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- Max Planck SocietyDE168 papers
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- Bulgarian Academy of SciencesBG25 papers
- Swiss Federal Laboratories for Materials Science and TechnologyCH21 papers
- Monash UniversityAU19 papers
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26 papers · 1 filter
Pump-Push-Probe for Ultrafast All-Optical Switching: The Case of a Nanographene Molecule
Giuseppe M. Paterno, Luca Moretti, Alex J. Barker +6
In the last two decades, the three-beams pump-push-probe (PPP) technique has become a well-established tool for investigating the multidimensional configurational space of a molecu…
A coarse-grained polymer model for studying the glass transition
Hsiao-Ping Hsu, Kurt Kremer
To study the cooling behavior and the glass transition of polymer melts in bulk and with free surfaces a coarse-grained weakly semi-flexible polymer model is developed. Based on a…
Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations
Tanja Kling, Felix Kling, Davide Donadio
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent…
Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics
Joseph F. Rudzinski, Marc Radu, Tristan Bereau
Discrete-space kinetic models, i.e., Markov state models, have emerged as powerful tools for reducing the complexity of trajectories generated from molecular dynamics simulations.…
Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP
Jens Wehner, Lothar Brombacher, Joshua Brown +6
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation…
Reversible magnetomechanical collapse: virtual touching and detachment of rigid inclusions in a soft elastic matrix
Mate Puljiz, Shilin Huang, Karl A. Kalina +5
Soft elastic composite materials containing particulate rigid inclusions in a soft elastic matrix are candidates for developing soft actuators or tunable damping devices. The possi…