Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session E56: Computational Design and Discovery of Novel Materials

Focus Live

Show Abstracts

Sponsoring Units: DMP DCOMP
Chair: Benjamin Williams, Norweigan University of Science and Technology

Tuesday, March 16, 2021 8:00AM - 8:12AM Live		E56.00001: Feature Selection for Hybrid Interfaces: Predicting the Interface Dipole from Molecular Properties Johannes Cartus, Andreas Jeindl, Lukas Hörmann, Oliver T. Hofmann
Tuesday, March 16, 2021 8:12AM - 8:24AM Live		E56.00002: Mesoscopic modeling of disordered morphologies of blends and block-copolymers for light-emitting diodes Jianrui Zhang, Kurt Kremer, Jasper Michels, Kostas Daoulas
Tuesday, March 16, 2021 8:24AM - 9:00AM Live		E56.00003: New Horizons for Materials Research Invited Speaker: Claudia Draxl
Tuesday, March 16, 2021 9:00AM - 9:12AM Live		E56.00004: Learning the electronic density of states in condensed matter Chiheb Ben Mahmoud, Andrea Anelli, Gabor Csanyi, Michele Ceriotti
Tuesday, March 16, 2021 9:12AM - 9:24AM Live		E56.00005: Computational investigation of new topological candidate showing multiple Dirac crossings near Fermi Energy Joshua Steier, Jack Howard, Cornelia Jerresand, Kalani Hettiarachchilage, Neel Haldolaarachchige
Tuesday, March 16, 2021 9:24AM - 9:36AM Live		E56.00006: Developing Design Rules for Organic Mixed Ion-Electron Conducting Polymers with Coarse-Grained Molecular Dynamics Aditi Khot, Brett Savoie
Tuesday, March 16, 2021 9:36AM - 10:12AM Live		E56.00007: Marshak Lectureship (2021): Tuning the morphology, charge and activity of nanocatalysts by support doping Invited Speaker: Shobhana Narasimhan
Tuesday, March 16, 2021 10:12AM - 10:24AM Live		E56.00008: Machine learning prediction of defect formation energies Vinit Sharma, Pankaj Kumar, Pratibha Dev, Ghanshyam Pilania
Tuesday, March 16, 2021 10:24AM - 10:36AM Live		E56.00009: Discovery of Colloidal Assembly Pathways via Manifold Learning of Energy Landscapes Md Nishan Parvez, Mehdi Zanjani
Tuesday, March 16, 2021 10:36AM - 10:48AM Live		E56.00010: Machine Learning Accelerated Discovery of Mixed Anion Materials Jiahong Shen, Cheol Park, Jiangang He, Christopher Wolverton
Tuesday, March 16, 2021 10:48AM - 11:00AM On Demand		E56.00011: Simulation of drug-like molecules by computational protein-ligand docking for inhibiting the undesired dimerization of Interferon Regulatory Factor (IRF3) proteins Zahra Ghiasi, Sumit Sharma

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Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session E56: Computational Design and Discovery of Novel Materials

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