Publications2016
The Cassie-Wenzel transition of fluids on nanostructured substrates: Macroscopic force balance versus microscopic density-functional theory
The Journal of Chemical Physics145 (13),134703 (2016);
doi:10.1063/1.4963792
Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory
Surface Science644,113-121 (2016);
doi:10.1016/j.susc.2015.09.017
Preface: Special Issue on Structure in Glassy and Jammed Systems
Journal of Statistical Mechanics: Theory and Experiment2016 (5),054045 (2016);
doi:10.1088/1742-5468/2016/05/054045
Droplets pinned at chemically inhomogenous substrates: A simulation study of the two-dimensional Ising case
Physical Review E93 (5), (2016);
doi:10.1103/physreve.93.052805
Oscillatory interaction between two like-charged nanoparticles induced by polyelectrolyte brush-solvent interface
Journal of Polymer Science Part B: Polymer Physics54 (15),1458-1468 (2016);
doi:10.1002/polb.24036
Polydisperse Polymer Brushes: Internal Structure, Critical Behavior, and Interaction with Flow
Macromolecules49 (24),9665-9683 (2016);
doi:10.1021/acs.macromol.6b02026
Gold Nanorods as Plasmonic Sensors for Particle Diffusion
The Journal of Physical Chemistry Letters,4951-4955 (2016);
doi:10.1021/acs.jpclett.6b02165
Polydisperse hard spheres: crystallization kinetics in small systems and role of local structure
J. Stat. Mech.2016 (8),084007 (2016);
doi:10.1088/1742-5468/2016/8/084007
Nucleation pathway and kinetics of phase-separating active Brownian particles
Soft Matter12 (24),5257-5264 (2016);
doi:10.1039/c6sm00485g
Numerical reduction of self-consistent field models of macromolecular systems
Proc. Appl. Math. Mech.16,915-916 (2016);
doi:10.1002/pamm.201610446
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations
J. Chem. Theory Comput.12 (7),3030-3039 (2016);
doi:10.1021/acs.jctc.6b00242
Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations
The European Physical Journal Special Topics225 (8-9),1505-1526 (2016);
doi:10.1140/epjst/e2016-60151-6
Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials
J. Chem. Theory Comput.12 (8),3441-3448 (2016);
doi:10.1021/acs.jctc.6b00205
Determining Factors for the Unfolding Pathway of Peptides, Peptoids, and Peptidic Foldamers
The Journal of Physical Chemistry B120 (40),10433-10441 (2016);
doi:10.1021/acs.jpcb.6b06784
Revisiting the droplet simulation approach to derive force-field parameters for water on molybdenum disulfide from wetting angle measurements
The Journal of Chemical Physics145 (16),164705 (2016);
URL: http://scitation.aip.org/content/aip/journal/jcp/145/16/10.1063/1.4966215 doi:10.1063/1.4966215
Deduplication Potential of HPC Applications' Checkpoints
in IEEE Int. Conf. on Cluster Computing (Cluster'16),Pages413--422,IEEE Press (2016);
A new force field including charge directionality for TMAO in aqueous solution
J. Chem. Phys.145,064103 (2016);
doi:10.1063/1.4960207
Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface
J. Phys. Chem. C120 (33),18665–18673 (2016);
doi:10.1021/acs.jpcc.6b06371
Energy dissipative characteristic schemes for the diffusive Oldroyd-B viscoelastic fluid
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS81,523-557 (2016);
URL: wileyonlinelibrary.com doi:10.1002/fld.4195
Comparison of Different TMAO Force Fields and Their Impact on the Folding Equilibrium of a Hydrophobic Polymer
The Journal of Physical Chemistry B120 (34),8757-8767 (2016);
doi:10.1021/acs.jpcb.6b04100
Study of Hydrophobic Clustering in Partially Sulfonated Polystyrene Solutions with a Systematic Coarse-Grained Model
Macromolecules49 (19),7571-7580 (2016);
doi:10.1021/acs.macromol.6b01132
Comparison of iterative inverse coarse-graining methods
The European Physical Journal Special Topics225 (8-9),1323-1345 (2016);
doi:10.1140/epjst/e2016-60120-1
Computational materials discovery in soft matter
APL Mat4,053101 (2016);
doi:10.1063/1.4943287
Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields
The European Physical Journal Special Topics225 (8-9),1373-1389 (2016);
doi:10.1140/epjst/e2016-60114-5
Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information
The Journal of Chemical Physics144 (5),051102 (2016);
doi:10.1063/1.4941455
Comparison of systematic coarse-graining strategies for soluble conjugated polymers
Eur. Phys. J. Spec. Top.225,1441-1461, (2016);
doi:10.1140/epjst/e2016-60154-9
Computing bulk and shear viscosities from simulations of fluids with dissipative and stochastic interactions
The Journal of Chemical Physics144 (20),204104 (2016);
doi:10.1063/1.4950760
A hybrid particle-continuum resolution method and its application to a homopolymer solution
The European Physical Journal Special Topics225 (8-9),1527-1549 (2016);
doi:10.1140/epjst/e2016-60096-8
Contact
- Scientific Coordinator of the TRR 146
- Niklas Litzenberger
- Staudingerweg 9
- D-55128 Mainz
- trr146XYK-eSjqH@ybcgBNzwuni-mainz.de