Date | News |
June 18th, 2023 | Chris paper "Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table" is accepted in Digital Discovery. Congratulations Chris!
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May 10th, 2023 | Timothy successfully defended his PhD ... Congratulations Timothy
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April 27th, 2023 | Timothy paper "Simple Approach for Reconciling Cyclic Voltammetry with Hydrogen Adsorption Energy for Hydrogen Evolution Exchange Current" is published in J. Phys. Chem. Lett. Congratulations!
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March 9th, 2023 | Timothy gave a talk at the APS March meeting on electrochemical modeling
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March 7th, 2023 | WAS gave an invited talk at the APS March meeting on "uncovering atomic arrangements in epitaxial systems using synergistic computational and experimental approaches"
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March 7th, 2023 | Pandu and Chris gave a talk in the APS March meeting on development of machine learning potentials for metal oxides
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January 11th, 2023 | I'd like to welcome Jessica Niznik to the group.
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January 10th, 2023 | I'd like to welcome Jack McEver to the group.
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January 9th, 2023 | Pandu paper "Development and Validation of Versatile Deep Atomistic Potentials for Metal Oxides" is published in J. Phys. Chem. Lett. Congratulations!
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October 25th, 2022 | WAS paper "First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite" with Terumasa Tadano is published in Phys. Rev. Lett.
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September 14th, 2022 | Congratulations to Timothy. His paper "Computationally Guided Design to Accelerate Discovery of Doped Mo2C Catalysts toward Hydrogen Evolution Reaction" is published in ACS Catalysis.
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Aug 26th, 2022 | Congratulations to Timothy. His paper "Designing multinary noble metal-free catalyst for hydrogen evolution reaction" is published in Electrochemical Science Advances.
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June 25th, 2022 | Congratulations to Jongwoo. His paper "Applicability of Allen–Heine–Cardona Theory on MOx Metal Oxides and ABO3 Perovskites: Toward High-Temperature Optoelectronic Applications" is published in Chemistry of Materials.
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June 22th, 2022 | WAS paper "Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale" is published in J. Phys. Chem. Lett.
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June 8th, 2022 | Congratulations to Timothy. His manuscript "Reconciling the Volcano Trend with the Butler–Volmer Model for the Hydrogen Evolution Reaction" is published in J. Phys. Chem. Lett.
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June 7th, 2022 | Congratulations to Burke. His manuscript "Atomistic Mechanisms of Binary Alloy Surface Segregation from Nanoseconds to Seconds Using Accelerated Dynamics" is published in J. Chem. Theory Comput.!
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April 27, 2022 | WAS manuscript "Emergence of local scaling relations in adsorption energies on high-entropy alloys" is published in npj Computational Materials Science!
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April 3rd, 2022 | Chris manuscript "Hydrogen localization and cluster formation in α-Zr from first-principles investigations" is published in Computational Materials Science. Congratulations Chris!
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February 1st, 2022 | I'd like to welcome Dr. Pandu Wisesa to the group.
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January 27, 2022 | Meng and Matt manuscript "Uneven Oxidation and Surface Reconstructions on Stepped Cu(100) and Cu(110)" is published in Nano Letters. Congratulations!
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January 14, 2022 | WAS manuscript on "Optimizing the Catalytic Activity of Pd-Based Multinary Alloys toward Oxygen Reduction Reaction" is accepted in J. Phys. Chem. Lett. Congratulations!
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January 11, 2022 | WAS manuscript “Dimensional Control over Metal Halide Perovskite Crystallization Guided by Active Learning" is published in Chemistry of Materials. Congratulations!
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January 11, 2022 | Christian manuscript on “Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers is accepted in Applied Materials today. Congratulations!
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January 7, 2022 | Matt's manuscript "Universally characterizing atomistic strain via simulation, statistics, and machine learning: Low-angle grain boundaries" is accepted in Acta Materialla. Congratulations!
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January 6, 2022 | Dylan and Chris manuscript "Convergence acceleration in machine learning potentials for atomistic simulations" is accepted in Digital Discovery. Congratulations!
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December 11, 2021 | Cliff and Muztoba manuscript on "Controlling the Nucleation and Growth of Ultrasmall Metal Nanoclusters with MoS2 Grain Boundaries" is accepted in Nanoscale. Congratulations!
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December 8, 2021 | WAS manuscript "Weak Anharmonicity Rationalizes the Temperature-driven Acceleration of Nonradiative Dynamics in Cu2ZnSnS4 Photo-absorbers" is accepted in ACS Applied Materials & Interfaces
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November 20, 2021 | WAS manuscript "Identifying high performance and durable methylammonium-free lead halide perovskites through high throughput synthesis and characterization" is accepted in Energy & Environmental Science
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October 25, 2021 | WAS manuscript "Stability and Electronic Properties of Two-Dimensional Metal-Organic Perovskites in Janus Phase" is accepted in APL Materials.
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October 16, 2021 | According to a report by Stanford
University, Wissam A. Saidi is listed in the top 2% of world
scientists. The report covered scientists globally from a wide range
of fields. The ranking is based on citations from Scopus, assessing
scientists for career-long citation impact up until the end of 2019
and for citation impact during the single calendar year 2019.
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October 6, 2021 | Jongwoo manuscript "Quantifying Temperature Dependence of Electronic Band Gaps and Optical Properties in SnO2 and SnO via First-Principles Simulations" is accepted in J. Phys. Chem. C. Congratulations Jongwoo.
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September 15, 2021 | Timothy manuscript "Revisiting trends in the exchange current for hydrogen evolution" is published in Catalysis Science & Technology. Congratulations Timothy.
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August 24, 2021 | Chris and Jacob manuscript "Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential" is published in Physical Review Materials. This is Jacob first manuscript. Congratulations Chris and Jacob!
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August 19, 2021 | WAS manuscript "Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI3 described by first-principles based tight-binding model" is published in Physical Review Materials
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August 11, 2021 | WAS manuscript "Grain Boundaries in Methylammonium Lead Halide Perovskites Facilitate Water Diffusion" is published in Advanced Energy and Sustainability Research.
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July 20, 2021 | Congratulations to Muztoba for successfully defending his Masters degree.
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July 12, 2021 | Chris manuscript "A Robust, Multi-length Scale, Machine Learning Potential for Ag-Au Bimetallic Alloys from Clusters to Bulk Materials" is accepted in Journal of Physical Chemistry
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July 18, 2021 | Timothy accepted an internship offer from NASA Glenn Research Center!! Congratulations Timothy.
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July 12, 2021 | Chris manuscript "A Robust, Multi-length Scale, Machine Learning Potential for Ag-Au Bimetallic Alloys from Clusters to Bulk Materials" is accepted in Journal of Physical Chemistry
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May 26, 2021 | WAS manuscript on optimization of high entropy alloy catalyst for ammonia decomposition and ammonia synthesis is published in J. Phys. Chem. Lett.
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April 13, 2021 | Meng, Matt and Burke "Atomic
Scale Processes of Initial Oxidation of Cu and Cu-Ni Alloy Revealed
by In Situ Environmental TEM" won the first place prize for best oral
presentation competition at TMS2021 Virtual. Well done!
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April 8, 2021 | Jongwoo manuscript on Assessing the Effects of Temperature and Oxygen Vacancy on Band Gap Renormalization in LaCrO3: First-Principles and Experimental Corroboration is accepted in ACS Applied Materials & Interfaces. Congratulations Jongwoo. |
March 31, 2021 | Meng's and Matt's manuscript on Unusual layer-by-layer growth of epitaxial oxide islands during Cu oxidation is accepted in Nature Communications. Congratulations Meng and Matt. |
March 26, 2021 | Matt's manuscript on Universal prediction of strain footprints via simulation, statistics, and machine learning: low-Σ grain boundaries is published in Acta Materiala. Congratulations Matt. |
February 15, 2021 | Chris manuscript on Tuning electrical and interfacial thermal properties of bilayer MoS2 via electrochemical intercalation is accepted in Nanotechnology. Congratulations Chris. |
February 6, 2021 | Timothy's manuscript on reduction of high entropy nanoparticles is published in Nano Letters. Congratulations Timothy. |
January 17, 2021 | WAS manuscript on Real-time GW-BSE Investigations on Spin-Valley Exciton Dynamics in Monolayer Transition Metal Dichalcogenide is accepted in Science Advances. |
January 4, 2021 | WAS manuscript on Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations is accepted in J. Chem. Phys. |
November 11, 2020 | Jongwoo manuscript on
"First-principles exploration of oxygen vacancy impact on electronic
and optical properties of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites"
is published in PCCP. Congratulations Jongwoo. |
November 1, 2020 | I'd like to welcome Dr. Dylan Bayerl to the group. |
October 10, 2020 | Congratulations to Muztoba and Timothy on their manuscript "In Situ Oxidation Studies of High-Entropy Alloy Nanoparticles". Well done! |
October 6, 2020 | Henry's successfully defends his PhD! Well done Dr. Ayoola. |
October 1, 2020 | Henry's manuscript on "Origin and Suppression of Beam Damage-Induced Oxygen-K Edge Artifact from γ-Al2O3 using Cr-EELS" is accepted in Ultramicroscopy. Congratulations Henry! |
September 1, 2020 | I'd like to welcome Jacob Wright to the group!
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July 29, 2020 | Group publishes "Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning" in ACS nano. |
June 23, 2020 | Timothy won a GSR award from the Pittsburgh Quantum Institute. Well done Timothy! |
April 14, 2020 | WAS manuscript on machine learning the electronic and structural properties of hybrid perovskites is published in NPJ Computational Materials. |
April 14, 2020 | Congratulations to Henry. His manuscript on "Probing the Local Bonding at the Pt/gamma-Al2O3 interface" is accepted in JPCC. Well done Henry |
April 14, 2020 | Congratulations to Timothy. His manuscript on "Revealing Sintering Kinetics of MoS2-Supported Metal Nanocatalysts in Atmospheric Gas Environments via Operando Transmission Electron Microscopy" is accepted in ACS Nano. Well done Timothy |
April 1, 2020 | Cliff joined Xi’an Jiaotong University (http://en.xjtu.edu.cn) as an assistant professor. Congratulation Professor Cliff. |
March 31, 2020 | Congratulations to Cliff. His article "Iodine and Sulfur Vacancies Cooperation Promotes Ultrafast Charge Extraction at MAPbI3/MoS2 Interface" is accepted in ACS Energy Letter. Well done Cliff |
March 18, 2020 | Congratulations to Timothy. His article "Graphene Activation Explains the Enhanced Hydrogen Evolution on Graphene-Coated Molybdenum Carbide Electrocatalysts" is accepted in J. Phys. Chem. Lett. Well done Timothy |
February 14, 2020 | Congratulations to Weibin. His Science Advances manuscript " Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination" is published online. Well done Weibin. |
February 1, 2020 | Congratulations to Matt and Meng. Their manuscript "In situ environmental TEM observation of two-stage shrinking of Cu2O islands on Cu(100) during methanol reduction" is published in PCCP communications. |
January 22, 2020 | I'd like to welcome Dr. Jongwoo Park to the group. |
January 6, 2020 | Matt's manuscript "In situ environmental TEM observation of two-stage shrinking of Cu2O islands on Cu(100) during methanol reduction" is accepted as a communication in PCCP. Congratulations Matt! |
January 3, 2020 | Muztoba Rabbani joined the group as a PhD student. Welcome Muztoba! |
December 31, 2019 | Timothy's manuscript "High Activity for Hydrogen Evolution Reaction on the Edges of MoS2 Supported Platinum Nanoclusters from Cluster Expansion and Electrochemical Modeling" is accepted in Chemistry of Materials. Well done Timothy! |
November 10, 2019 | Henry's manuscript on gamma-Al2O3 models is published in Acta Materialia. Well done Henry! |
September 10, 2019 | Burke Garza joined the group as a PhD student. Welcome Burke! |
August 25-29, 2019 | Timothy gave a talk related to his work on electrocatalysis using MoC systems at the ACS meeting in San Diego, CA |
March 4-9, 2019 | The group presented eight manuscripts at the APS March meeting in Boston |
Jan 15, 2019 | Matt accepted a position in the lab of Dr. Jeong Woo Han. Good luck Matt and you will be missed! |
Dec 22, 2018 | Matt's manuscript 'Connecting Oxide Nucleation and Growth to Oxygen Diffusion Energetics on Stepped Cu(011) Surfaces: An Experimental and Theoretical Study' is accepted in J. Phys. Chem. C. Congratulations Matt. |
Dec 10, 2018 | WAS manuscript on electron-phonon coupling effects in hybrid perovskites is published in Journal of Physical Chemistry Letters. |
Oct 22, 2018 | Phillip presented a poster about his work on grain boundaries in MAPbI3 at Science 2018, Pitt. Good job Phil! |
Aug 20-30, 2018 | Dr. Terumasa Tadano from the National Institute for Materials Science (NIMS), Japan visited the group. |
June 8th, 2018 | Matt won the first poster prize at the PCCS 2018 symposium. Well done Matt! |
June 8th, 2018 | Matt and Timothy presented posters at the PCCS 2018 symposium held in Pittsburgh. |
June 1st, 2018 | Hongli manuscript on "Superatom Molecular Orbital as an Interfacial Charge Separation State" is published in J. Phys. Chem. Lett. Congratulations Hongli! |
June 1st, 2018 | Cliff's manuscript "Experimentally Validated Structures of Supported Metal Nanoclusters on MoS2" is published in J. Phys. Chem. Lett. Congratulations Cliff! |
May 1st, 2018 | Timothy passed the PhD comprehensive exam. Congratulations Timothy! |
April 12th, 2018 | Philip Williamson won a summer fellowship to conduct research in the group.
Congratulations Philip! |
April 3rd, 2018 | Hongjian accepted an offer
from the University of California at Berkeley. Hongjian will join
the Mechanical Engineering MEng program in the Fall of 2018. Many
Congratulations Hongjian! |
April 1st, 2018 | Hantong accepted an offer with a full scholarship
from Brown University for the graduate school at Materials
Engineering. Hantong will join the group of Professor Axel van de
Walle. Many Congratulations Hantong! |
March 25th, 2018 | Philip Williamson joined the group.
Welcome Philip! |
March 5-9, 2018 | The group presents five manuscripts at the APS March meeting in Los Angeles that are lead by WAS, Matt, Cliff, Timothy, and Weibin. |
Feb 24, 2018 | Matt's manuscript on the partial oxidation of methanol is published in Applied Catalysis. Congratulations Matt. |
Feb 20, 2018 | Professor Yanfan Yan visits the department. |
November 27, 2017 | Zilong He joins the group. Zilong is
an undergraduate Mechanical Engineering student. Welcome Zilong!
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November 22, 2017 | Weitao Shan first
manuscript on Segregation of Native Defects to the Grain
Boundaries in Methylammonium Lead Iodide Perovskite
is accepted for publication in
J. Phys. Chem. Lett. Congratulations Weitao! |
August 2017 - Feb 2018 |
Professor Jin Zhao and her group from USTC, China are visiting.
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July 12-14, 2017 |
WAS visits the group of Professor Andrew Rappe at the University of Pennsylvania.
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July 10, 2017 | Cliff's manuscript on the Structure of defects on anatase TiO2(001) surfaces is published in Nanoscale. Congratulations Cliff.
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June 19, 2017 |
Yaguang manuscript "2D Halide Perovskite-based van der Waals Heterostructures: Contact Evaluation and Performance Modulation" is accepted in 2D Materials.
Great job Yaguang!
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May 25, 2017 | Dr. Curnan gives a talk
"Connecting O Diffusion along Cu Interfacial Defects
with Cu Oxide Nano-island Nucleation and Growth: A
Theoretical and Experimental Study" at the
Pittsburgh-Cleveland Catalysis Society Annual
Meeting (Pittsburgh, PA) |
May 12, 2017
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Cliff defended successfully is PhD degree at Hefei. Congratulations Dr. Cliff!
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May 8, 2017 | Qing's manuscript on the
enhanced mass transfer due to step edge induced
oxidation on Cu (100) is accepted in JPCC. This
manuscript also reports on a new Cu-O reactive force
field. Congratulations Qing!
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May 4, 2017
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Weitao Shan passed the PhD comprehensive exam. Congratulations Weitao!
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May 3, 2017
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Zihao Huang (Mechanical Engineering) joins the group as an undergraduate researcher. Welcome Zihao!
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April 7, 2017
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WAS gives an invited talk at the National Energy Technology Laboratory, Pittsburgh, USA.
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April 4, 2017 |
Dr. Curnan gives a talk
"Influence of surface defects on copper oxidation
via coordinated in situ ETEM and atomistic
simulation methods" at the American Chemical Society Spring Meeting (San Francisco, CA).
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April 3, 2017
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Timothy Yang successfully defends his Masters Thesis. “Tuning the hydrogen evolution activity of β-Mo2C nanoparticles
via control of their growth conditions”. Congratulations Timothy!
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March 21, 2017
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Cliff's manuscript on the "Role of Surface Stress on the Reactivity of Anatase TiO2(001)" is published in J. Phy. Chem. Lett. Congratulations Cliff!
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March 21, 2017
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Timothy and Weitao presents a poster about the research of the group for Pitt Day in Harrisburg.
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March 13-17, 2017
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The group presents three manuscripts at the APS March meeting in New Orleans that are lead by WAS, Yang and Curnan.
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March 2, 2017
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Timothy Yang publishes his first manuscript in Nanoscale! Congratulations Timothy!
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March 1, 2017
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Hongjian Liao (Mechanical Engineering) joins the group as an undergraduate researcher. Welcome Hongjian!
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December 15, 2016
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Yaguang manuscript on the nature of grain boundaries in perovskite cesium lead halides is accepted in JPCC. Congratulations Yaguang.
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September 23, 2016 | Dr. Curnan gives a
talk "Theoretical Assessment of Oxygen Diffusion
Barrier Energetics Along Step Edges and Corners of
Copper Surface Facets" at the Pittsburgh-Cleveland
Catalysis Society Annual Meeting (Pittsburgh, PA)
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September 21, 2016
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Weibin manuscript on ultrafast dynamics in CH3OH/TiO2 rutile interface was accepted in JACS. Congratulations Weibin.
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September 21, 2016
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Hongli manuscript on LaAlO3/SrTiO3 interface was accepted in PCCP. Congratulations Hongli.
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August 29, 2016
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Qing joined PDF solutions as a Statistical Method Developer. Congratulations Qing on the new job and you will be certainly missed!
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July 23-27, 2016
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WAS visits the Fritz-Haber-Institut in Berlin.
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July 14, 2016
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WAS gives an invited talk in the department of Engineering at Peking University, Beijing, China
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July 9, 2016
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WAS gives an invited at the University of Science and Technology of China, Heifei, China
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July 1, 2016
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Dr. Matthew Curnan joins the group as a post-doctoral research associate. Welcome Matt!
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June 14, 2016
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Qing's study on step edges of Cu surfaces is accepted in JPCL. Congratulations Qing!
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May 1, 2016
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Weitao Shan joins the group as a PhD student. Welcome Weitao!
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May 1, 2016
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Hantong Chen (Materials Science) joins the group as an undergraduate researcher. Welcome Hantong!
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April 1, 2016
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Qing's review article on Cu oxidation is accepted in surface science. Congratulations Qing!
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March 14-18, 2016
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The group presents three manuscripts at the APS March meeting in Baltimore that are lead by WAS and Qing.
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March 1, 2016
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Yaguang Guo is currently visiting us. Yaguang is a Ph.D. student working with Professor Qian Wang at the Center for Applied Physics and Technology in Peking University.
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Feb 28, 2016
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Professor Patrick Norman is visiting the group from KTH, Sweden.
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August 26, 2015
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WAS gives an invited talk at Ames National Lab, Iowa, USA
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June 23, 2015
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WAS gives an invited talk in the department of Engineering at Peking University, Beijing, China
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June 12, 2015
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WAS gives an invited talk at the University of Science and Technology of China, Heifei, China
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June 5, 2015
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WAS gives an invited talk in Materials Genome Department at Shanghai University, Shanghai, China
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June 1, 2015
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WAS visits the University of Science and Technology in China for a one month as a Visiting Professor.
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May 15, 2015
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Timothy Yang joins the group as a Masters student.
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March 2-6, 2015
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The group presents three manuscripts at the APS March meeting in San Antonio that are lead by WAS, Guo and Qing.
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March 1, 2015
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Hongli Guo is visiting us. Hongli is a Ph.D. student working with Professor Jin Zhao in ICQD/Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, University of Science and Technology of China, Hefei.
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January 1, 2015
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Qing's article on oxidation of stepped Cu surface is published in JPCC. Congratulations Qing!
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January 1, 2015
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WAS joins the department of Mechanical engineering and Materials Science at the University of Pittsburgh.
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