2017 Annual Meeting


Click to view the abstracts of the presentations

Tuesday, May 16, 2017

Lunch and Registration  [11:30am – 12:30pm]

Session 1
SERC, room 110A - Chair: Maria Iavarone

  • [12:30pm-12:40pm]  John Perdew, Opening
  • [12:40pm-1:00pm]  John Perdew, Band Gaps from Hybrid Density Functionals in 1D, 2D, or 3D: The Right Answer for the Right Reason
  • [1:00pm-1:20pm]  Jianwei Sun, Efficient First-Principles Predictions towards Chemical accuracy for Solids Stability
  • [1:20pm-1:40pm]  Xifan Wu, Electronic origin of spin-phonon coupling effect in transition-metal perovskites
  • [12:40pm-2:00pm]  Haowei Peng, Redox properties of birnessite for catalysis: A defect perspective
  • [2:00pm-2:20pm]  Adrienn Ruzsinszky, Surface energies within the Random Phase Approximation
  • [12:30pm-12:40pm]  Qimin Yan, Construction of a two-dimensional materials database for functional material discovery and design
  • [2:40pm-3:00pm]  Weitao Yang, Electronic Excitations from Particle-Particle Random Phase Approximation

Coffee Break - [3:00pm-3:20pm]
SERC Lounge

Session 2
SERC, room 110A - Chair: Eric Borguet

  • [3:20pm – 3:40pm]  Arun Bansil, Progress in Modeling and Understanding Properties of Novel Phases of Layered Materials
  • [3:40pm – 4:00pm]  Mikko Haataja, Modeling of structural phase transformations in bendable transition metal dichalcogenide monolayers
  • [4:00pm – 4:20pm]  Joel Berry, Analysis and Multi-Scale Modeling of Directly Synthesized 1H-MoS2 / 1T'-MoTe2 In-Plane Heterostructures
  • [4:20pm – 4:40pm]  Maria Iavarone, Moiré Superlattices and 2D electronic properties in graphite/MoS2 and MoS2/MoS2 heterostructures
  • [4:40pm – 5:00pm]  Goran Karapetrov, Dynamics of Defects in MoS2 Monolayer Films

Dinner - [6:00pm-8:30pm]


Wednesday, May 17, 2017

Breakfast  [8:00am – 9:30am]
SERC Lounge

Session 3
SERC, room 110A - Chair: Daniel Strongin

  • [8:30am – 9:30am]  Executive Committee and Advisory Board Members Meeting
  • [9:40am – 10:00am]  Eric Borguet, Progress in Synthesis and Characterization of Layered and 2D materials
  • [10:00am – 10:20am]  Mike Zdilla, Theory guided transformation of a cheap, poor catalyst into a cheap, great catalyst (remote connection)
  • [10:20am – 10:40am]  Samantha Shumlas, Investigations of the birnessite interlayer for water oxidation chemistry


Coffee Break - [10:40am-11:00am]
SERC Lounge

  • [11:00am – 11:20am]  Yimei Zhu, Anisotropic charge density wave in layered 1T-TiSe2
  • [11:20am – 11:40am]  Rick Remsing, Solvent Effects on Interfacial Electron Transfer Reactions and Implications for Catalysis 
  • [11:40am – 12:00pm]  Liping Yu, New Auxetic 2D Materials and bent MoS for water splitting
  • [12:00pm – 12:20pm]  Linyou Cao, MoS2 as better and cheaper hydrogen evolution catalysis than Pt

Lunch - [12:20pm-1:30pm]
SERC Lounge

  • [1:30pm – 2:10om]  Breakout by Thrusts: Thrust I (SERC Suite 720), Thrust II (SERC 108A), Thrust III (SERC 108B)
  • [2:15pm – 3:15pm]  Round Table Forum A - Arun Bansil, Kick off talk

Coffee Break - [3:15pm-3:30pm]
SERC Lounge

  • [3:30pm - 4:30pm]  Round Table Forum B- Daniel Strongin, Kick off talk - Theory and computation focused on the design and understanding of water splitting catalysts
  • [4:30pm – 4:40pm]  John Perdew, Closing Remarks
  • [4:30pm – 5:30pm]  Executive Committee Members Meeting -SERC 108A
  • [4:30pm – 6:00pm]  Poster Session - SERC Mezzanine

Dinner - [6:00pm-8:00pm]
SERC Lounge

Poster Session

Click to view the abstracts of the posters

Wednesday, May 17, 2017 - [4:30pm - 6:00pm]
SERC Mezzanine

  1. Tomas Polakovic & Nicholas Trainor, Controlled Synthesis of Few-Unit Cell TiSe2 Films
  2. Dan Trainer, Electronic Properties of Few Layers Thick MoS2
  3. Ian McKendry, Synthetic strategies for the enhancement of 2D materials
  4. Quoqing Li, The active sites of MoS2 for Hydrogen Evolution
  5. Nuwan Attanayake,  Effect of the interlayer spacing and charge of 1T-MoS2 on the electrocatalytic activity for the hydrogen evolution reaction
  6. Yaroslav Aulin, Optical characterization and ultrafast spectroscopy of MoS2 monolayers, bilayers, and ion intercalated structures
  7. Jioanliang Ning, Mechanism of water splitting in the interlayer region of birnessite MnO2
  8. Akila Thenuwara, Cobalt intercalated layered NiFe double hydroxides for efficient oxygen evolution
  9. Gianina Buda, Study of structural and electronic properties of layered materials using the SCAN-metaGGA
  10. Yubo Zhang, Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
  11. James Furness, Utilising the SCAN functional for a new understanding of high temperature superconductors
  12. Ruiyu Wang, Molecular Dynamics Simulations of Akali Halide Adsorption to Water-Alumina Interfaces
  13. Jeb Bates, From single molecules to solids: Long-range Dispersion in Density Functional Theory
  14. Jinbo Pan, Construction of a 2D materials database and computational materials discovery of 2D photocatalysts
  15. Huta Banjade, Computational study of a family of 2D telluride  for optoelectronics and high-speed electronics
  16. Christopher Lane, Plasmonic Synthesis of a Solid Material: Au Hydride
  17. Songsong Zhou, MoS2 edges and heterophase interfaces: energy, structure and phase engineering
  18. Joel Berry, Dynamic Phase Engineering of Bendable Transition Metal Dichalcogenide Monolayers: Patterning Microstructures On-the-Fly for Rapid Changes in Functionality
  19. Kanishka Wijesekara, Pulsed Laser Deposition growth of oxide thin films for catalysis