Molekulardynamik-Simulationen komplexer Systeme mit hochdimensionalen neuronalen Netzen

• Antragsteller: Professor Dr. Jörg Behler
• Fachliche Zuordnung: Theoretische Chemie: Elektronenstruktur, Dynamik, Simulation
• Förderung: Förderung von 2016 bis 2020
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 329898176

• Erstellungsjahr: 2019

Keine Zusammenfassung vorhanden

Projektbezogene Publikationen (Auswahl)

• First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems. Angewandte Chemie, International Edition, Vol. 56. 2017, Issue 42, pp. 12828-12840.
  Behler, Jörg
  
• Proton Transfer Mechanisms at the Water-ZnO Interface: The Role of Presolvation. Journal of Physical Chemistry Letters, Vol. 8. 2017, Issue 7, pp. 1476–1483.
  Quaranta, Vanessa; Hellström, Matti & Behler, Jörg
  
• Proton-Transfer-Driven Water Exchange Mechanism in the Na+ Solvation Shell. Journal of Physical Chemistry B, Vol. 121. 2017, Issue 16, pp. 4184–4190.
  Hellström, Matti & Behler, Jörg
  
• Maximally Resolved Anharmonic OH Vibrational Spectrum of the Water/ZnO(10-10) Interface from a High-Dimensional Neural Network Potential. Journal of Chemical Physics, Vol. 148. 2018, Issue 24, 241720.
  Quaranta, Vanessa; Hellström, Matti; Behler, Jörg; Kullgren, Jolla; Mitev, Pavlin D. & Hermansson, Kersti
  
• Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations. Journal of Physical Chemistry B, Vol. 122. 2018, Issue 44, pp. 10158–10171.
  Hellström, Matti; Ceriotti, Michele & Behler, Jörg
  
• Structure and Dynamics of the Liquid-Water/Zinc-Oxide Interface from Machine Learning Potential Simulations. Journal of Physical Chemistry C, Vol. 123.2019, Issue 2, pp. 1293–1304.
  Quaranta, Vanessa; Behler, Jörg & Hellström, Matti
  
• Ab initio Thermodynamics of Liquid and Solid Water. PNAS, Vol. 116. 2019 no. 4, pp. 1110-1115.
  Cheng, Bingqing; Engel, Edgar A.; Behler, Jörg; Dellago, Christoph & Ceriotti, Michele
  
• From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5. Journal of Chemical Theory and Computation, Vol. 15. 2019, Issue 6, pp. 3793-3809.
  Eckhoff, Marco & Behler, Jörg
  
• One-Dimensional vs. Two-Dimensional Proton Transport Processes at Solid-Liquid Zinc-Oxide-Water Interfaces. Chemical Science, Vol. 10. 2019, pp. 1232-1243.
  Hellström, Matti; Quaranta, Vanessa & Behler, Jörg
  
• Parallel Multi-Stream Training of High-Dimensional Neural Network Potentials. Journal of Chemical Theory and Computation, Vol. 15. 2019, Issue 5, pp. 3075–3092.
  Singraber, Andreas; Morawietz, Tobias; Behler, Jörg & Dellago, Christoph