Tuesday, March 14, 2017
11:15AM - 11:27AM
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F1.00001: Fast and accurate covalent bond predictions using perturbation theory in chemical space
Kuang-Yu Chang, Anatole von Lilienfeld
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Tuesday, March 14, 2017
11:27AM - 11:39AM
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F1.00002: New discovery tools for molecular materials design
Heather Kulik, Terry Gani, Jon Paul Janet
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Tuesday, March 14, 2017
11:39AM - 11:51AM
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F1.00003: 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
Timothy T. Yang, Wissam A. Saidi
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Tuesday, March 14, 2017
11:51AM - 12:03PM
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F1.00004: Direct partial oxidation of methane via single-site chemistry
Arvin Kakekhani, Jens Norskov
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Tuesday, March 14, 2017
12:03PM - 12:15PM
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F1.00005: 5-fold increase of hydrogen uptake in MOF74 through linker decorations
T. Thonhauser, S. Zuluaga, D. Harrison, E. Welchman, C. Arter
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Tuesday, March 14, 2017
12:15PM - 12:27PM
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F1.00006: Macrocycles inserted in graphene: from coordination chemistry on graphene to graphitic carbon oxide.
Wei Liu, Jingyao Liu, Maosheng Miao
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Tuesday, March 14, 2017
12:27PM - 12:39PM
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F1.00007: Adsorbate phases of H on ZnO $(10 \overline{1}0)$ surface as a function of temperature and pressure from first principles
Maria E. Stournara, Sergey V. Levchenko, Santiago Rigamonti, Maria Troppenz, Oliver T. Hofmann, Patrick Rinke, Claudia Draxl, Matthias Scheffler
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Tuesday, March 14, 2017
12:39PM - 12:51PM
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F1.00008: Molecules coating magnetic nanoparticles for oil-field applications
Sebastian Zuluaga, Priyanka Manchanda, Sokrates Pantelides
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Tuesday, March 14, 2017
12:51PM - 1:03PM
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F1.00009: Analysing and Rationalising Molecular and Materials Databases Using Machine-Learning
Sandip De, Michele Ceriotti
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Tuesday, March 14, 2017
1:03PM - 1:39PM
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F1.00010: Effect of Crystal Packing on the Electronic Properties of Molecular Crystals
Invited Speaker:
Noa Marom
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Tuesday, March 14, 2017
1:39PM - 1:51PM
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F1.00011: ChemHTPS - A virtual high-throughput screening program suite for the chemical and materials sciences
Mohammad Atif Faiz Afzal, William Evangelista, Johannes Hachmann
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Tuesday, March 14, 2017
1:51PM - 2:03PM
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F1.00012: Machine learning and pattern recognition from surface molecular architectures.
Artem Maksov, Maxim Ziatdinov, Shintaro Fujii, Bobby Sumpter, Sergei Kalinin
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Tuesday, March 14, 2017
2:03PM - 2:15PM
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F1.00013: Machine Learning of Accurate Energy-Conserving Molecular Force Fields
Stefan Chmiela, Alexandre Tkatchenko, Huziel Sauceda, Igor Poltavsky, Kristof Sch\"{u}tt, Klaus-Robert M\"{u}ller
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