Simulation of Energy Materials from Atomistic to Continuum Scales

• 494 • Novel concept for an optimal solar cell based on self-assembling organic molecules > S. Stefan KRANER (Konstanz) 4:30 PM • 456 • „Interplay of domain structure, phase transitions and functional responses in ferroelectric BaTiO3" > A. Anna GRÜNEBOHM (Bochum) 5:00 PM • 847 • Ferroelectric 90° domain wall migration and free energy in BaTiO3 via molecular dynamics simulations > H. Hikaru AZUMA (Nukata-Gun) 5:15 PM • 557 • Dislocation effects on the inversion of ferroelectric polarization in BaTiO3 using a graph neural network potential > G. Genki DEGUCHI (Nagoya, Aichi) 5:30 PM • 714 • A phase-field model for ferroelectrics with defects configured by molecular dynamics > D. Dilshod DURDIEV (Fuerth) 5:45 PM • 1179 • Hot carriers in metal halide perovskites: the cold background effect > T. Tim FABER (Beetsterzwaag) 6:00 PM • 1070 • Using Molecular Dynamics simulations as a tool to better understand reactive multilayers > F. Fabian SCHWARZ (Zürich)