# Publications 2020

Using Copolymers to Design Tunable Stimuli-Reponsive Brushes

Macromolecules 53 (13),
5326-5336
(2020);

doi:10.1021/acs.macromol.0c00674

Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts

Polymers 12 (10),
2205
(2020);

URL: https://www.mdpi.com/2073-4360/12/10/2205

doi:10.3390/polym12102205

Convergence of finite volume schemes for the Euler equations via dissipative measure--valued solutions

Found Comput Math 20,
923-966
(2020);

doi:10.1007/s10208-019-09433-z

A finite volume scheme for the Euler system inspired by the two velocities approach

Num. Math. 144 (89-132),
(2020);

doi:10.1007/s00211-019-01078-y

K-convergence as a new tool in numerical analysis

IMA J. Num. Anal. 40,
2227–2255
(2020);

doi:10.1093/imanum/drz045

On the convergence of a finite volume method for the Navier–Stokes–Fourier system

IMA J. Num. Anal. ,
(2020);

C5 Project

doi:10.1093/imanum/draa060

Combination of Hybrid Particle-Field Molecular Dynamics and SlipSprings for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene Melts

Journal of Chemical Theory and Computation,
(2020);

doi:10.1021/acs.jctc.0c00954

How Alcoholic Disinfectants Affect Coronavirus Model Membranes: Membrane Fluidity, Permeability, and Disintegration

J. Phys. Chem. B 124 (46),
10374–10385
(2020);

URL: https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c08296

doi:10.1021/acs.jpcb.0c08296

Supramolecular Packing Drives Morphological Transitions of Charged Surfactant Micelles

Angewandte Chemie International Edition 59 (42),
18591-18598
(2020);

doi:10.1002/anie.202004522

Force-dependent folding pathways in mechanically interlocked calixarene dimers via atomistic force quench simulations

Molecular Physics 118 (19-20),
e1743886
(2020);

doi:10.1080/00268976.2020.1743886

Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs: Restoring entangled dynamics to simulations of polymer melts

Journal of Computational Chemistry,
(2020);

doi:https://doi.org/10.1002/jcc.26428

Why Do Elastin-Like Polypeptides Possibly Have Different Solvation Behaviors in Water–Ethanol and Water–Urea Mixtures?

Macromolecules 53 (6),
2101-2110
(2020);

doi:10.1021/acs.macromol.9b02123

Investigating the Conformational Ensembles of Intrinsically Disordered Proteins with a Simple Physics-Based Model

The Journal of Physical Chemistry B 124 (20),
4097-4113
(2020);

doi:10.1021/acs.jpcb.0c01949

Open-boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations

The Journal of Chemical Physics 152 (19),
194104
(2020);

doi:10.1063/1.5143268

Bottom-up Construction of Dynamic Density Functional Theories for Inhomogeneous Polymer Systems from Microscopic Simulations

Macromolecules 53 (9),
3409-3423
(2020);

doi:10.1021/acs.macromol.0c00130

Using Copolymers to Design Tunable Stimuli-Reponsive Brushes

Macromolecules 53 (13),
5326-5336
(2020);

doi:10.1021/acs.macromol.0c00674

Supramolecular Packing Drives Morphological Transitions of Charged Surfactant Micelles

Angewandte Chemie International Edition,
(2020);

doi:10.1002/anie.202004522

Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids

Journal of Chemical Theory and Computation 16 (5),
3194-3204
(2020);

doi:10.1021/acs.jctc.9b01256

The Grignard Reaction – Unraveling a Chemical Puzzle

Journal of the American Chemical Society 142 (6),
2984-2994
(2020);

doi:10.1021/jacs.9b11829

A generalized Newton iteration for computing the solution of the inverse Henderson problem

Inverse Problems in Science and Engineering,
1-25
(2020);

doi:10.1080/17415977.2019.1710504

## Contact

- Scientific Coordinator of the TRR 146
- Dr. Giovanni Settanni
- Staudingerweg 9
- D-55128 Mainz
- trr146I.jOOg.s.kf@UROsYJPLNyuuni-mainz.de