Friday, March 6, 2015
8:00AM - 8:36AM
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Y4.00001: First-principles molecular dynamics simulations of electrochemical reaction s using the ESM method
Invited Speaker:
Minoru Otani
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Friday, March 6, 2015
8:36AM - 8:48AM
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Y4.00002: Ab-Initio Molecular Dynamics Study of the Concentration Dependent Diffusivity of Lithium Ions in Acetonitrile Electrolyte using the van der Waals Density Functional
Keith Ray, Zhenxing Wang, Isaak Daniels, David Olmsted, Brian Laird, Mark Asta
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Friday, March 6, 2015
8:48AM - 9:00AM
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Y4.00003: A joint \emph{first principles} and ATR-IR study of the vibrational properties of interfacial water at Si(100):H-H$_2$O solid-liquid interfaces
Lei Yang, Stefanie Tecklenburg, Andreas Erbe, Stefan Wippermann, Francois Gygi, Giulia Galli
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Friday, March 6, 2015
9:00AM - 9:12AM
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Y4.00004: High ionic conductivity NASICON based materials for Na-ion batteries: a density functional approach
K. M. Bui, V. A. Dinh, S. Okada, T. Ohno
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Friday, March 6, 2015
9:12AM - 9:24AM
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Y4.00005: Quasielastic neutron backscattering studies of Li-ion dynamics in Li$_{2}$SO$_{4}$ substituted lithium modified phosphate glasses
Tom Heitmann, Gavin Hester, Madhu Tyagi, Munesh Rathore, Anshuman Dalvi, Saibal Mitra
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Friday, March 6, 2015
9:24AM - 9:36AM
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Y4.00006: X-ray Scattering Studies of Ionic Liquid Structure and Dynamics at Charged Graphene Interface
Ahmet Uysal, Sang Soo Lee, Hua Zhou, Paul Fenter, Pengfei Zhang, Sheng Dai
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Friday, March 6, 2015
9:36AM - 9:48AM
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Y4.00007: The Electronic Structures and Diffusion Kinetics of Li, Na, and Mg Intercalated TiO$_{2}$ Anatase and TiO$_{2}$ (B)
Handan Yildirim, Jeffrey P. Greeley
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Friday, March 6, 2015
9:48AM - 10:00AM
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Y4.00008: Joint Density-Functional Theory for Atomically Detailed Structure of the Electrode/Electrolyte Interface
Kendra Letchworth-Weaver, Christine Umbright, Ravishankar Sundararaman, T.A. Arias
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Friday, March 6, 2015
10:00AM - 10:12AM
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Y4.00009: Ab Initio Electrochemical Capacitance Studies of Supercapacitor Materials in Aqueous and Non-Aqueous Electrolytes
Christine Umbright, Kendra Letchworth-Weaver, T.A. Arias
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Friday, March 6, 2015
10:12AM - 10:24AM
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Y4.00010: Thermodynamics of alloyed nanoparticles for hydrogen evolution reaction including configurational and adsorbate effects
Lin-Lin Wang, Teck L. Tan, Duane D. Johnson
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Friday, March 6, 2015
10:24AM - 10:36AM
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Y4.00011: Self-consistent continuum solvation (SCCS): Towards the accurate modeling of electrochemical systems in plane-wave DFT
Stephen Weitzner, Ismaila Dabo
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Friday, March 6, 2015
10:36AM - 10:48AM
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Y4.00012: Fast motif-network scheme for extensive exploration of complex crystal structures in silicate cathodes
Kai-Ming Ho, Xin Zhao, Shunqing Wu, Xiaobao Lv, Manh Cuong Nguyen, Cai-Zhuang Wang, Zijing Lin, Zi-Zhong Zhu
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Friday, March 6, 2015
10:48AM - 11:00AM
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Y4.00013: Comparison of electrochemical activity in nanoporous and bulk $\beta $-MnO$_{2}$
Phuti Ngoepe, Thi Sayle, Dean Sayle
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