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Foundation Models Accelerate Gas-Phase Kinetics Calculations

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 for gas-phase kinetics applications across…

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Automated Development of a Comprehensive Microkinetic Model for Catalysis

June 16, 2026

Automated Development of a Comprehensive Microkinetic Model for Catalysis

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New Formation Mechanism for Surface Oxide Observed in Pt Catalysis

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 the oxygen surface coverage on…

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Generative Design of Active Sites on Arbitrary Catalysts

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 using Subgraph Isomorphic Decision Trees…

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Measurements via Double-resonance Ion Imaging Mass Spectrometry

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 that can accurately measure absolute…

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Hydrogen Peroxide Formation Mechanisms in Liquid Anode and Cathode Discharges

May 27, 2026

Hydrogen Peroxide Formation Mechanisms in Liquid Anode and Cathode Discharges

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Real-Time Monitoring of CO2 Reduction

May 11, 2026

Real-Time Monitoring of CO2 Reduction

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Neighboring Groups can turn Quantum Tunneling On and Off

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 is a purely quantum process…

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New Perspectives on Vibrational Energy Transfer in Energetic Materials

May 6, 2026

New Perspectives on Vibrational Energy Transfer in Energetic Materials

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Transient Pulse-Response for Complex Systems

May 6, 2026

CRF researchers Nils Hansen, Emma Litzer, and David Osborn, together with colleagues Wenqi Zhou, Alexander R. Morey, Carey Chang and Coleman X. Kronawitter from UC Davis, published a paper on “Transient Pulse-Response Time-of-Flight Mass Spectrometry for Complex, Deactivating Heterogeneous Catalytic Systems: Application to Ethane Dehydroaromatization” in “The Journal of Physical Chemistry C”. In this work,…

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