Computational Discovery and Design of Novel Materials V
FOCUS · F1 ·
Presentations
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Fast and accurate covalent bond predictions using perturbation theory in chemical space
ORAL
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Authors
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Kuang-Yu Chang
- University of Basel
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Anatole von Lilienfeld
- University of Basel
- Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), University of Basel
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New discovery tools for molecular materials design
ORAL
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Authors
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Heather Kulik
- MIT
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Terry Gani
- MIT
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Jon Paul Janet
- MIT
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Design of Beta Phase Mo$_{\mathrm{2}}$C Catalyst for Hydrogen Evolution Reaction via Nanoparticle Morphology Control: Insights from First Principles Methods and Kinetic Modeling
ORAL
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Authors
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Timothy T. Yang
- University of Pittsburgh
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Wissam A. Saidi
- University of Pittsburgh, Pittsburgh, PA
- University of Pittsburgh
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Direct partial oxidation of methane via single-site chemistry
ORAL
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Authors
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Arvin Kakekhani
- Stanford University
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Jens Norskov
- SUNCAT Center for Interface Science and Catalysis, Chemical Engineering, Stanford University and SLAC
- Stanford University, SLAC national accelerator laboratory
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5-fold increase of hydrogen uptake in MOF74 through linker decorations
ORAL
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Authors
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T. Thonhauser
- Wake Forest University
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S. Zuluaga
- Vanderbilt University
- Wake Forest University
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D. Harrison
- Wake Forest University
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E. Welchman
- Wake Forest University
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C. Arter
- Wake Forest University
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Macrocycles inserted in graphene: from coordination chemistry on graphene to graphitic carbon oxide.
ORAL
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Authors
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Wei Liu
- Beijing Computational Science Research Center
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Jingyao Liu
- Institute of Theoretical Chemistry, Jilin University
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Maosheng Miao
- California State University Northridge
- California State University
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Adsorbate phases of H on ZnO $(10 \overline{1}0)$ surface as a function of temperature and pressure from first principles
ORAL
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Authors
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Maria E. Stournara
- Fritz-Haber-Institut der MPG, Berlin, DE
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Sergey V. Levchenko
- Fritz-Haber-Institut der MPG, Berlin, DE
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Santiago Rigamonti
- Humboldt-Universit\"at zu Berlin, Berlin, DE
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Maria Troppenz
- Humboldt-Universit\"at zu Berlin, Berlin, DE
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Oliver T. Hofmann
- Technische Universit\"at Graz, Graz, AT
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Patrick Rinke
- Aalto University, Helsinki, FI
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Claudia Draxl
- Humboldt-Universit{\"a}t zu Berlin, Berlin, Germany
- Humboldt Universit\"{a}t zu Berlin
- Humboldt-Universit\"at zu Berlin, Berlin, DE
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Matthias Scheffler
- Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, DE
- Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, 14195 Berlin, Germany
- Fritz-Haber-Institut der MPG, Berlin, DE
- Fritz Haber Institute of the Max Planck Society
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Molecules coating magnetic nanoparticles for oil-field applications
ORAL
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Authors
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S. Zuluaga
- Vanderbilt University
- Wake Forest University
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Priyanka Manchanda
- Vanderbilt University
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Sokrates T. Pantelides
- Vanderbilt University
- Vanderbilt University, USA, Oak Ridge National Laboratory, USA
- Vanderbilt University, Oak Ridge National Lab
- Vanderbilt University, USA
- Vanderbilt Univ.
- Department of Physics and Astronomy, Vanderbilt University
- Department of Physics and Astronomy and Department of Electrical Engineering and Computer Science, Vanderbilt University
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Analysing and Rationalising Molecular and Materials Databases Using Machine-Learning
ORAL
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Authors
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Sandip De
- Ecole Polytechnique F\'ed\'erale de Lausanne, Lausanne, Switzerland
- EPFL - Lausanne
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Michele Ceriotti
- Ecole Polytechnique F\'ed\'erale de Lausanne, Lausanne, Switzerland
- EPFL - Lausanne
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Effect of Crystal Packing on the Electronic Properties of Molecular Crystals
COFFEE_KLATCH · Invited
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Authors
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Noa Marom
- Carnegie Mellon University
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ChemHTPS - A virtual high-throughput screening program suite for the chemical and materials sciences
ORAL
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Authors
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Mohammad Atif Faiz Afzal
- State University of New York, University at Buffalo
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William Evangelista
- State University of New York, University at Buffalo
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Johannes Hachmann
- State University of New York, University at Buffalo
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Machine learning and pattern recognition from surface molecular architectures.
ORAL
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Authors
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Artem Maksov
- University of Tennessee, Knoxville
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Maxim Ziatdinov
- Oak Ridge National Laboratory
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Shintaro Fujii
- Tokyo Institute of Technology
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Bobby Sumpter
- Oak Ridge National Laboratory
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Sergei Kalinin
- Oak Ridge National Laboratory
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Machine Learning of Accurate Energy-Conserving Molecular Force Fields
ORAL
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Authors
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Stefan Chmiela
- Machine Learning Group, Technische Universit\"{a}t Berlin
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Alexandre Tkatchenko
- University of Luxembourg
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Huziel Sauceda
- Fritz-Haber-Institut der Max-Planck-Gesellschaft
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Igor Poltavsky
- University of Luxembourg
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Kristof Sch\"{u}tt
- Machine Learning Group, Technische Universit\"{a}t Berlin
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Klaus-Robert M\"{u}ller
- Machine Learning Group, Technische Universit\"{a}t Berlin
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