# Publications 2018

Mapping onto Ideal Chains Overestimates Self-Entanglements in Polymer Melts

ACS Macro Letters 7 (6),
757-761
(2018);

doi:10.1021/acsmacrolett.8b00210

Solid-Liquid and Solid-Solid Phase Diagrams of Self-Assembled Triblock Janus Nanoparticles from Solution

J. Phys. Chem. C 122,
9235–9244
(2018);

doi:10.1021/acs.jpcc.8b02043

Local bond order parameters for accurate determination of crystal structures in two and three dimensions

Phys. Chem. Chem. Phys. 20,
27059-27068
(2018);

doi:10.1039/C8CP05248D

Molecular Structure and Multi-Body Interactions in Silica-Polystyrene Nanocomposites

Nanoscale 10,
21656–21670
(2018);

doi:10.1039/C8NR05135F

Static and dynamic scaling behavior of a polymer melt model with triple-well bending potential

Journal of Polymer Science Part B: Polymer Physics 56 (20),
1376-1392
(2018);

doi:10.1002/polb.24721

Ewald sum for hydrodynamic interactions of rigid spherical microswimmers

The Journal of Chemical Physics 149 (14),
144110
(2018);

doi:10.1063/1.5045274

Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential

Nature Communications 9 (1),
(2018);

doi:10.1038/s41467-018-03137-8

Increased Acid Dissociation at the Quartz/Water Interface

The Journal of Physical Chemistry Letters 9 (9),
2186-2189
(2018);

doi:10.1021/acs.jpclett.8b00686

Dynamical heterogeneities of rotational motion in room temperature ionic liquids evidenced by molecular dynamics simulations

The Journal of Chemical Physics 148 (19),
193811
(2018);

doi:10.1063/1.5005143

A Microscopic Interpretation of Pump–Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics

The Journal of Physical Chemistry B 122 (25),
6604-6609
(2018);

doi:10.1021/acs.jpcb.8b04159

Atypical titration curves for GaAl12 Keggin-ions explained by a joint experimental and simulation approach

The Journal of Chemical Physics 148 (22),
222836
(2018);

doi:10.1063/1.5024201

A set-up for simultaneous measurement of second harmonic generation and streaming potential and some test applications

Journal of Colloid and Interface Science 529,
294-305
(2018);

doi:10.1016/j.jcis.2018.06.017

Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale

Surface Science 677,
271-277
(2018);

doi:10.1016/j.susc.2018.07.006

Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment

Journal of Chemical Theory and Computation 14 (9),
4928-4937
(2018);

doi:10.1021/acs.jctc.8b00466

Fluctuations, Finite-Size Effects and the Thermodynamic Limit in Computer Simulations: Revisiting the Spatial Block Analysis Method

Entropy 20 (4),
222
(2018);

doi:10.3390/e20040222

Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations

The European Physical Journal E 41 (5),
(2018);

doi:10.1140/epje/i2018-11675-x

Spatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense Fluids

Journal of Chemical Theory and Computation 14 (7),
3409-3417
(2018);

doi:10.1021/acs.jctc.8b00002

Finite-size integral equations in the theory of liquids and the thermodynamic limit in computer simulations

Molecular Physics 116 (21-22),
3301-3310
(2018);

doi:10.1080/00268976.2018.1482429

Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding

The Journal of Chemical Physics 148 (4),
044109
(2018);

doi:10.1063/1.5010435

Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding

The Journal of Chemical Physics 148 (4),
044109
(2018);

doi:10.1063/1.5010435

Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations

J. Chem. Phys. 149,
244114
(2018);

doi:10.1063/1.5064369

Intrinsic conformational preferences and interactions in alpha-synuclein fibrils: Insights from molecular dynamics simulations

J. Chem. Theory Comp. 14,
3298-3310
(2018);

doi:10.1021/acs.jctc.8b00183

Cosolute effects on polymer hydration drive hydrophobic collapse

J. Phys. Chem. B 122,
3587-3595
(2018);

doi:10.1021/acs.jpcb.7b10780

Addressing the temperature transferability of structure based coarse graining models

Phys.Chem.Chem.Phys 20,
6617-6628
(2018);

doi:10.1039/c7cp08246k

Curvature as a Guiding Field for Patterns in Thin Block Copolymer Films

Physical Review Letters 121 (8),
(2018);

doi:10.1103/physrevlett.121.087801

Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models

Soft Matter 14 (46),
9368-9382
(2018);

doi:10.1039/c8sm01817k

Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics

Physical Review Letters 121 (25),
(2018);

doi:10.1103/physrevlett.121.256002

Phase transitions in single macromolecules: Loop-stretch transition versus loop adsorption transition in end-grafted polymer chains

The Journal of Chemical Physics 148 (4),
044903
(2018);

doi:10.1063/1.5013346

Existence of global weak solutions to the kinetic Peterlin model

Nonlinear Analysis: Real World App. 44,
465-478
(2018);

URL: https://www.sciencedirect.com/science/article/pii/S1468121818305480?via%3Dihub

doi:https://doi.org/10.1016/j.nonrwa.2018.05.016

Understanding three-body contributions to coarse-grained force fields

Physical Chemistry Chemical Physics 20 (34),
22387-22394
(2018);

URL: http://dx.doi.org/10.1039/C8CP00746B

doi:10.1039/c8cp00746b

Tuning Transition Properties of Stimuli-Responsive Brushes by Polydispersity

Advanced Functional Materials 28 (49),
1800745
(2018);

doi:10.1002/adfm.201800745

Molecular Structure and Multi-Body Potential of Mean Force in Silica-Polystyrene Nanocomposites

Nanoscale,
(2018);

doi:10.1039/c8nr05135f

Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment

Journal of Chemical Theory and Computation 14 (9),
4928-4937
(2018);

doi:10.1021/acs.jctc.8b00466

A fundamental catalytic difference between zinc and manganese dependent enzymes revealed in a bacterial isatin hydrolase

Scientific Reports 8 (1),
(2018);

doi:10.1038/s41598-018-31259-y

Structural Origin of Metal Specificity in Isatin Hydrolase from Labrenzia aggregata Investigated by Computer Simulations

Chemistry - A European Journal 24 (20),
5074-5077
(2018);

doi:10.1002/chem.201705159

Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers

Biochemical and Biophysical Research Communications 498 (2),
327-333
(2018);

doi:10.1016/j.bbrc.2017.10.132

Convergence of a mixed finite element finite volume scheme for the isentropic Navier-Stokes system via dissipative measure-valued solutions

Found. Comput. Math. 18 ,
703–730
(2018);

doi: DOI: 10.1007/s10208-017-9351-2

Asymptotic preserving error estimates for numerical solutions of compressible Navier-Stokes equations in the low Mach number regime

SIAM Multiscale Model. Simul. 16 (1),
150–183
(2018);

URL: https://epubs.siam.org/doi/10.1137/16M1094233

Unfolding dynamics of small peptides biased by constant mechanical forces

Molecular Systems Design & Engineering,
(2018);

doi:10.1039/c7me00080d

## Contact

- Scientific Coordinator of the TRR 146
- Dr. Giovanni Settanni
- Staudingerweg 9
- D-55128 Mainz
- trr146dGOyFhxShR@Sduni-mainz.de