chemical kinetics

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Accelerating discovery by more efficient coupling of theory and experiment
Post, October 7, 2026 • Coordinating effort across modeling, experiment, and theory is a powerful paradigm for discovery of fundamental interactions within complex reaction systems. Linking the experiment reliably to the most fundamental explanations can be challenging, however. CRF researchers Clement Soulié, Judit Zádor, and Leonid Sheps have taken an important step towards making these...

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...

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

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...

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

Plasma-assisted conversion of siloxanes
Post, July 23, 2026 • Siloxanes (organosilicon compounds with silicon–oxygen (Si–O–Si) structures) have a broad range of technology applications, and understanding their chemical transformations is important both for industrial uses and for managing their disposal. Emma Litzer and Nils Hansen, together with colleagues Tanvir I. Farouk, Prangan Nandy, Raziya S. Chowdhury and Shamia Hoque from...

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 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...

Sandians develop new Theory-Informed Kinetics Model
Post, November 25, 2025 • CRF researchers, along with colleagues from Argonne National Laboratory, University of Colorado Boulder, Southeast University Nanjing, Columbia University, Polytecnico Milano, Brown University, Baylor University, and the Technical University of Denmark, have developed a theory-informed kinetics model (ThInK) for the small molecule chemistry (H2 and C1 – C3 species) that forms...