Results 231 to 240 of about 590,832 (344)

The Newly Discovered Pathway for Oxygen Evolution Reaction: In‐Situ/Operando Characterization Techniques for Catalyst Development

open access: yesCarbon Energy, EarlyView.
This study introduces a newly discovered oxide path mechanism (OPM) for the oxygen evolution reaction (OER), emphasizing the role of in‐situ and operando characterization techniques in unraveling catalyst behavior under realistic conditions. The integration of advanced spectroscopic methods provides new mechanistic insights for the design of highly ...
Rabia Khalid   +4 more
wiley   +1 more source

Fluctuation theorems for autonomous work. [PDF]

open access: yesProc Natl Acad Sci U S A
Jarzynski C, Deffner S, Rahav S.
europepmc   +1 more source

Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches

open access: yesChemistry – A European Journal, EarlyView.
ABSTRACT Machine learning (ML) models are increasingly used in quantum chemistry, but their reliability hinges on uncertainty quantification (UQ). In this study, we compare two prominent UQ paradigms—deep evidential regression (DER) and deep ensembles—on the QM9 and WS22 datasets, with a specific emphasis on the role of post hoc calibration.
Bidhan Chandra Garain   +3 more
wiley   +1 more source

Optimal model‐based design of experiments for parameter precision: Supercritical extraction case

open access: yesThe Canadian Journal of Chemical Engineering, EarlyView.
Abstract This study investigates the process of chamomile oil extraction from flowers. A parameter‐distributed model consisting of a set of partial differential equations is used to describe the governing mass transfer phenomena in a cylindrical packed bed with solid chamomile particles under supercritical conditions using carbon dioxide as a solvent ...
Oliwer Sliczniuk, Pekka Oinas
wiley   +1 more source

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