# Publications 2020

Adaptive Resolution Molecular Dynamics Technique

in Handbook of Materials Modeling, Pages 1443-1457, Springer International Publishing (2020);

doi:10.1007/978-3-319-44677-6_89

Loss of Molecular Roughness upon Coarse-Graining Predicts the Artificially Accelerated Mobility of Coarse-Grained Molecular Simulation Models

J. Chem. Theor. Comput. 16,
1411
(2020);

doi:10.1021/acs.jctc.9b00943

On the Energy Stable Approximation of Hamiltonian and Gradient Systems

Computational Methods in Applied Mathematics 21 (2),
335-349
(2020);

doi:10.1515/cmam-2020-0025

Automated determination of hybrid particle-field parameters by machine learning

Molecular Physics 118 (19-20),
e1785571
(2020);

doi:10.1080/00268976.2020.1785571

Characterizing Polymer Hydration Shell Compressibilities with the Small-System Method

Nanomaterials 10 (8),
1460
(2020);

doi:10.3390/nano10081460

On a Second-Order Multipoint Flux Mixed Finite Element Methods on Hybrid Meshes

SIAM Journal on Numerical Analysis 58 (3),
1822-1844
(2020);

doi:10.1137/19m1236862

Hybrid particle-field molecular dynamics under constant pressure

The Journal of Chemical Physics 152 (18),
184908
(2020);

doi:10.1063/5.0007445

Chemotaxis on networks: Analysis and numerical approximation

ESAIM: Mathematical Modelling and Numerical Analysis 54 (4),
1339-1372
(2020);

doi:10.1051/m2an/2019069

Defects and defect engineering in Soft Matter

Soft Matter 16 (48),
10809-10859
(2020);

doi:10.1039/d0sm01371d

A minimal Gō-model for rebuilding whole genome structures from haploid single-cell Hi-C data

Computational Materials Science 173,
109178
(2020);

doi:10.1016/j.commatsci.2019.109178

Structure Preserving Discretization of Allen–Cahn Type Problems Modeling the Motion of Phase Boundaries

Vietnam Journal of Mathematics 48 (4),
847-863
(2020);

doi:10.1007/s10013-020-00428-w

A mass-lumped mixed finite element method for acoustic wave propagation

Numerische Mathematik 145 (2),
239-269
(2020);

doi:10.1007/s00211-020-01118-y

On the transport limit of singularly perturbed convection–diffusion problems on networks

Mathematical Methods in the Applied Sciences 44 (6),
5005-5020
(2020);

doi:10.1002/mma.7084

Quorum-sensing active particles with discontinuous motility

Physical Review E 101 (1),
012601
(2020);

doi:10.1103/physreve.101.012601

From scalar to polar active matter: Connecting simulations with mean-field theory

Physical Review E 101 (2),
(2020);

doi:10.1103/physreve.101.022602

Semiautomatic construction of lattice Boltzmann models

Physical Review E 101 (4),
(2020);

doi:10.1103/physreve.101.043310

Skyrmion Lattice Phases in Thin Film Multilayer

Advanced Functional Materials 30 (46),
2004037
(2020);

doi:10.1002/adfm.202004037

Can Soft Models Describe Polymer Knots?

Macromolecules 53 (23),
10475-10486
(2020);

doi:10.1021/acs.macromol.0c02079

Application of the 2PT model to understanding entropy change in molecular coarse-graining

Soft Materials 18 (2-3),
274-289
(2020);

doi:10.1080/1539445x.2020.1737118

Statistical theory of helical turbulence

Physics of Fluids 32 (6),
065109
(2020);

doi:10.1063/5.0010874

Coarse-grained conformational surface hopping: Methodology and transferability

Journal of Chemical Physics 153,
214110
(2020);

URL: https://doi.org/10.1063/5.0031249

doi:10.1063/5.0031249

Adversarial reverse mapping of equilibrated condensed-phase molecular structures

Machine Learning: Science and Technology 1,
045014
(2020);

doi:10.1088/2632-2153/abb6d4

Compression-induced anti-nematic order in glassy and semicrystalline polymers

Soft Matter 16 (1),
102-106
(2020);

doi:10.1039/c9sm01848d

Emergent pattern formation of active magnetic suspensions in an external field

New Journal of Physics 22 (10),
103007
(2020);

doi:10.1088/1367-2630/abb64d

Role of image charges in ionic liquid confined between metallic interfaces

Physical Chemistry Chemical Physics 22 (19),
10786-10791
(2020);

doi:10.1039/d0cp00409j

Structure and Dynamics of Solid/Liquid Interfaces

Surface and Interface Science: Volume 7: Liquid and Biological Interfaces Volume 7 (Chapter 50),
143-193
(2020);

doi:10.1002/9783527680597.ch50

Surface Charges at the CaF 2 /Water Interface Allow Very Fast Intermolecular Vibrational‐Energy Transfer

Angewandte Chemie International Edition 59 (31),
13116-13121
(2020);

doi:10.1002/anie.202004686

Oberflächenladungen an der CaF 2 ‐Wasser‐Grenzfläche erlauben eine sehr schnelle intermolekulare Übertragung von Schwingungsenergie

Angewandte Chemie 132 (31),
13217-13222
(2020);

doi:10.1002/ange.202004686

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

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

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
- trr146itwS@-ZixdwFLTcquni-mainz.de