Computational Materials Design and Discovery -- Structure Prediction and Optimization
FOCUS · H16 ·
Presentations
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Solving Unknown Crystal Structures in a High-Throughput Manner
ORAL
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Presenters
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Sean Griesemer
- Northwestern University
- University of Chicago
Authors
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Sean Griesemer
- Northwestern University
- University of Chicago
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Logan Ward
- Northwestern University
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Christopher Wolverton
- Northwestern University
- Northwestern Univeristy
- Materials Science and Engineering, Northwestern University
- Department of Materials Science and Engineering, Northwestern University
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Determining nanoparticle structures using FANTASTX
ORAL
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Presenters
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Isaac Malsky
- Argonne National Laboratory
Authors
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Isaac Malsky
- Argonne National Laboratory
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Spencer T Hills
- Argonne National Laboratory
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Fatih Sen
- Argonne National Laboratory
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Michael Sternberg
- Argonne National Laboratory
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Grace Lu
- Argonne National Laboratory
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Alper Kinaci
- Argonne National Laboratory
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Kendra Letchworth-Weaver
- Argonne National Laboratory
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Maria Chan
- Argonne National Lab
- Argonne National Laboratory
- Center for Nanoscale Materials, Argonne National Laboratory
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Evolutionary Niching in the GAtor Genetic Algorithm for Molecular Crystal Structure Prediction
ORAL
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Presenters
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Tim C Rose
- Carnegie Mellon University
Authors
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Tim C Rose
- Carnegie Mellon University
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Farren Curtis
- Carnegie Mellon University
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Noa Marom
- Carnegie Mellon University
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First-principles study on electrode – solid electrolyte interfaces in solid-state battery via efficient structure prediction method
ORAL
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Presenters
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Bo Gao
- Center for Materials research by Information Integration (CMI2), Research and Services Division of Materials Data and Integrated System, National Institute for Materials Scie
Authors
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Bo Gao
- Center for Materials research by Information Integration (CMI2), Research and Services Division of Materials Data and Integrated System, National Institute for Materials Scie
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Randy Jalem
- Center for Green Research on Energy and Environmental Materials & Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute
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Yanming Ma
- IInnovation Center for Computational Physics Method and Software, College of Physics, Jilin university
- State Key Laboratory of Superhard Materials, Jilin University
- Innovation Center for Computational Physics Methods and Software, College of Physics, Jilin university
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Yoshitaka Tateyama
- Center for Green Research on Energy and Environmental Materials & Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute
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An efficient algorithm for novel two-dimensional crystal structure prediction
ORAL
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Presenters
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Kisung Chae
- Korea Institute for Advanced Study
Authors
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Kisung Chae
- Korea Institute for Advanced Study
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Young-Woo Son
- Korea Institute for Advanced Study
- School of Computational Sciences, Korea Institute for Advanced Study
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From Pentagonal Geometries to Two-Dimensional Materials
ORAL
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Presenters
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Lei Liu
- Arizona State University
Authors
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Lei Liu
- Arizona State University
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Immanuella Kankam
- Arizona State University
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Houlong Zhuang
- School for Engineering of Matter, Transport & Energy, Arizona State University
- Arizona State University
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Dominant in-plane cleavage direction of CrPS<sub>4</sub>
ORAL
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Presenters
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Minwoong Joe
- School of Mechanical Engineering, Sungkyunkwan University
Authors
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Minwoong Joe
- School of Mechanical Engineering, Sungkyunkwan University
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Jinhwan Lee
- School of Mechanical Engineering, Sungkyunkwan University
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Changgu Lee
- School of Mechanical Engineering, Sungkyunkwan University
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Conformations, electronic, and mechanical properties of monolayer diamene
ORAL
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Presenters
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Tengfei Cao
- chemistry, college of staten island
Authors
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Tengfei Cao
- chemistry, college of staten island
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Angelo Bongiorno
- College of Staten Island
- chemistry, college of staten island
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Inverse Design for Self-assembly of Materials with Targeted Mechanical Properties
ORAL
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Presenters
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Pengji Zhou
- Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, USA
Authors
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Pengji Zhou
- Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, USA
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James C Proctor
- Department of Materials Science & Engineering, University of Michigan, Ann Arbor, MI, USA
- University of Michigan, Ann Arbor, MI
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Julia Dshemuchadse
- Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, USA
- University of Michigan
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Greg Van Anders
- Physics, Engineering Physics, and Astronomy, Queen's University
- Queen's University
- Department of Physics, Engineering Physics, and Astronomy, Queen's University, Kingston, ON, Canada
- Physics, Engineering Physics & Astronomy, Queen's University
- Queen’s University, Kingston, ON, Canada
- University of Michigan
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Sharon Glotzer
- Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, USA
- University of Michigan
- Chemical Engineering, University of Michigan
- Chemical Engineering, University of Michigan - Ann Arbor
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Effect of alloying concentration on the mechanical properties of B<sub>2</sub>Cr<sub>1-x</sub>Mo<sub>x</sub>
ORAL
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Presenters
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Viviana Dovale-Farelo
- West Virginia University
Authors
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Viviana Dovale-Farelo
- West Virginia University
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Pedram Tavadze
- Physics Department, West Virginia University
- West Virginia University
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Aldo H Romero
- West Virginia University
- Physics and Astronomy, West Virginia University
- Physics Department, West Virginia University
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Amorphous materials modeling and classification for low mechanical loss mirror coatings using machine learning methods
ORAL
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Presenters
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Jun Jiang
- Department of Physics and Quantum Theory Project, University of Florida
Authors
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Jun Jiang
- Department of Physics and Quantum Theory Project, University of Florida
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Maher Yazback
- Department of Physics and Quantum Theory Project, University of Florida
- University of Florida
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Alec Mishkin
- Department of Physics and Quantum Theory Project, University of Florida
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Kiran Prasai
- E. L. Ginzton Laboratory, Stanford University
- Ginzton Laboratory, Stanford University
- Applied Physics, Stanford University
- E. L. Ginzton Laboratory, Stanford
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Riccardo Bassiri
- Department of Applied Physics, Ginzton Laboratory, Stanford University, Stanford, CA, USA
- Applied Physics, Stanford University
- E. L. Ginzton Laboratory, Stanford University
- Ginzton Laboratory, Stanford University
- E. L. Ginzton Laboratory, Stanford
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Martin Fejer
- Department of Applied Physics, Ginzton Laboratory, Stanford University, Stanford, CA, USA
- Stanford University
- Applied Physics, Stanford University
- E. L. Ginzton Laboratory, Stanford University
- Ginzton Laboratory, Stanford University
- E. L. Ginzton Laboratory, Stanford
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Hai-Ping Cheng
- Department of Physics and Quantum Theory Project, University of Florida
- Department of Physics and the Quantum Theory Project, University of Florida
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Discovery of Novel Layered Heteroanionic Materials from Pauling’s Rules
ORAL
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Presenters
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Jaye Harada
- Northwestern University
Authors
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Jaye Harada
- Northwestern University
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Kenneth Poeppelmeier
- Northwestern University
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James M Rondinelli
- Northwestern University
- Northwestern university
- Department of Materials Science and Engineering, Northwestern Univ
- Materials Science and Engineering, Northwestern University
- Department of Materials Science and Engineering, Northwestern University
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Pressure-induced dimerization of the hyperkagome framework in Na<sub>3</sub>Ir<sub>3</sub>O<sub>8</sub>
ORAL
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Presenters
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Ernesto Sandoval
- Department of Physics, Applied Physics and Astronomy, Binghamton University
Authors
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Ernesto Sandoval
- Department of Physics, Applied Physics and Astronomy, Binghamton University
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Aleksey Kolmogorov
- Binghamton University
- Department of Physics, Applied Physics and Astronomy, Binghamton University
- Physics, Applied Physics and Astronomy, Binghamton University
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Fei Sun
- Center for High Pressure Science and Technology Advanced Research (HPSTAR)
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John Mitchell
- Materials Science Division, Argonne National Laboratory
- Argonne National Lab
- Argonne National Laboratory
- Material Science Division, Argonne National Lab
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Daniel Haskel
- Advanced Photon Source, Argonne National Laboratory
- Advanced Photon Source
- Argonne National Lab
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Numerical Studies of Thermal Conductivity in Functionalized Carbon Nanotubes
ORAL
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Presenters
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Alexander Kerr
- University of Oklahoma
Authors
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Alexander Kerr
- University of Oklahoma
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Kieran Mullen
- University of Oklahoma
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Daniel T. Glatzhofer
- University of Oklahoma
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Liangliang Huang
- University of Oklahoma
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ABSTRACT WITHDRAWN
COFFEE_KLATCH
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