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Liu Group to Host 5th Houk Research Conference (HRC) at Pitt
We are excited to announce that registration is now officially open for the 5th Houk Research Conference (HRC) , which will be hosted here at the University of Pittsburgh from June 24–26, 2026 . Co-organized by Prof. Peng Liu and Prof. Zhongyue (John) Yang (Vanderbilt University), the 2026 HRC will convene under the theme "Bridging Computation, Experiment, and Data." The event will honor the distinguished career of Prof. Kendall N. Houk (UCLA) and celebrate the vibrant comm
2 days ago2 min read
Grace Scofield and Haleigh Bos Awarded 2026 GAANN Fellowships
Grace Scofield and Haleigh Bos have been awarded the 2026 Department of Education GAANN Fellowships . The Graduate Assistance in Areas of National Need (GAANN) Fellowship is a prestigious program designed to train the next generation of teachers and scholars in critical areas of national need. This fellowship offers a unique opportunity for students committed to advancing both research and teaching. Fellows engage in cross-disciplinary research, collaborating with two disti
Jan 12 min read
Liu Group Celebrates the Holidays with Axes and Trivia
The Peng Liu Group took a well-deserved break from the computational cluster this week to celebrate the holiday season with some sharp competition. The group headed to Ace Axe Throwing in Homestead, PA, for an afternoon of team building and target practice. Trading their keyboards for hatchets, group members tested their aim and precision in a high-energy tournament. It was a fantastic opportunity to unwind and enjoy each other's company outside the lab environment. Annual T
Dec 18, 20251 min read
Department Unveils Newly Renovated Theory Graduate Student Suite and Conference Room in Eberly Hall
The group enjoyed the opening of the newly renovated Theory Graduate Student Suite (Room 326) and the adjacent Conference Room (Room 325), both are located across the hallway from our student office on the third floor of Eberly. These upgrades mark a significant investment in the graduate student experience, providing a dedicated environment for socialization, collaboration, and relaxation. The new Theory Graduate Student Suite has been transformed into a modern, multi-funct
Dec 1, 20251 min read
Professor Peng Liu Wins 2025 Excellence in Graduate Mentoring Award
We're thrilled to announce that Professor Peng Liu has been honored with the 2025 Award for Excellence in Graduate Mentoring by the Dietrich School of Arts & Sciences ! This prestigious award celebrates faculty who demonstrate outstanding commitment and effectiveness in mentoring graduate students and fostering a supportive environment for research and professional development. Since joining the University of Pittsburgh’s Department of Chemistry in 2014, Professor Liu has mad
Nov 10, 20251 min read
Congratulations to Corrinne Stahl, Grace Scofield, and Luke Jesikiewicz on Winning the David Pratt Award!
We are absolutely thrilled to announce that former undergraduate researcher Corrinne Stahl (now a graduate student in our group), graduate student Grace Scofield , and former graduate student Luke Jesikiewicz have been recognized as winners of the prestigious David Pratt Award by the Department of Chemistry at the University of Pittsburgh! David Pratt Awardee Corrinne Stahl The David Pratt Award is a particularly meaningful honor within our department. It was established to
Oct 16, 20252 min read
Liu Group at the CIC Annual Meeting
The Liu Group recently traveled to Atlanta, Georgia, to participate in the 2025 Catalysis Innovation Consortium (CIC) Annual Meeting , hosted at Emory University from October 2nd to 4th, 2025. This year's meeting marked a significant milestone for the consortium, achieving its highest-ever registered attendance with 153 participants and a record-breaking 70 posters presented by students and postdocs from member groups. Bridging Academia and Industry The CIC’s mission is to
Oct 5, 20252 min read
Liu Group Presents Latest Research at ACS Fall 2025 in Washington, D.C.
Members of the Peng Liu Group traveled to Washington, D.C. this week to showcase their latest computational chemistry research at the American Chemical Society (ACS) Fall 2025 National Meeting . The group had a strong showing, delivering multiple oral presentations and poster sessions that highlighted our work in mechanistic studies, catalyst design, and cheminformatics. Oral Presentations On Tuesday, August 19th, three group members delivered talks on their current projects:
Aug 19, 20251 min read
Binh Khanh Mai rejoins the group as a Research Assistant Professor
We are thrilled to announce that Dr. Binh Khanh Mai has rejoined the Peng Liu Group today as a Research Assistant Professor, starting August 2025. Binh is a familiar face to many of us, having previously served as a key Postdoctoral Scholar in our lab from 2019 to 2024, where his computational insights played a pivotal role in numerous high-impact projects. Binh brings a wealth of expertise in computational organic chemistry, with a specific focus on elucidating reaction mec
Aug 8, 20252 min read
NSF REU Student Mateo Contreras Presents Research on De Novo Enzymes
We are proud to highlight the work of Mateo Contreras , an NSF Research Experiences for Undergraduates (REU) student in our group, who successfully presented his research today at the Department of Chemistry’s REU Poster Session. Summer Research: Simulating New Enzymes Over the past 10 weeks, Mateo has been working closely with our team to apply molecular dynamics (MD) simulations to study de novo designed enzymes. His project focused on characterizing the structural dynami
Jul 25, 20251 min read
Liu Group Presents at HRC 2025 in Dresden; Pittsburgh to Host 2026 Conference
Members of the Peng Liu Group recently traveled to Dresden, Germany, to attend the 2025 Houk Research Conference (HRC) . Held from June 29 to July 1, 2025, the international symposium brought together leading computational and experimental chemists under the theme "Pushing Back the Frontiers of Science: Combining Computation and Experiment" . Keynote and Presentations Prof. Peng Liu was a featured Plenary Speaker at the conference, delivering a keynote address titled "Compu
Jul 2, 20251 min read
Christian Knox received a Department of Energy SCGSR award
Christian Knox , a third-year PhD student, has been selected to the Department of Energy’s Office of Science Graduate Student Research (SCGSR) program. The SCGSR program offers PhD students the opportunity to advance their thesis research while working at a Department of Energy national laboratory. SCGSR provides its participants with training, expertise, resources and access to state-of-the-art facilities. Knox is one of 79 students from 56 universities across 26 states sele
Jun 30, 20251 min read
Congratulations to Dr. Yu Zhang on Successfully Defending his Ph.D.!
We are thrilled to announce that Yu Zhang has successfully defended his Ph.D. dissertation, titled "Computational Investigations of Transition Metal-Catalyzed Amination and Ring-Opening Metathesis Polymerization." A Multidisciplinary Background Yu joined the Liu Group in 2019 with a strong foundation in theoretical chemistry, having earned his B.S. in Chemistry from Nankai University and an M.S. in Computational Chemistry from the University of Houston, where he worked with
Jun 3, 20252 min read
Mithun Madhusudhanan Awarded Prestigious Andrew Mellon Predoctoral Fellowship
We are delighted to announce that graduate student Mithun C. Madhusudhanan has been awarded the Andrew Mellon Predoctoral Fellowship for the 2025-2026 academic year. This highly competitive fellowship is awarded by the University of Pittsburgh to doctoral students of "exceptional ability and promise" to support their full-time engagement in dissertation research. Research Excellence Since joining the Liu Group in 2022, Mithun has established himself as a talented researche
Apr 14, 20251 min read
Turki Alturaifi Recognized in 2025 CAS Future Leaders Top 100 Program
We are proud to announce that graduate student Turki Alturaifi has been selected for the 2025 CAS Future Leaders Top 100 program . This prestigious initiative by CAS, a division of the American Chemical Society, recognizes early-career scientists from around the world who demonstrate exceptional leadership potential and scientific achievement. As part of the Top 100 cohort, Turki joins a select group of Ph.D. students and postdoctoral scholars chosen from a record-breaking p
Mar 31, 20251 min read
Prof. Peng Liu Named Richard King Mellon Chair of Chemistry
Prof. Peng Liu has been named the Richard King Mellon Chair of Chemistry , effective February 1, 2025. The Richard King Mellon Chair of Chemistry is one of the most prestigious endowed positions within the Department of Chemistry at the University of Pittsburgh. It is named in honor of Richard King Mellon (1899–1970), the financier, philanthropist, and lieutenant general who played a central role in the "Pittsburgh Renaissance." Peng has been a member of the Chemistry Depart
Feb 1, 20251 min read
Congratulations to Dr. Thomas Tugwell on Successfully Defending his Ph.D.!
We are delighted to announce that Thomas Tugwell has successfully defended his Ph.D. dissertation, titled "Computational Approaches to Stereoselectivity Prediction and Catalyst Design." From Synthesis to Simulation Thomas’s path to his doctorate highlights a unique blend of experimental and theoretical expertise. He completed his B.S. in Chemistry at Louisiana State University before earning a Master of Science in Synthetic Organic Chemistry at the University of Pittsburgh
Jan 24, 20251 min read
Congratulations Mithun Madhusudhanan for Receiving a PQI Fellowship for Spring 2025!
Third-year graduate student Mithun Madhusudhanan received a Pittsburgh Quantum Institute (PQI) Fellowship in the Spring 2025 semester. Originally from Irinjalakuda, Kerala, India, he completed his undergraduate studies in Chemistry at the Indian Institute of Science Education and Research (IISER) Thiruvananthapuram. His research focuses on Computational Organic Chemistry, where he employs quantum mechanical calculations to investigate reaction mechanisms and conducts detail
Jan 1, 20251 min read
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