Congrats YRG received Maximize ACCESS Grant
Congratulations to Ye Research Group awarded a Maximize ACCESS computer grant of 4 millions core hours! This computational resource has an estimated value of $17,640, which will support YRG to design novel materials for small molecule activation and conversion. Sep 15, 2023
Congrats Dr. Ye received NSF Grant
Congratulations to Dr. Jingyun Ye was recently awarded a NSF grant for three years! They're diving into "Computational Data-Driven Metal-Free Catalysts Discovery for Small Molecule Activation". With the support, Ye research group are on a mission to design and develop energy-saving, environmentally friendly, and low-cost metal-free catalysts for CO2 conversion and more.
Aug 6, 2023Congrats our review paper accepted by Chem. Phys. Rev.
Congradulate on our paper on "Computational Quantum Chemistry of Metal–Organic Frameworks" accepted in Chem. Phys. Rev. This paper reviews we review the computational methodologies used for MOFs studies, especially Kohn–Sham density functional theory and combined quantum mechanical and molecular mechanical methods for calculating their structural, electronic, and magnetic properties, as well as for understanding the mechanisms of MOFs applied in thermal conduction, gas adsorption, separation, storage, and sensing, thermal catalysis, photocatalysis, and electrocatalysis.
July 7, 2023Congrats our review paper accepted by Chem. Commun.
Congradulate on our paper on "Metal/metal-oxide interface catalysed thermal and electrochemical CO2 conversion: A perspective from DFT-based studies" accepted in Chem. Commun. (IF=6.222). This paper reviews computational studies on the interface of Metal/metal-oxide catalyst in CO2 conversion.
June 7, 2023Congrats Dr. Ye received Faculty Development Fund
Dr. Ye received the Faculty Development Fund supported by Duquesne University. The fund will be used to support undergraduate summer reserach. Congratulations!
April 5, 2023ACS Spring Meeting, 2023
Dr. Ye presented two talks in ACS Spring Meeting and met with Truhlar group alumni and many friends in Catalysis.
Dinner with Friends 
Professor Ye named Associate Editor of Journal of CO2 Utilization
Dr. Ye named Associate Editor of Journal of CO2 Utilization. “I am very happy to accept the invitation to be an associate editor of Journal of CO2 Utilization. Thanks the journal and publisher for recognizing my expertise in CO2 conversion and computational modeling. I am starting this new role in January 2023. Looking forward to reading novel research work on CO2 utilization and working with colleague of the journal to make the JCU another milestone!” -Jingyun Ye
Congradulate to Dr. Ye on her new role.
January 7, 2023Welcome Santu join Ye Research Group
Santu did his Ph.D. under the supervision of Prof. Pranab Sarkar, Department of Chemistry, Visva-Bharati, Santiniketan, India. He moved to Israel and worked at the computational materials science laboratory with Prof. Maytal Caspary Toroker in the Department of Materials Science and Engineering, Technion-Israel Institute of Technology, Haifa.
Warmly welcome Dr. Santu to join Ye's research group as a postdoctoral associate.
January 3, 2023J. Phys. Chem. C paper accepted!
Congradulate on our work on Frustrated Lewis pairs for alkyne semi-hydrogenation accepted in J. Phys. Chem. C (IF=4.126). The title of paper is "Understanding the Reactivity, Selectivity and Deactivation of Frustrated Lewis Pairs for Semihydrogenation of Acetylene".
Congradulate to Megan, who is an undergraduate student in Ye Research Group and this is her first paper.
October 13, 2022Small paper accepted!
Congradulate on our collaborated work with Dr. Brown and Dr. Hill group accepted in Small (IF=15.15). The title of paper is "Enhanced crystallinity of covalent organic frameworks formed under physical confinement by exfoliated graphene".
September 20, 2022Welcome, Jacob and Allison!
Jacob with biochemistry major and Allison with Environmental Chemistry major join Ye Researh Group for undergraduate research.
Jacob is currently a freshman at Duquesne. He is a member of the ACS and Friends of Doctors Without Borders. In his free time, he enjoy going to the beach and spending time with his dogs.
Allison is a member of the American Chemical Society, as well as the Ecology and Evergreen clubs. She is the VP of Finance for the Duquesne Towers RHA and enjoy exploring the city and being in the outdoors.
September 12, 2022Angewandte Chemie paper accepted!
Congradulate on our collaborated work with Dr. Silvana Andreescu group accepted in Angewandte Chemie (IF=16.82). The title of paper is "Nanoelectrochemistry Reveals Selective Interactions of Perfluoroalkyl Substances (PFASs) with Silver Nanoparticles".
July 13, 2022J. Phys. Chem. C paper accepted!
Congradulate on our paper in title of "Effect of Missing-Linker Defects on CO2 Hydrogenation to Methanol by Cu Nanoparticles in UiO-66" accepted in the Journal of Physical Chemistry C (IF=4.126)!
July 6, 2022Congraduate to Dr. Ye
Congradulate to Dr. Ye receving the outstanding ACS PRF reviewers in 2022.
June 28, 2022J. Am. Chem. Soc. paper accepted!
Congradulate on our paper in title of "A Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces" accepted in the Journal of American Chemical Society (IF=15.419)!
June 16, 2022Congratulations to Megan!
Megan was selected to receive this year's Joseph'82 and Rachel Loo Undergraduate Research Award. The award will reimburse up to $500 expenses in support of your research. Let's wish Megan to have her first auothered paper on alkyne semi-hydrogenation catalyzed by FLPs this summer.
April 5, 2022J. Mater. Chem. A paper online
Congradulate our review paper accepted in the journal of Material Chemistry A (IF=12.732)! "Advances in Studies of Structural Effect of the Supported Ni Catalyst for CO2 Hydrogenation: from Nanoparticle to Single Atom Catalyst", J. Mater. Chem. A, 2022,10, 5792-5812.
Febuary 1, 2022Pacifichem 2021 Congress
Dr. Ye was invited to give a talk on "Computational study of the effect of missing linker defects on the activity of Cu/UiO-66 catalyst for CO2 hydrogenation to methanol" in the session "Theory and Computation for Efficient Utilization of Energy and Resources (#175)" of Pacifichem 2021 Congress.
December 20, 20212022 XSEDE Supercomputer Grant award!
Ye Researh Group awarded 8 million Core-hours XSEDE Supercomputer Research Grant (CHE200106 Renewal) for 2022. The estimated value of these awarded resources is $34,658.76.
December 15, 2021Special issue on Catalysts
Prof. Jingyun Ye together with Prof. Gyu Leem and Prof.Yifeng Zhu is organizing a special issue "Theoretical and Experimental Advance in Catalytic CO2 Hydrogenation to Produce Methanol" on journal Catalysts [IF=4.16]. This Special Issue will present the most recent and significant theoretical and experimental studies and discoveries on heterogeneous and homogeneous catalysts including thermoal-, photo-, electro-catalysis for CO2 hydrogenation to methanol. Original papers on the above topics and short reviews are welcome for submission. The link is https://www.mdpi.com/journal/catalysts/special_issues/CO2_Hydro
Submission Deadline: 31 July 2022
November 25, 2021Special issue on Frontiers in Catalysis
Dr. Jingyun Ye together with Dr. Indrani Choudhuri and Dr.Xin-Ping Wu is organizing a special issue "Theory, Modelling and Advancement of Microporous and Mesoporous Materials towards Catalytic Application" on Frontiers in Catalysis. If you work with Microporous/Mesoporous Materials for Catalysis, Please submit your research here. https://www.frontiersin.org/research-topics/29784/theory-modelling-and-advancement-of-microporous-and-mesoporous-materials-towards-catalytic-applicati
Submission Deadline: 25 March 2022
Novemeber 2, 2021Welcome, Ben!
Ben joins Ye Researh Group for undergraduate research. He is currently an undergraduate student majoring in Chemical Engineering. Welcome, Ben!
September 10, 2021Welcome, GuangSheng!
Guangsheng has completed bachelors in Chemicall engineering from Southwest Petroleum University, China. Finished masters in mechanical engineering from Fuzhou university, with research interests in computational catalysis. Welcome!
September 6, 2021Welcome, Matt and Dillon!
Matt and Dillon are both undergraduate students with Software Engineering major join Ye Researh Group for undergraduate research for the Fall 2021. Welcome!
September 1, 2021Welcome, Zach and Dakota!
Zach with Chemistry major and Dakota with Chemistry major & Materials Engineering Minor join Ye Researh Group for undergraduate research for the Fall semster. Welcome!
August 30, 2021Welcome, Gaurav!
Gaurav has completed bachelors in mechanical engineering from the university of Pune, India. Finished masters in mechanical engineering from university of Wyoming, with research interests in computational materials science. He like travelling, exploring local cuisines, and listening to music.
August 1, 2021Congratulations, Megan!
Megan was selected to receive the Walsh Fellowship. The purpose of the Fellowship is to support undergraduate students for the summer to facilitate their research activities by providing funds for stipend, equipment and supplies, and travel to conferences. Megan will contine to work in Ye Researh Group on "Computational study of Frustrated Lewis Pairs for CO 2 conversion". Congratulations!
April 16, 2021Congratulations, Gianna!
Gianna has received the 2021 ACS Undergraduate Award in Physical Chemistry, because of her outstanding achievements in computational chemistry. She joined Ye Researh Group since August, 2020 and works on "Computational study of Frustrated Lewis Pairs for CO2 conversion". Congratulations!
April 5, 2021Welcome, Justin and Megan!
Justin Juan with Chemistry major and Megan McEwen with Biomolecular Science & Chemistry major join Ye Researh Group for undergraduate research for the spring semster.
Febuary 1, 2021Welcome, Chathura!
Chathura buddika Wijethunga joins Ye Researh Group as a graduate student. He completed his bachelors, in Chemistry( honor) from University of Peradeniya, Sri Lanka. For his undergraduate research, he worked on nanoparticles, Superpacitors, Cathode materials for Lithium Ion Batteries and ZnBr2 flow Battery for future energy crisis and eco-friendly energy sources. He is interested in using computational modeling to discover new multi- beneficial materials to solve environmental and energy problems and be an innovative chemist.
January 13, 2021XSEDE Supercomputer Grant award!
Ye Researh Group awarded XSEDE Supercomputer Research Grant (TG-CHE200106) to study the nanoparticles supported on MOFs for catalysis. The estimated value of these awarded resources is $1,153,0.86.
December 15, 2020Gianna Presented in a Conference!
Gianna Valenti attended The 3rd Annual Binghamton University (Virtual) Conference in Undergraduate Chemistry Research. She was selected to give an oral presentation on "Computational Study of the Activity of Frustrated Lewis Pairs on CO2 Hydrogenation to Formic Acid". She attended the Keynote Lecture: “The Lithium Battery: From a Dream to Domination of Energy Storage”, which was presented by Prof. M. Stanley Whittingham, 2019 Nobel Laureate in Chemistry. Good job, Gianna!
November 7, 2020Welcome, Gianna!
Gianna Valenti joins Ye Researh Group for undergraduate research. She is currently an undergraduate student majoring in Biomolecular Science. She is a part of Clarkson's Golden Knight Battalion Army ROTC program as well as Clarkson's Doctors Without Borders club. She enjoys the outdoors and travelling.
August 19, 2020