Friday, March 9, 2018
11:15AM - 11:27AM
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Y36.00001: First-principles studies of early-stage CO2 capture in diamine-appended metal organic frameworks
Jung-Hoon Lee, Jeffrey Neaton
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Friday, March 9, 2018
11:27AM - 11:39AM
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Y36.00002: THz Spectroscopy of 2,4,6-trinitrotoluene Molecular Solids from First Principles
Ido Azuri, Anna Hirsch, Anthony M. Reilly, Alexandre Tkatchenko, Shai Kendler, Oded Hod, Leeor Kronik
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Friday, March 9, 2018
11:39AM - 11:51AM
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Y36.00003: Importance of van der Waals correction for energetics in transition metal monoxides
Haowei Peng, John Perdew
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Friday, March 9, 2018
11:51AM - 12:27PM
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Y36.00004: van der Waals interactions in low-dimensional nanostructures (2D, 1D, 0D) and layered solids
Invited Speaker:
John Dobson
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Friday, March 9, 2018
12:27PM - 12:39PM
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Y36.00005: Layer dependent electronic and optical properties of Silicane, Germanane and Stanane.
Jose Eduardo Padilha, Rosana Rabelo Mançano, Luiz Cótica, Rafael Da Silva, Roberto Miwa, Renato Pontes
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Friday, March 9, 2018
12:39PM - 12:51PM
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Y36.00006: Effect of Point Defects on Optical Properties of Graphene Fluoride: A First-Principles Study
Ling-Yi Huang, Xu Zhang, Mingliang Zhang, Gang Lu
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Friday, March 9, 2018
12:51PM - 1:03PM
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Y36.00007: Modeling Non-Reactive Molecule-Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111)
Zhi Li, Alexandre Tkatchenko, Ignacio Franco
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Friday, March 9, 2018
1:03PM - 1:15PM
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Y36.00008: Ab initio study of p-type origin of SnSe and the alloying behavior of SnSe1-xSx
Jaekwang Lee
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Friday, March 9, 2018
1:15PM - 1:27PM
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Y36.00009: Quantitative agreement between electron-optical phase images of WSe2 and simulations based on electrostatic potentials that include bonding effects
Matthieu Verstraete, Sven Borghardt, Zeila Zanolli, Florian Winkler, juri barthel, Amir Hossein Tavabi, R. E. Dunin-Borkowski, Beata Kardynal
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Friday, March 9, 2018
1:27PM - 1:39PM
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Y36.00010: Ab-initio Study of Polymorphic Phase Transitions of Two Dimensional MoS2
Sera Jeon, Jaekwang Lee
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Friday, March 9, 2018
1:39PM - 1:51PM
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Y36.00011: Stacking Effects on Graphene and Dichalcogenide Hybrid Structures
Abdulrhman Alsharari, Mahmoud Asmar, Sergio Ulloa
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