Wednesday, March 6, 2019
2:30PM - 3:06PM
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P16.00001: The Role of Interfaces for Chemical Transformations and Transport under Confinement
Invited Speaker:
Teresa Head-Gordon
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Wednesday, March 6, 2019
3:06PM - 3:42PM
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P16.00002: Water/mineral interfaces: Structure and Dynamics from Nonlinear Vibrational Spectroscopy and Ab Initio Molecular Dynamics
Invited Speaker:
Luana Pedroza
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Wednesday, March 6, 2019
3:42PM - 3:54PM
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P16.00003: Efficient calculation of level alignment at weakly coupled molecule-metal interfaces using substrate screening within the GW approach
Zhenfei Liu, Felipe Da Jornada, Steven G. Louie, Jeffrey B Neaton
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Wednesday, March 6, 2019
3:54PM - 4:06PM
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P16.00004: Dielectric dependent hybrid functionals for surfaces and interfaces
Huihuo Zheng, Marco Govoni, Giulia Galli
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Wednesday, March 6, 2019
4:06PM - 4:18PM
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P16.00005: Direct Z-Scheme Water Splitting Photocatalyst Based on Two-Dimensional Van Der Waals Heterostructures
Ruiqi Zhang, Lili Zhang, Qijing Zheng, Pengfei Gao, Jin Zhao, Jinlong Yang
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Wednesday, March 6, 2019
4:18PM - 4:30PM
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P16.00006: Volume-Dependent Atomic Polarizabilities for Vibrational Spectroscopy
Mark DelloStritto, Ruiyu Wang, Michael L Klein, Eric U Borguet
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Wednesday, March 6, 2019
4:30PM - 4:42PM
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P16.00007: Transferability of local density assisted implicit solvation models for homogeneous fluid mixtures
David Rosenberger, Tanmoy Sanyal, M. Scott Shell, Nico Van der Vegt
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Wednesday, March 6, 2019
4:42PM - 4:54PM
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P16.00008: Molecular Force Fields with Gradient-Domain Machine Learning: Dynamics of Small Molecules with Coupled Cluster Forces
Huziel Sauceda, Stefan Chmiela, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
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Wednesday, March 6, 2019
4:54PM - 5:06PM
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P16.00009: Nanosecond-scale ab initio molecular dynamics of fully solvated biomolecules with periodic boundary conditions using the Oak Ridge Leadership Computing Facility (OLCF) supercomputers
Ada Sedova, Micholas Dean Smith, Arnold Tharrington, Jeremy Christopher Smith
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Wednesday, March 6, 2019
5:06PM - 5:18PM
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P16.00010: Advances in machine learned potentials for molecular dynamics simulation
Kipton Barros, Nicholas Lubbers, Justin S. Smith
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