Molecular Crystal Structure Prediction and Polymorphism

Presentations

• Towards in silico design of organic photomechanical materials

  ORAL · Invited

  March 4, 2024, 9:00 AM – March 4, 2024, 9:36 AM

  Publication: 1. "A theoretical framework for the design of molecular crystal engines." C. Cook, W. Li, B. Lui, T. Gately, R. Al-Kaysi, L. Mueller, C. Bardeen, and G. Beran. Chem. Sci. 14, 937-949 (2023). DOI: 10.1039/D2SC05549J
  2. "Organic Crystal Packing Is Key to Determining the Photomechanical Response" C. Cook, C. Perry, and G. Beran. J. Phys. Chem. Lett. 14, 6823-6831 (2023). DOI: 10.1021/acs.jpclett.3c01676
  3. "Understanding the impact of halogenation on the crystalline photomechanical response properties of 9-anthracene carboxylic acid from first-principles" C. Perry and G. Beran. Cryst. Growth Des., in press (2023). DOI: 10.1021/acs.cgd.3c00989

  Presenters

  • Gregory Beran

    University of California, Riverside

  Authors

  • Gregory Beran

    University of California, Riverside

  View abstract →

• Topology, Molecular Simulation, and Machine Learning as Routes to Predicting Structure and Phase Behavior in Molecular Crystals

  ORAL · Invited

  March 4, 2024, 9:36 AM – March 4, 2024, 10:12 AM

  Publication: N. Galanakis, M. E. Tuckerman, "Topological Crystal Structure Prediction". Nature Communications (under review).

  Presenters

  • Mark E Tuckerman

    New York University (NYU), New York Univ NYU

  Authors

  • Mark E Tuckerman

    New York University (NYU), New York Univ NYU

  View abstract →

• Structure Prediction and Discovery of Molecular Crystals with Enhanced Electronic Properties

  ORAL · Invited

  March 4, 2024, 10:12 AM – March 4, 2024, 10:48 AM

  Publication: J. Phys. Chem. A 124, 10330 (2020); Computer Physics Communications 250, 107170 (2020); J. Chem. Theory Comput. 14, 2246 (2018); Cryst Eng Comm 23, 6023-6038 (2021); Chem. Mater. 35, 1373 (2023);

  Presenters

  • Noa Marom

    Carnegie Mellon University

  Authors

  • Noa Marom

    Carnegie Mellon University

  View abstract →

• Digital Chemistry in Action: Insights on Controlling Polymorphism at EMD

  ORAL · Invited

  March 4, 2024, 10:48 AM – March 4, 2024, 11:24 AM

  Presenters

  • Jan Brandenburg

    Head of Digital Chemistry, Group Science & Technology Office, Meck/EMD

  Authors

  • Jan Brandenburg

    Head of Digital Chemistry, Group Science & Technology Office, Meck/EMD

  View abstract →

• Multimer Embedding Methods: Molecular Crystals and Beyond

  ORAL · Invited

  March 4, 2024, 11:24 AM – March 4, 2024, 12:00 PM

  Presenters

  • Adrian Daniel Boese

    University of Graz

  Authors

  • Adrian Daniel Boese

    University of Graz

  • Johannes Hoja

    University of Graz

  • Alexander List

    University of Graz

  View abstract →