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!
May 10th, 2023 Timothy successfully defended his PhD ... Congratulations Timothy
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!
March 9th, 2023 Timothy gave a talk at the APS March meeting on electrochemical modeling
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"
March 7th, 2023 Pandu and Chris gave a talk in the APS March meeting on development of machine learning potentials for metal oxides
January 11th, 2023 I'd like to welcome Jessica Niznik to the group.
January 10th, 2023 I'd like to welcome Jack McEver to the group.
January 9th, 2023 Pandu paper "Development and Validation of Versatile Deep Atomistic Potentials for Metal Oxides" is published in J. Phys. Chem. Lett. Congratulations!
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.
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.
Aug 26th, 2022 Congratulations to Timothy. His paper "Designing multinary noble metal-free catalyst for hydrogen evolution reaction" is published in Electrochemical Science Advances.
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.
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.
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.
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.!
April 27, 2022 WAS manuscript "Emergence of local scaling relations in adsorption energies on high-entropy alloys" is published in npj Computational Materials Science!
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!
February 1st, 2022 I'd like to welcome Dr. Pandu Wisesa to the group.
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!
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!
January 11, 2022 WAS manuscript “Dimensional Control over Metal Halide Perovskite Crystallization Guided by Active Learning" is published in Chemistry of Materials. Congratulations!
January 11, 2022 Christian manuscript on “Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers is accepted in Applied Materials today. Congratulations!
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!
January 6, 2022 Dylan and Chris manuscript "Convergence acceleration in machine learning potentials for atomistic simulations" is accepted in Digital Discovery. Congratulations!
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!
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
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
October 25, 2021 WAS manuscript "Stability and Electronic Properties of Two-Dimensional Metal-Organic Perovskites in Janus Phase" is accepted in APL Materials.
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.
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.
September 15, 2021 Timothy manuscript "Revisiting trends in the exchange current for hydrogen evolution" is published in Catalysis Science & Technology. Congratulations Timothy.
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!
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
August 11, 2021 WAS manuscript "Grain Boundaries in Methylammonium Lead Halide Perovskites Facilitate Water Diffusion" is published in Advanced Energy and Sustainability Research.
July 20, 2021 Congratulations to Muztoba for successfully defending his Masters degree.
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
July 18, 2021 Timothy accepted an internship offer from NASA Glenn Research Center!! Congratulations Timothy.
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
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.
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!
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!
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!
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.
July 12-14, 2017 WAS visits the group of Professor Andrew Rappe at the University of Pennsylvania.
July 10, 2017 Cliff's manuscript on the Structure of defects on anatase TiO2(001) surfaces is published in Nanoscale. Congratulations Cliff.
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!
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 Cliff defended successfully is PhD degree at Hefei. Congratulations Dr. Cliff!
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!
May 4, 2017 Weitao Shan passed the PhD comprehensive exam. Congratulations Weitao!
May 3, 2017 Zihao Huang (Mechanical Engineering) joins the group as an undergraduate researcher. Welcome Zihao!
April 7, 2017 WAS gives an invited talk at the National Energy Technology Laboratory, Pittsburgh, USA.
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).
April 3, 2017 Timothy Yang successfully defends his Masters Thesis. “Tuning the hydrogen evolution activity of β-Mo2C nanoparticles via control of their growth conditions”. Congratulations Timothy!
March 21, 2017 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!
March 21, 2017 Timothy and Weitao presents a poster about the research of the group for Pitt Day in Harrisburg.
March 13-17, 2017 The group presents three manuscripts at the APS March meeting in New Orleans that are lead by WAS, Yang and Curnan.
March 2, 2017 Timothy Yang publishes his first manuscript in Nanoscale! Congratulations Timothy!
March 1, 2017 Hongjian Liao (Mechanical Engineering) joins the group as an undergraduate researcher. Welcome Hongjian!
December 15, 2016 Yaguang manuscript on the nature of grain boundaries in perovskite cesium lead halides is accepted in JPCC. Congratulations Yaguang.
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)
September 21, 2016 Weibin manuscript on ultrafast dynamics in CH3OH/TiO2 rutile interface was accepted in JACS. Congratulations Weibin.
September 21, 2016 Hongli manuscript on LaAlO3/SrTiO3 interface was accepted in PCCP. Congratulations Hongli.
August 29, 2016 Qing joined PDF solutions as a Statistical Method Developer. Congratulations Qing on the new job and you will be certainly missed!
July 23-27, 2016 WAS visits the Fritz-Haber-Institut in Berlin.
July 14, 2016 WAS gives an invited talk in the department of Engineering at Peking University, Beijing, China
July 9, 2016 WAS gives an invited at the University of Science and Technology of China, Heifei, China
July 1, 2016 Dr. Matthew Curnan joins the group as a post-doctoral research associate. Welcome Matt!
June 14, 2016 Qing's study on step edges of Cu surfaces is accepted in JPCL. Congratulations Qing!
May 1, 2016 Weitao Shan joins the group as a PhD student. Welcome Weitao!
May 1, 2016 Hantong Chen (Materials Science) joins the group as an undergraduate researcher. Welcome Hantong!
April 1, 2016 Qing's review article on Cu oxidation is accepted in surface science. Congratulations Qing!
March 14-18, 2016 The group presents three manuscripts at the APS March meeting in Baltimore that are lead by WAS and Qing.
March 1, 2016 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.
Feb 28, 2016 Professor Patrick Norman is visiting the group from KTH, Sweden.
August 26, 2015 WAS gives an invited talk at Ames National Lab, Iowa, USA
June 23, 2015 WAS gives an invited talk in the department of Engineering at Peking University, Beijing, China
June 12, 2015 WAS gives an invited talk at the University of Science and Technology of China, Heifei, China
June 5, 2015 WAS gives an invited talk in Materials Genome Department at Shanghai University, Shanghai, China
June 1, 2015 WAS visits the University of Science and Technology in China for a one month as a Visiting Professor.
May 15, 2015 Timothy Yang joins the group as a Masters student.
March 2-6, 2015 The group presents three manuscripts at the APS March meeting in San Antonio that are lead by WAS, Guo and Qing.
March 1, 2015 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.
January 1, 2015 Qing's article on oxidation of stepped Cu surface is published in JPCC. Congratulations Qing!
January 1, 2015 WAS joins the department of Mechanical engineering and Materials Science at the University of Pittsburgh.