Publications2018
Existence and uniqueness of global classical solutions to a two dimensional two species cancer invasion haptotaxis model
Discrete & Continuous Dynamical Systems - B23 (10),4397-4431 (2018);
doi:10.3934/dcdsb.2018169
Flow Behavior of Chain and Star Polymers and Their Mixtures
Polymers10 (6),599 (2018);
doi:10.3390/polym10060599
Asymptotic Preserving Error Estimates for Numerical Solutions of Compressible Navier--Stokes Equations in the Low Mach Number Regime
Multiscale Modeling & Simulation16 (1),150-183 (2018);
doi:10.1137/16m1094233
Nematic order in solutions of semiflexible polymers: Hairpins, elastic constants, and the nematic-smectic transition
The Journal of Chemical Physics149 (17),174909 (2018);
doi:10.1063/1.5049630
Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension
The Journal of Chemical Physics148 (22),224102 (2018);
doi:10.1063/1.5025394
Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case
The Journal of Chemical Physics148 (11),114701 (2018);
doi:10.1063/1.5016612
Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case
The Journal of Chemical Physics148 (11),114701 (2018);
doi:10.1063/1.5016612
Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling
The Journal of Chemical Physics148 (12),124110 (2018);
doi:10.1063/1.5016277
Atomistic and Coarse-Grained Modeling of the Adsorption of Graphene Nanoflakes at the Oil–Water Interface
The Journal of Physical Chemistry B122 (8),2396-2407 (2018);
doi:10.1021/acs.jpcb.7b11173
Coil–Globule Collapse of Polystyrene Chains in Tetrahydrofuran–Water Mixtures
The Journal of Physical Chemistry B122 (7),2130-2137 (2018);
doi:10.1021/acs.jpcb.7b10603
Adsorption and structure formation of semiflexible polymers on spherical surfaces
Polymer145,463-472 (2018);
doi:10.1016/j.polymer.2018.04.054
A generalization of the Carnahan–Starling approach with applications to four- and five-dimensional hard spheres
Physics Letters A382 (26),1745-1751 (2018);
doi:10.1016/j.physleta.2018.04.036
NESSie.jl – Efficient and intuitive finite element and boundary element methods for nonlocal protein electrostatics in the Julia language
Journal of Computational Science28,193-203 (2018);
doi:10.1016/j.jocs.2018.08.008
Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats
Computer Physics Communications224,198-208 (2018);
doi:10.1016/j.cpc.2017.10.016
Coupling between criticality and gelation in “sticky” spheres: a structural analysis
Soft Matter14 (27),5554-5564 (2018);
doi:10.1039/c8sm00389k
Highly controlled optical transport of cold atoms into a hollow-core fiber
New Journal of Physics20 (8),083038 (2018);
doi:10.1088/1367-2630/aad9bb
Communication: Is directed percolation in colloid-polymer mixtures linked to dynamic arrest?
The Journal of Chemical Physics148 (24),241101 (2018);
doi:10.1063/1.5037680
Mapping onto Ideal Chains Overestimates Self-Entanglements in Polymer Melts
ACS Macro Letters7 (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. C122,9235–9244 (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
Nanoscale10,21656–21670 (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 Physics56 (20),1376-1392 (2018);
doi:10.1002/polb.24721
Ewald sum for hydrodynamic interactions of rigid spherical microswimmers
The Journal of Chemical Physics149 (14),144110 (2018);
doi:10.1063/1.5045274
Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential
Nature Communications9 (1), (2018);
doi:10.1038/s41467-018-03137-8
Increased Acid Dissociation at the Quartz/Water Interface
The Journal of Physical Chemistry Letters9 (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 Physics148 (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 B122 (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 Physics148 (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 Science529,294-305 (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 Science677,271-277 (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 Computation14 (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
Entropy20 (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 E41 (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 Computation14 (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 Physics116 (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 Physics148 (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. B122,3587-3595 (2018);
doi:10.1021/acs.jpcb.7b10780
Addressing the temperature transferability of structure based coarse graining models
Phys.Chem.Chem.Phys20,6617-6628 (2018);
doi:10.1039/c7cp08246k
Curvature as a Guiding Field for Patterns in Thin Block Copolymer Films
Physical Review Letters121 (8), (2018);
doi:10.1103/physrevlett.121.087801
Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models
Soft Matter14 (46),9368-9382 (2018);
doi:10.1039/c8sm01817k
Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics
Physical Review Letters121 (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 Physics148 (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 Physics20 (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 Materials28 (49),1800745 (2018);
doi:10.1002/adfm.201800745
Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment
Journal of Chemical Theory and Computation14 (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 Reports8 (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 Journal24 (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 Communications498 (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
- Niklas Litzenberger
- Staudingerweg 9
- D-55128 Mainz
- trr146XwChqbc@rVZuvHWqZuni-mainz.de