Highlight List

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June 2018
Formation Energies and Ground-State Crystal Structures of Solids from SCAN
Presented by Jianwei Sun (Tulane University)
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May 2018
New Generation of First-Principles Modeling of Cuprates
Presented by Arun Bansil (Northeastern University)
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January 2018
Theory-Guided Design Of Cobalt-Incorporated Birnessite As An Improved Water Oxidation Catalyst
Presented by Michael Zdilla (Temple University)
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December 2017
Synergy of van der Waals Correction and Self-Interaction Correction in Transition-Metal Monoxides
Presented by Haowei Peng (Temple University)
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November 2017
Anisotropic Charge Density Wave (CDW) in Layered 1T-TiSe2
Presented by Qiao Qiao / Goran Karapetrov (Brookhaven National Laboratory / Drexel University)
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October 2017
Ab Initio Theory And Modeling Of Water
Presented by Xifan Wu (Temple University)
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September 2017
Comparative First-Principles Studies of Prototypical Ferroelectric Materials by LDA, GGA, and SCAN Meta-GGA
Presented by Yubo Zhang (Tulane University)
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June 2017
Unusual Negative Poisson’s Ratio in 1T-Type Crystalline 2D Transition Metal Dichalcogenides
Presented by Liping Yu (Temple University)
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June 2017
Dynamic Phase Engineering of Bendable Transition Metal Dichalcogenide Monolayers Patterning Microstructures On-the-Fly for Rapid Changes in Functionality
Presented by Joel Berry (University of Pennsylvania)
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May 2017
Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction
Presented by Daniel Strongin (Temple University)
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April 2017
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
Presented by John Perdew (Temple University)
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February 2017
Nature Of Ground And Electronic Excited States Of Higher Acenes From Pp-RPA
Presented by Weitao Yang (Duke University)
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January 2017
All The Catalytic Active Sites of MoS2 for Hydrogen Evolution
Presented by Linyou Cao (North Carolina State University)
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December 2016
Stabilization of Highly Polar BiFeO3-like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices
Presented by Xifan Wu (Temple University)
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November 2016
Water Oxidation Catalysis at CoTe2
Presented by Ian McKendry (Temple University)
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October 2016
SCAN+rVV10: A van der Waals Density Functional For Layered Materials And More
Presented by John Perdew (Temple University)
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August 2016
Bending 2D Materials to Control Electrical Conductivity: Key to Clean Energy and Flexible Nanoelectronics
Presented by Liping Yu (Temple University)
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July 2016
Accurate Structures And Energies Of Diversely Bonded Systems From An Efficient Density Functiona
Presented by Jianwei Sun (Temple University)
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April 2016
Nickel Confined in the Interlayer Region of Birnessite: an Active Electrocatalyst for Water Oxidation
Presented by Daniel Strongin (Temple University)
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December 2015
Turning A Poor Catalyst Into An Efficient Catalyst-Copper Intercalated Birnessite As A Water Oxidation Catalyst
Presented by Daniel Strongin (Temple University)
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July 2015
Accurate Geometric And Energetic Properties From An Efficient Density Functional
Presented by John Perdew (Temple University)
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December 2014
In Operando Li-ion Conversion Reactions of a Co3O4 Nanocube Revealed at Atomic Resolutio
Presented by X (Northeastern University)
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December 2014
Engineering the Composition/Crystallinity of Molybdenum Sulfide for High-Performance Electrocatalytic HE
Presented by Linyou Cao (North Carolina State University)
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December 2014
Potential Energy Surfaces And Analytic Gradients From Pp-RPA For Electronic Excitations
Presented by Du Zhang (Duke University)
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