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Accelerating research of complex chemistry problems
Post, January 19, 2022 • The Exascale Catalytic Chemistry project, a partnership with Sandia, Argonne, and Pacific Northwest national laboratories, and Brown and Northeastern universities, started in 2017 and brings together physical chemists and applied mathematicians to design computational tools that can take advantage of the world's most powerful computers to speed up understanding of...
Exascale Catalytic Chemistry project, a partnership with Sandia, Argonne, and Pacific Northwest national laboratories, and Brown and Northeastern universities, started in 2017 and brings together physical chemists and applied mathematicians to design computational tools

Automated Development of a Comprehensive Microkinetic Model for Catalysis
Post, June 16, 2026 • Combustion Research Facility researchers Chris Kliewer, Judit Zádor, Shinae Kim and Eric Smoll published a paper in "The Journal of Physical Chemistry C" on "Automated Theoretical Investigation of the Ammonia Decomposition Reaction Network on Pt(111)". In this work, the authors mapped out the potential energy surfaces of ammonia decomposition and...

CRF confronts COVID-19 and gets back to work
Post, March 8, 2021 • The 2020 outbreak of COVID-19 affected all of the Labs’ sites with enforced stay-at-home orders in most locations. The Chemistry, Combustion and Materials Science Center, including the CRF, is located in California where the governor mandated a statewide quarantine in March 2020, which stayed in force for more than eight...

CRF Researcher Recognized for Outstanding Mentorship from ORISE
Post, February 9, 2026 • Pieterjan Robbe received recognition as an outstanding mentor on the ORISE (Oak Ridge Institute for Science and Education) website in celebration of National Mentoring Month (January 2026). Pieterjan was nominated by his former SCGSR grad student intern, Aleksei Sorokin, who summarized, “Dr. Pieterjan Robbe was my collaborating scientist and mentor...
Pieterjan looking off in the distance smiling

David Chandler Awarded Herschbach Medal
Post, December 3, 2025 • David W. Chandler was awarded the Dudley Herschbach Medal at the XXIX Dynamics Of Molecular Collisions meeting in Snowbird Utah, July 6-11, 2025. The medal, named for Professor Dudley Herschbach (Harvard University), who won the Nobel Prize in Chemistry in 1986, recognizes “bold and architectural work, inspiring and empowering” in...

Dedication, curiosity earn chemist DOE Early Career Award
Post, June 16, 2022 • CRF Scientist Krupa Ramasesha Each year, the Department of Energy awards five-year, $2.5M, Early Career Award grants to young scientists, chosen through a highly competitive research proposal selection process. For CRF scientist Krupa Ramasesha, winning the Department of Energy’s Early Career Award means that she can launch an in-depth study...
|Krupa Ramasesha

Fast, Accurate Turbulent Combustion Simulations
Post, April 1, 2026 • Cristian Lacey and Jackie Chen, together with researchers from Ulsan National Institute of Science and Technology (Korea) and Pukyong National University (Korea), have published a paper entitled "Time-dependent-bases with local CUR decomposition method for accelerating turbulent combustion simulations" in Combustion and Flame. This work presents a reduced-order modeling framework that...

Finding a molecular needle in a haystack
Post, July 7, 2017 • Bálint Sztáray, left, from the University of the Pacific, and Sandia National Laboratories chemist David Osborn display the PEPICO instrument. Sandia Labs creates better ‘fingerprints’ to detect elusive, valuable chemical compounds By Sarah Sewel Imagine being able to see the entire Statue of Liberty and a small ant on its...

Foundation Models Accelerate Gas-Phase Kinetics Calculations
Post, June 16, 2026 • Judit Zádor, together with CRF summer intern Daniel Kendall (UCLA), published a paper in "The Journal of Physical Chemistry A" on "Benchmarking the UMA Foundation Interatomic Potential for Gas-Phase Chemical Kinetics". In this work, the authors use the automated KinBot workflow to benchmark Meta’s Universal Models for Atoms (UMA) foundation model...

Generative Design of Active Sites on Arbitrary Catalysts
Post, June 12, 2026 • Judit Zádor co-organized this year's "Faraday Discussion on Bridging the gap from surface science to heterogeneous catalysis" that was held in London, United Kingdom, April 20th-22nd. At this meeting she and fellow CRF researcher Matthew Johnson presented their development, with collaborator Richard West from Northeastern University, of an interpretable machine-learning framework...

Hydrogen Peroxide Formation Mechanisms in Liquid Anode and Cathode Discharges
Post, May 27, 2026 • In order to better understand the mechanism for plasma-induced formation of hydrogen peroxide (H2O2), a key reactive species in plasma processing, Jonathan Frank, Erxiong Huang and Sebastian Pfaff from the CRF, with colleagues Jae Hyun Nam and Peter J Bruggeman from the University of Minnesota, carried out spatially and time-resolved...

Improving understanding of advanced Light-Emitting Materials
Post, December 3, 2025 • Laura McCaslin, CRF postdocs Varun Rishi and Ali Abou Taka and Hrant Hratchian (UC Merced), published a paper in "The Journal of Physical Chemistry Letters" on "Quantifying Design Principles for Light-Emitting Materials with Inverted Singlet–Triplet Energy Gaps." Most organic light-emitting materials lose efficiency because 75% of excitons are non-emissive triplets....

In Memory of Jim Miller
Post, November 23, 2021 • Jim Miller In Memoriam: Jim Miller (1946–2021) Jim Miller dedicated his life to science while never losing either his warmth and interest in the people around him or his interest in the world. A theorist and research scientist, Jim was known as one of the early developers of CHEMKIN, the...
Combustion Research Facility

Judit Zádor awarded a Gauss Professorship
Post, February 4, 2026 • Judit Zádor (DMTS 8353) was awarded a Gauss Professorship by the Göttingen Academy of Sciences in Lower Saxony. The Gauss Professorship, established on the 100th anniversary of Carl Friedrich Gauss’ death, offers outstanding scientists from outside Germany the opportunity to temporarily, and in a sense symbolically, occupy the chair of...

Judit Zádor Elected Fellow of The Combustion Institute
Post, March 5, 2024 • Judit Zádor (8353), a physical chemist, has been elected a 2024 Fellow of The Combustion Institute “for exceptional contributions in theoretical chemical kinetics and innovations in approaches for automating quantum chemical calculations.” The lifetime honorific title of Fellow is a testament to active participation in the combustion field through publications...
Judit Zador

Measurements via Double-resonance Ion Imaging Mass Spectrometry
Post, May 27, 2026 • CRF researchers Haw-Wei Lin, Eric Smoll, Jonathan Frank and Dave Chandler published a paper in Journal of Physics B entitled, "Absolute Cross Section Measurements via Double Resonance Ion-Imaging Mass Spectrometry: The mp51/2 n(p′/f′) Autoionizing Rydberg States of Argon." Employing a novel in situ double-resonance scheme using an ion-imaging mass spectrometer...

Neighboring Groups can turn Quantum Tunneling On and Off
Post, May 6, 2026 • Tim Zwier, Judit Zádor and Blair Welsh from the CRF, with colleagues Sven Herbers from the Université Paris Est and Edwin L Sibert III from University of Wisconsin Madison, published a paper on "Methyl Rotor State-Dependent Quenching of OH Tunneling in 2,6-Dimethylphenol" in "The Journal of Physical Chemistry Letters". Tunneling...

New Formation Mechanism for Surface Oxide Observed in Pt Catalysis
Post, June 12, 2026 • Chris Kliewer, together with Timothy Livingston Large and Brian Patterson, published a paper in "The Journal of Physical Chemistry C" on "Kinetics of the Formation of a High-Temperature Surface Oxide on Pt(111) under Near-Ambient Pressure O2" In this work, the authors used near-ambient pressure X-ray photoelectron spectroscopy (NAP-XPS) to investigate...

New Perspectives on Vibrational Energy Transfer in Energetic Materials
Post, May 6, 2026 • CRF researchers Daniel Carlson, Paul Schrader, Kendrew Au, and Krupa Ramasesha, together with River Leversee from CU Boulder and Sandia colleagues Neil Cole-Filipiak, Robert Knepper, and Mitchell Wood, have employed ultrafast spectroscopic tools to probe the detailed energy flow that determines initiation processes in energetic materials. Their work is highlighted...
Journal cover

Nils Hansen Receives Wilhelm Jost Memorial Medal
Post, June 24, 2024 • Nils Hansen, a physical chemist, has been chosen to receive the Wilhelm Jost Memorial Medal and deliver the Jost memorial lectures, awarded by the Göttingen Academy of Sciences and Humanities with guidance from the German Bunsen Society for Physical Chemistry. This award is given to an internationally acclaimed physical chemist...
Nils Hansen, a physical chemist, working

Paul Miles honored with Lifetime Achievement Award
Post, December 17, 2025 • For more than 30 years, Paul Miles has driven breakthroughs in engine-combustion research at Sandia National Laboratories; in recognition of his transformative contributions, he has been honored with the DOE Vehicle Technologies Office Lifetime Achievement Award. Paul’s honor is the culmination of decades of conducting and supervising research projects funded...

Real-Time Monitoring of CO2 Reduction
Post, May 11, 2026 • CRF researchers Nils Hansen and Emma Litzer together with colleagues Jawaher Mosrati, Thomas Bierkandt, Markus Köhler (all DLR Stuttgart), and Soufiane Bahou, Malte Wasgien, and Ali Abdel-Mageed (all Leibniz Institute for Catalysis), published a paper on "Real-Time Monitoring of CO2 Reduction on Supported Catalysts Using Near-Surface Molecular Beam Mass Spectrometry...

Sandia hosts Chinese delegation
Post, May 3, 2017 • by Michael Padilla Opening doors for innovation and entrepreneurships opportunities is key for Sandia/California.  As part of that commitment, Sandia/California hosted a delegation of municipal leaders from Luzhou, China, on Thursday, April 20. Luzhou, located in the Sichuan Province of China, is known as the wine city of China.  “Partnering with...

Sandia National Laboratories Honors David Osborn’s Remarkable Career in Chemical Physics
Post, February 20, 2026 • Sandia National Laboratories recently hosted a one-day “Colloquium on Chemical Dynamics” to celebrate the extraordinary career of David Osborn, a distinguished physical chemist in the Combustion Research Facility. The event brought together 70 colleagues, collaborators, and friends—including several who traveled from Europe—to honor David’s scientific contributions, leadership, and lasting impact...
Results 1–25 of 29