Publications 2016
The Cassie-Wenzel transition of fluids on nanostructured substrates: Macroscopic force balance versus microscopic density-functional theory
The Journal of Chemical Physics 145 (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 Science 644,
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 Experiment 2016 (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 E 93 (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 Physics 54 (15),
1458-1468
(2016);
doi:10.1002/polb.24036
Polydisperse Polymer Brushes: Internal Structure, Critical Behavior, and Interaction with Flow
Macromolecules 49 (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 Matter 12 (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 Topics 225 (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 B 120 (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 Physics 145 (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), Pages 413--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. C 120 (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 FLUIDS 81,
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 B 120 (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
Macromolecules 49 (19),
7571-7580
(2016);
doi:10.1021/acs.macromol.6b01132
Comparison of iterative inverse coarse-graining methods
The European Physical Journal Special Topics 225 (8-9),
1323-1345
(2016);
doi:10.1140/epjst/e2016-60120-1
Computational materials discovery in soft matter
APL Mat 4,
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 Topics 225 (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 Physics 144 (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 Physics 144 (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 Topics 225 (8-9),
1527-1549
(2016);
doi:10.1140/epjst/e2016-60096-8
Contact
- Scientific Coordinator of the TRR 146
- Dr. Giovanni Settanni
- Staudingerweg 9
- D-55128 Mainz
- trr146YXM@dWLsuni-mainz.de