Tuesday, March 4, 2014
8:00AM - 8:12AM
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F31.00001: Polymorphism and Elastic Response of Molecular Materials from First Principles: How Hard Can it Be?
Anthony Reilly, Alexandre Tkatchenko
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Tuesday, March 4, 2014
8:12AM - 8:24AM
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F31.00002: Structure and properties of fullerene molecular crystals with linear-scaling van der Waals density functional theory
Arash Mostofi, Lampros Andrinopoulos, Nicholas Hine
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Tuesday, March 4, 2014
8:24AM - 8:36AM
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F31.00003: Van der Waals Interactions in Pyridine and Pyridine-like Molecular Crystals: An \textit{ab initio} Molecular Dynamics Study
Hsin-Yu Ko, Robert A. DiStasio Jr., Biswajit Santra, Roberto Car
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Tuesday, March 4, 2014
8:36AM - 8:48AM
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F31.00004: Lowering the desorption temperature of Mg(BH$_4$)$_2$ through doping
D. Harrison, T. Thonhauser
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Tuesday, March 4, 2014
8:48AM - 9:00AM
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F31.00005: Ab initio study of hydrogen-halo rotation in ammonia borane
Evan Welchman, T. Thonhauser
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Tuesday, March 4, 2014
9:00AM - 9:12AM
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F31.00006: \textit{Atoms in Solids} Perspective on Polarizabilities and van der Waals Coefficients in Semiconductors
Guo-Xu Zhang, Anthony M. Reilly, Alexandre Tkatchenko, Matthias Scheffler
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Tuesday, March 4, 2014
9:12AM - 9:24AM
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F31.00007: van der Waals interactions in MoS$_2$ and MoO$_3$
Hartwin Peelaers, Chris G. Van de Walle
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Tuesday, March 4, 2014
9:24AM - 9:36AM
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F31.00008: ABSTRACT WITHDRAWN
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Tuesday, March 4, 2014
9:36AM - 9:48AM
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F31.00009: The Structure, Density, and Local Environment Distribution in \emph{Ab Initio} Liquid Water
Biswajit Santra, Robert A. DiStasio, Jr., Xifan Wu, Roberto Car
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Tuesday, March 4, 2014
9:48AM - 10:00AM
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F31.00010: Nuclear Zero Point Effects as a Function of Density in Ice-like Structures and Liquid Water from vdW-DF \textit{Ab Initio} Calculations
Bet\"{u}l Pamuk, Philip B. Allen, Jose M. Soler, Marivi Fern\'andez-Serra
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Tuesday, March 4, 2014
10:00AM - 10:12AM
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F31.00011: Local order of liquid water at the electrochemical interface
Marivi Fernandez Serra, Luana Pedroza
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Tuesday, March 4, 2014
10:12AM - 10:24AM
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F31.00012: 5-Methylation of Cytosine in CG:CG Base-Pair Steps: A Physicochemical Mechanism for the Epigenetic Control of DNA Nanomechanics
Tahir Yusufaly, Wilma Olson, Yun Li
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Tuesday, March 4, 2014
10:24AM - 10:36AM
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F31.00013: Validation Challenge of Density-Functional Theory for Peptides: Example of Ac-Phe-Ala$_5$-LysH$^+$
Volker Blum, Mariana Rossi, Sucismita Chutia, Matthias Scheffler
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