Genarris 2.0 Beta is now available for download! This version is packed with awesome new features:
- The code has been updated to Python 3 with mpi4py parallelization
- A machine learned model for estimating the molecular crystal volume from the single molecule structure
- Structure generation in special Wyckoff positions of space groups
- Fast and rigorous hierarchical structure checks
- Special settings for strong hydrogen bonds
- Seamless execution of user-defined procedure lists
- A new “Robust” workflow for clustering and down-selection
[Note: users that registered on the old website will have to re-register on this new website to download]
Congratulations to Xiaopeng Wang on finishing his postdoc and starting a faculty position at the Institute of Frontier and Interdisciplinary Science in the Qingdao Campus of Shandong University in China!
Welcome new PhD student Dana O’Connor and new MS students Yun-Ting Hsieh, Siyu Gao, and Shengjie Fu!
This Fall catch Noa at:
- Materials Science & Technology (MS&T) 2019
- Rational Solid Form Design and Development Summit (RSFD)
- 2019 AIChE Annual Meeting
Noa is co-organizing the 2020 APS March Meeting Focus Topic “van der Waals Interactions in Molecules, Materials, and Complex Environments” with Robert DiStasio (Cornell University) and Matthias Scheffler (Fritz Haber Institute of the Max Planck Society):
van der Waals (vdW) interactions play a central role in determining the stability, structure, and function of systems throughout biology, chemistry, physics, and materials science. Arising from coupled instantaneous charge fluctuations in matter, these non-bonded interactions are quantum mechanical in nature and therefore pose a substantial challenge to both theory and experiment. This focus session will cover state-of-the-art theoretical and experimental approaches for gaining a fundamental understanding of vdW interactions in a range of systems spanning molecules (e.g., intra- and inter-molecular vdW interactions, molecular dimers and clusters), materials (e.g., molecular crystals, insulators, semiconductors, metals, surfaces), as well as complex environments (e.g., in the presence of solvent, electromagnetic fields, finite thermodynamic conditions).
Please submit your abstracts!
Noa is co-organizing the UCLA Institute for Pure and Applied Mathematics (IPAM) workshop “Theory and Computation for 2D Materials” with Pilar Ariza (University of Sevilla), Eric Cances (École Nationale des Ponts-et-Chaussées), Efthimios (Tim) Kaxiras (Harvard University), Mitchell Luskin (University of Minnesota), Dionisios Margetis (University of Maryland), and Michael Weinstein (Columbia University):
The unique electronic, optical, and mechanical properties of 2D materials have sparked an extraordinary level of experimental, theoretical, and computational activity in the materials science and physics communities. Interest in the mathematics community has recently emerged to develop rigorous foundations, improved models, and computational methods. This IPAM workshop will enable exchanges among the mathematics community and the theoretical and computational materials science and physics communities working on 2D materials. Topics to be discussed include electronic structure, transport, plasmonics, and mechanics.
To participate, apply here