Results 181 to 190 of about 117,044 (300)

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

open access: yesAdvanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue   +6 more
wiley   +1 more source

A General Approach for Estimating Projective IRT Models. [PDF]

open access: yesAppl Psychol Meas
Chalmers RP, Falk CF, Reise SP.
europepmc   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

open access: yesAdvanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu   +5 more
wiley   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

open access: yesAdvanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan   +8 more
wiley   +1 more source

Covariant Approach to the Geometric Dilution of Precision. [PDF]

open access: yesSensors (Basel)
Montesinos RS   +2 more
europepmc   +1 more source

Symmetry‐Driven Unconventional Magnetoelectric Coupling in Perovskite Altermagnets: From Bulk to the Two‐Dimensional Limit

open access: yesAdvanced Science, EarlyView.
The symmetry‐driven coexistence of altermagnetism and (anti)ferroelectricity in perovskites shows a strong dimensional dependence. Upon reducing the system from bulk to the two‐dimensional limit, only C‐type antiferromagnetic order retains ferroelectrically switchable altermagnetism, whereas A‐ and G‐type orders become conventional antiferromagnets ...
Zhou Cui   +6 more
wiley   +1 more source

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