1.5k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Max Planck SocietyDE168 papers
- Johannes Gutenberg University MainzDE62 papers
- Centre National de la Recherche ScientifiqueFR35 papers
- Bulgarian Academy of SciencesBG25 papers
- Swiss Federal Laboratories for Materials Science and TechnologyCH21 papers
- Monash UniversityAU19 papers
- University of BernCH19 papers
- University of SzczecinPL17 papers
- Technische Universität DarmstadtDE16 papers
- Technische Universität DresdenDE16 papers
- Institute of Physical ChemistryPL15 papers
- Goethe University FrankfurtDE13 papers
24 papers · 1 filter
Coarse-grained interaction potentials for polyaromatic hydrocarbons
O. Anatole von Lilienfeld, Denis Andrienko
Using Kohn-Sham density functional theory (KS-DFT), we have studied the interaction between various polyaromatic hydrocarbon molecules. The systems range from mono-cyclic benzene u…
Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s
G. Heimel, M. Daghofer, J. Gierschner +6
The absorption and emission spectra of most luminescent, pi-conjugated, organic molecules are the mirror image of each other. In some cases, however, this symmetry is severely brok…
Variational approach to dequantization
Ricardo A. Mosna, Ian P. Hamilton, Luigi Delle Site
We present a dequantization procedure based on a variational approach whereby quantum fluctuations latent in the quantum momentum are suppressed. This is done by adding generic loc…
Adaptive Resolution Molecular Dynamics Simulation: Changing the Degrees of Freedom on the Fly
Matej Praprotnik, Luigi Delle Site, Kurt Kremer
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular syst…
Surface Roughness and Hydrodynamic Boundary Conditions
Olga I. Vinogradova, Gleb E. Yakubov
We report results of investigations of a high-speed drainage of thin aqueous films squeezed between randomly nanorough surfaces. A significant decrease in hydrodynamic resistance f…
Solvent free model for self-assembling fluid bilayer membranes: Stabilization of the fluid phase based on broad attractive tail potentials
I. R. Cooke, M. Deserno
We present a simple and highly adaptable method for simulating coarse-grained lipid membranes without explicit solvent. Lipids are represented by one head-bead and two tail-beads,…
Entropically driven transition to a liquid-crystalline polymer globule
Christian Nowak, Vakhtang G. Rostiashvili, Thomas A. Vilgis
A self-consistent-field theory (SCFT) in the grand canonical ensemble formulation is used to study transitions in a helix-coil multiblock copolymer globule. The helices are modeled…
Flow boundary conditions for chain-end adsorbing polymer blends
X. Zhou, D. Andrienko, L. Delle Site +1
Using the phenol-terminated polycarbonate blend as an example, we demonstrate that the hydrodynamic boundary conditions for a flow of an adsorbing polymer melt are extremely sensit…
Interface mediated interactions between particles -- a geometrical approach
Martin Michael Mueller, Markus Deserno, Jemal Guven
Particles bound to an interface interact because they deform its shape. The stresses that result are fully encoded in the geometry and described by a divergence-free surface stress…
Photoemission Electron Microscopy as a tool for the investigation of optical near fields
M. Cinchetti, A. Gloskovskii, S. A. Nepjiko +3
Photoemission electron microscopy was used to image the electrons photoemitted from specially tailored Ag nanoparticles deposited on a Si substrate (with its native oxide SiO…
Attraction and unbinding of like-charged rods
Ali Naji, Axel Arnold, Christian Holm +1
We investigate the effective interaction between two like-charged rods in the regime of large electrostatic coupling parameters using both Molecular Dynamics simulation techniques…
Quantum-classical correspondence via a deformed kinetic operator
Ricardo A. Mosna, Ian P. Hamilton, Luigi Delle Site
We propose an approach to the quantum-classical correspondence based on a deformation of the momentum and kinetic operators of quantum mechanics. Making use of the factorization me…
On the upper bound of the electronic kinetic energy in terms of density functionals
L. Delle Site
We propose a simple density functional expression for the upper bound of the kinetic energy for electronic systems. Such a functional is valid in the limit of slowly varying densit…
Copolymer adsorption kinetics at a selective liquid-liquid interface: Scaling theory and computer experiment
Andrea Corsi, Andrey Milchev, Vakhtang G. Rostiashvili +1
We consider the adsorption kinetics of a regular block-copolymer of total length and block size at a selective liquid-liquid interface in the limit of strong localization.…
Self-consistent variational theory for globules
Arti Dua, Thomas A. Vilgis
A self-consistent variational theory for globules based on the uniform expansion method is presented. This method, first introduced by Edwards and Singh to estimate the size of a s…
Non-Fickian Interdiffusion of Dynamically Asymmetric Species: A Molecular Dynamics Study
Jacqueline Yaneva, Burkhard Duenweg, Andrey Milchev
We use Molecular Dynamics combined with Dissipative Particle Dynamics to construct a model of a binary mixture where the two species differ only in their dynamic properties (fricti…
Controlled DNA compaction within chromatin: the tail-bridging effect
Frank Muehlbacher, Christian Holm, Helmut Schiessel
We study the mechanism underlying the attraction between nucleosomes, the fundamental packaging units of DNA inside the chromatin complex. We introduce a simple model of the nucleo…
Dynamic surface decoupling in a sheared polymer melt
X. Zhou, D. Andrienko, L. Delle Site +1
We propose that several mechanisms contribute to friction in a polymer melt adsorbed at a structured surface. The first one is the well known disentanglement of bulk polymer chains…
Efficient tunable generic model for fluid bilayer membranes
Ira R. Cooke, Kurt Kremer, Markus Deserno
We present a model for the efficient simulation of generic bilayer membranes. Individual lipids are represented by one head- and two tail-beads. By means of simple pair potentials…
Incorporation of excluded volume correlations into Poisson-Boltzmann theory
D. Antypov, M. Barbosa, C. Holm
We investigate the effect of excluded volume interactions on the electrolyte distribution around a charged macroion. First, we introduce a criterion for determining when hard-core…
Free Energy Formalism for Particle Adsorption
Pierre Gosselin, Herve Mohrbach
The equilibrium properties of particles adsorption is investigated theoretically. The model relies on a free energy formulation which allows to generalize the Maxwell-Boltzmann des…
Microscopic and macroscopic compaction of cohesive powders
M. Morgeneyer, J. Schwedes, K. Johnson +3
A novel method to investigate the compaction behaviour of cohesive powders is presented. As a sample, a highly porous agglomerate formed by random ballistic deposition (RBD) of mic…
Effective pair interactions between colloidal particles at a nematic-isotropic interface
D. Andrienko, M. Tasinkevych, S. Dietrich
The Landau-de Gennes free energy is used to study theoretically the interaction of parallel cylindrical colloidal particles trapped at a nematic-isotropic interface. We find that t…
Apparent Persistence Length Renormalization of Bent DNA
Igor M. Kulic, H. Mohrbach, V. Lobaskin +2
We derive the single molecule equation of state (force-extension relation) for DNA molecules bearing sliding loops and deflection defects. Analytical results are obtained in the la…