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09:30 |
CPP 16.1 |
pyMBE: the Molecule Brewer for ESPResSo — Paola B. Torres, •David Beyer, Sebastian P. Pineda, Peter Košovan, and Pablo M. Blanco
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09:45 |
CPP 16.2 |
SiO2-water interface with long-range Charge Equilibration (Qeq) — •Kamila Savvidi, Ludwig Ahrens-Iwers, and Robert Meißner
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10:00 |
CPP 16.3 |
MAICoS: A toolkit for the Molecular Analysis of Interfacial and Confined Systems — •Henrik Stooß, Philip Loche, Adyant Agrawal, Maximilian Becker, Kira Fischer, Simon Gravelle, Marc Sauter, Philipp Stärk, Srihas Velpuri, and Alexander Schlaich
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10:15 |
CPP 16.4 |
Classical and Quantum Molecular Dynamics to Study Open Molecular Systems — •Sara Panahian Jand and Luigi Delle Site
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10:30 |
CPP 16.5 |
Physical model for magneto-mechanical behavior of magneto-active cylinders — •Mehran Roghani, Dirk Romeis, Gašper Glavan, Inna A. Belyaeva, Mikhail Shamonin, and Marina Saphiannikova
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10:45 |
CPP 16.6 |
Mixed-Resolution Force Probe Simulations — Marco Oestereich, Jürgen Gauss, and •Gregor Diezemann
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11:00 |
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30 min. break
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11:30 |
CPP 16.7 |
Exploring the Role of Ionic Liquids in Polyethylene Terephthalate Glycolysis by Molecular Dynamics Simulations — •Mohamed Nosir and Manuel A Ortuño
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11:45 |
CPP 16.8 |
Universal pairwise interatomic van der Waals potentials from dipolar polarizabilities and C6 dispersion coefficients — •Almaz Khabibrakhmanov, Dmitry Fedorov, and Alexandre Tkatchenko
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12:00 |
CPP 16.9 |
Solvation Shell Thermodynamics of Extended Hydrophobic Solutes — •Madhusmita Tripathy, Swaminath Bharadwaj, and Nico van der Vegt
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12:15 |
CPP 16.10 |
Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer — •Michele Casula, Félix Mouhat, Matteo Peria, Tommaso Morresi, Rodolphe Vuilleumier, and A. Marco Saitta
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12:30 |
CPP 16.11 |
On temperature and coordination effects in liquid water in Raman and infrared spectroscopies: Fingerprinting vibrational frequencies via molecular dynamics — Rodolphe Vuilleumier and •Ari Paavo Seitsonen
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12:45 |
CPP 16.12 |
Impact of Electrolyte Composition on Reorganization Energies — •Souvik Mitra, Diddo Diddens, and Andreas Heuer
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