Computational Materials Design - Batteries, Solid-State Ionics, and Catalysis
FOCUS · K12 ·
Presentations
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<i>Ab Initio </i>Prediction of Metal Phosphide Anode Materials for Li and Beyond Li Batteries
ORAL
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Presenters
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Angela Harper
- Physics, University of Cambridge
Authors
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Angela Harper
- Physics, University of Cambridge
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Kent Griffith
- Chemistry, University of Cambridge
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Matthew Evans
- Physics, University of Cambridge
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Andrew Morris
- Materials and Metallurgy, University of Birmingham
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Design of Porous Topological Semimetal Carbon for Li-ion Battery Anode
ORAL
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Presenters
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Qiang Sun
- Peking University
- Peking Univ
Authors
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Qiang Sun
- Peking University
- Peking Univ
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Fast screening of solid-state lithium-ion conductors
ORAL
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Presenters
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Leonid Kahle
- Theory and Simulation of Materials, EPFL
Authors
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Leonid Kahle
- Theory and Simulation of Materials, EPFL
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Aris Marcolongo
- Theory and Simulation of Materials, EPFL
- THEOS and MARVEL, École Polytechnique Fédérale de Lausanne
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Nicola Marzari
- STI IMX THEOS , École Polytechnique Fédérale de Lausanne
- Theory and Simulation of Materials, EPFL
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Disorder, Frustration, and Correlation in Polyborane Solid Electrolytes from First-principles Computations
COFFEE_KLATCH · Invited
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Authors
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Joel Varley
- Materials Science Division, Lawrence Livermore National Laboratory,
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Intercalation of Lithium into Graphite: Unraveling Interfacial Effects Using First Principles Molecular Dynamics
ORAL
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Presenters
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Tuan Anh Pham
- Lawrence Livermore Natl Lab
- Lawrence Livermore National Laboratory
Authors
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Tuan Anh Pham
- Lawrence Livermore Natl Lab
- Lawrence Livermore National Laboratory
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Amit Samanta
- Lawrence Livermore Natl Lab
- Lawrence Livermore National Laboratory
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mitchell ong
- Lawrence Livermore Natl Lab
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Kyoung Kweon
- Lawrence Livermore Natl Lab
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Vincenzo Lordi
- Lawrence Livermore Natl Lab
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John Pask
- Lawrence Livermore Natl Lab
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Superionic Diffusion Through Frustrated Energy Landscape
ORAL
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Presenters
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Davide Di Stefano
- Université catholique de Louvain
Authors
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Davide Di Stefano
- Université catholique de Louvain
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Anna Miglio
- Institute of Condensed Matter and Nanoscience, ETSF, Université Catholique de Louvain
- Université catholique de Louvain
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Koen Robeyns
- Université catholique de Louvain
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Yaroslav Filinchuk
- Université catholique de Louvain
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Marine Lechartier
- Toyota Motor Europe
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Anatoliy Senyshyn
- Heinz Maier-Leibnitz Center, Technical University Munich
- Technische Universitaet Muenchen
- Heinz Maier-Leibnitz Zentrum, Technische Universitat Munchen
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Hiroyuki Ishida
- Toray Research Center Inc.
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Stefan Spannenberger
- Philipps-Universitaet Marburg
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Bernhard Roling
- Philipps-Universitaet Marburg
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Denise Prutsch
- Graz University of Technology
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Daniel Rettenwander
- Graz University of Technology
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Martin Wilkening
- Graz University of Technology
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Yuki Katoh
- Toyota Motor Europe
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Geoffroy Hautier
- Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain
- Univ Catholique de Louvain
- IMCN, Université Catholique de Louvain
- Université catholique de Louvain
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High-throughput Catalysts Screening of Layered Double Hydroxides for Oxygen Evolution and Reduction Reactions
ORAL
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Presenters
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Zhenghang Zhao
- Chemical Engineering, Stanford University
Authors
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Zhenghang Zhao
- Chemical Engineering, Stanford University
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Ambarish Kulkarni
- Chemical Engineering, Stanford University
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Michal Bajdich
- SLAC National Accelerator Laboratory
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Jens Norskov
- Chemical Engineering, Stanford University
- Chemical Engineering, Stanford Univ
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Boosting the Ionic Conductivity in Sodium-Rich Antiperovskites Using Cluster Ions
ORAL
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Presenters
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Hong Fang
- Virginia Commonwealth University
Authors
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Hong Fang
- Virginia Commonwealth University
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Purusottam Jena
- Virginia Commonwealth University
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Computational Design of Defect-engineered Ca(OH)<sub>2</sub> Monolayer for CO<sub>2</sub> Capture
ORAL
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Presenters
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Ongun Ozcelik
- Princeton University
Authors
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Ongun Ozcelik
- Princeton University
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Kai Gong
- Princeton University
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Claire White
- Princeton University
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Discovery of new 1D electrides by coupling materials database searches and first-principles analysis
ORAL
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Presenters
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Mina Yoon
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
- Oak Ridge National Laboratory
Authors
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Mina Yoon
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
- Oak Ridge National Laboratory
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Changwon Park
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
- Department of Physics and Astronomy, University of Tennessee, Knoxville
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Sung Wng Kim
- Department of Energy Science, Sungkyunkwan University
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Jack Lasseter
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
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A First-Principles High-Throughput Search for Layered Sulfides for CO2 Reduction Photocatalysis
ORAL
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Presenters
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Elizabeth Peterson
- Department of Physics, University of California - Berkeley
Authors
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Elizabeth Peterson
- Department of Physics, University of California - Berkeley
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Sebastian Reyes-Lillo
- Departamento de Ciencias Físicas, Universidad Nacional Andre Bello
- Departamento de Ciencias Fisicas, Universidad Andres Bello
- Departamento de Ciencias Fisicas UNAB; Molecular Foundry LBNL
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John Gregoire
- Joint Center for Artificial Photosynthesis, Caltech
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Jeffrey Neaton
- Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California, Berkeley; Kavli Energy Nanosciences Institute at Berkeley
- Physics, University of California, Berkeley; Lawrence Berkeley National Laboratory
- Department of Physics, University of California
- Univ of California - Berkeley
- Lawrence Berkeley Natl Lab
- Materials Science Division, Lawrence Berkeley National Laboratory
- Molecular Foundry, Lawrence Berkeley National Lab
- Physics, University of California, Berkeley
- Department of Physics UCB; Molecular Foundry LBNL; Kavli ENSI
- Lawrence Berkeley National Laboratory
- Department of Physics, Univ of California - Berkeley
- Lawrence Berkeley National Lab and University of California - Berkeley
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Continuum Model of Gas Uptake for Inhomogeneous Fluids for High-Throughput Materials Discovery
ORAL
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Presenters
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Yungok Ihm
- Pohang Univ of Sci & Tech
Authors
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Yungok Ihm
- Pohang Univ of Sci & Tech
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Valentino Cooper
- Oak Ridge National Lab
- Oak Ridge National Laboratory
- Materials Science & Technology Division, Oak Ridge National Lab
- Materials Science and Technology Division, Oak Ridge National Lab
- ORNL
- Materials Science and Technology Division, Oak Ridge National Laboratory
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Lukas Vlcek
- ORNL
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Pieremanuele Canepa
- Wake Forest University
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Timo Thonhauser
- Wake Forest University
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Ji Hoon Shim
- Chemistry , POSTECH
- Pohang Univ of Sci & Tech
- Department of Chemistry, Pohang University of Science and Technology
- POSTECH
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James Morris
- ORNL
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First-Principles investigation of Single Layer of Pt on Graphene
ORAL
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Presenters
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Seung Soon Jang
- School of Materials Science and Engineering, Georgia Institute of Technology
- Georgia Inst of Tech
Authors
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Ji Il Choi
- School of Materials Science and Engineering, Georgia Institute of Technology
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Faisal Alamgir
- School of Materials Science and Engineering, Georgia Institute of Technology
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Seung Soon Jang
- School of Materials Science and Engineering, Georgia Institute of Technology
- Georgia Inst of Tech
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