Results 201 to 210 of about 179,623 (305)

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

Combined C-terminal truncation and point mutations in HBx in genotype D1 HBV-associated hepatocellular carcinoma. [PDF]

open access: yesInfect Agent Cancer
Yu M   +7 more
europepmc   +1 more source

A Versatile‐Designable Framework for Active and Programmable Shape‐Morphing Soft Matter Systems: From Inverse Design to Closed‐Loop Control

open access: yesAdvanced Science, EarlyView.
A versatile framework integrates addressable electrothermal actuation and strain‐constraint mechanisms to construct programmable shape‐morphing soft matter systems. By combining an analytical inverse design strategy for high‐fidelity 3D surface reconstruction with deep learning‐based closed‐loop control, this approach enables zero‐energy shape locking,
Kai Liu   +5 more
wiley   +1 more source

La1: an evolutionarily conserved player in the Arabidopsis telomerase complex. [PDF]

open access: yesPlant Cell Rep
Phadke C   +8 more
europepmc   +1 more source

Phase‐Resolved Dual Control of Phenol Photodissociation at the Air–Water Interface From Structure‐Resolved Statistics

open access: yesAdvanced Science, EarlyView.
Faster phenol photolysis at the air–water interface arises from two cooperative factors: a more favorable initial microenvironment for solvent‐side electron stabilization, which lowers CI access, and a more labile hydrogen‐bond network, which more readily reorganizes to stabilize the dark‐state intermediate.
Qiang Yin   +8 more
wiley   +1 more source

Probing Electrocatalyst Design for Product Selectivity in CO2 Reduction

open access: yesAdvanced Science, EarlyView.
Selective CO2 electroreduction is controlled by catalyst structure, dynamic surface reconstruction, adsorbate interactions, and reaction microenvironment. This review summarizes Cu‐ and non‐Cu‐based catalysts, single‐atom and molecular systems, degradation pathways, and operando/computational strategies for steering CO2RR toward hydrocarbons ...
Suvodeep Sen   +5 more
wiley   +1 more source

Deep Learning Prediction of O‐Glycopeptide Tandem Mass Spectra Enhances O‐Glycoproteomics

open access: yesAdvanced Science, EarlyView.
DeepGPO integrates Transformer and graph neural networks with tailored training strategies, including data augmentation, loss re‐weighting, and pre‐training, to achieve high‐quality O‐glycopeptide MS/MS spectra prediction. The predicted MS/MS spectra are used to localize O‐glycosylation sites from HCD MS/MS data, enhancing O‐glycoproteomics analysis ...
Yu Zong, Yuxin Wang, Liang Qiao
wiley   +1 more source

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