019);
doi: https://doi.org/10.1051/m2an/2019043
Shear Modulus of an Irreversible Diblock Copolymer Network from Self-Consistent Field Theory
Macromolecules 52 (24),
9569-9577
(2019);
doi:10.1021/acs.macromol.9b01985
Order–Order Phase Transitions Induced by Supercritical Carbon Dioxide in Triblock Copolymer Thin Films
Macromolecules 52 (20),
7786-7797
(2019);
doi:10.1021/acs.macromol.9b01278
Influence of Polymer Bidispersity on the Effective Particle–Particle Interactions in Polymer Nanocomposites
Macromolecules 52,
8826-8839
(2019);
doi:10.1021/acs.macromol.9b01367
Surface of Half-Neutralized Diamine Triflate Ionic Liquids. A Molecular Dynamics Study of Structure, Thermodynamics, and Kinetics of Water Absorption and Evaporation
The Journal of Physical Chemistry B 123 (40),
8457-8471
(2019);
doi:10.1021/acs.jpcb.9b06619
Steering a solute between coexisting solvation states: Revisiting nonequilibrium work relations and the calculation of free energy differences
The Journal of Chemical Physics 151 (14),
144105
(2019);
doi:10.1063/1.5117780
On the relevance of electrostatic interactions for the structural relaxation of ionic liquids: A molecular dynamics simulation study
The Journal of Chemical Physics 150 (12),
124501
(2019);
doi:10.1063/1.5085508
A note on the uniqueness result for the inverse Henderson problem
Journal of Mathematical Physics 60 (9),
093303
(2019);
Highlighted on Scilight, see
https://aip.scitation.org/doi/10.1063/1.5134789
doi:10.1063/1.5112137
Mechanical and Structural Tuning of Reversible Hydrogen Bonding in Interlocked Calixarene Nanocapsules
The Journal of Physical Chemistry B 123 (22),
4688-4694
(2019);
doi:10.1021/acs.jpcb.9b02676
Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations
The Journal of Chemical Physics 151 (4),
045102
(2019);
doi:10.1063/1.5111717
Relative entropy indicates an ideal concentration for structure-based coarse graining of binary mixtures
Phys. Rev. E 99,
053308
(2019);
doi:10.1103/PhysRevE.99.053308
Transferability of Local Density-Assisted Implicit Solvation Models for Homogeneous Fluid Mixtures
J. Chem. Theory Comp 15,
2881-2895
(2019);
doi:10.1021/acs.jctc.8b01170
Conditional reversible work coarse-grained models with explicit electrostatics - An application to butylmethylimidazolium ionic liquids
J. Chem. Theory Comp. 15,
1187-1198
(2019);
doi:10.1021/acs.jctc.8b00881
Phase equilibria modeling with systematically coarse-grained models - A comparative study on state point transferability
J. Phys. Chem. B 123,
504-515
(2019);
doi:10.1021/acs.jpcb.8b07320
Polydispersity Effects on Interpenetration in Compressed Brushes
Macromolecules 52 (4),
1810-1820
(2019);
doi:10.1021/acs.macromol.8b02361
How ill-defined constituents produce well-defined nanoparticles: Effect of polymer dispersity on the uniformity of copolymeric micelles
Physical Review Materials 3 (2),
(2019);
doi:10.1103/physrevmaterials.3.026002
An asymptotic preserving scheme for kinetic chemotaxis models in two space dimensions
Kinetic and Related Models 12 (1),
195–216
(2019);
URL: http://aimsciences.org//article/doi/10.3934/krm.2019009
doi:10.3934/krm.2019009
Energy-stable linear schemes for polymer-solvent phase field models
Comp. Math. Appl. 77 (1),
125-143
(2019);
URL: https://www.sciencedirect.com/science/article/pii/S0898122118305303?via%3Dihub
doi:https://doi.org/10.1016/j.camwa.2018.09.018
Contact
- Scientific Coordinator of the TRR 146
- Dr. Giovanni Settanni
- Staudingerweg 9
- D-55128 Mainz
- trr146NjIOF-@tFgkccPaSuni-mainz.de