Results 181 to 190 of about 8,515,992 (225)

CLRe: A Synergistic Dual‐Engine Framework for One‐Step Retrosynthesis Prediction

open access: yesAdvanced Science, EarlyView.
CLRe uses a contrastive difficulty score to order pretrained seq2seq fine‐tuning for retrosynthesis. Reaction embeddings define the ranking score, and a cumulative easy‐to‐hard schedule expands from the easiest subset to the full training set while earlier examples remain active.
Tianhao Su   +5 more
wiley   +1 more source

Artificial Intelligence‐Driven Inverse Design of Singlet Fission Candidates in the Acene family

open access: yesAdvanced Science, EarlyView.
In this work, we describe an AI‐driven inverse design platform predicting S1 and T1 energies across acenes with high accuracy. Using Hammett σ constants as descriptors and RNN models coupled with optimization algorithms, it efficiently explores ≈1014 structures, uncovering novel SF candidates from benzene to pentacene. Freely accessible at https://alba.
Rafael G. Uceda   +9 more
wiley   +1 more source

Flat Bands Induced by Non‐Collinear Antiferromagnetism in CoBi2Te4

open access: yesAdvanced Science, EarlyView.
Flat bands emerge at the edges of intrinsically non‐collinear antiferromagnetic CoBi2Te4 two‐septuple layers through the interplay of spin–orbit coupling–driven band inversion and non‐collinear antiferromagnetism, uncovering a previously unexplored mechanism for flat‐band formation and opening new opportunities for strongly correlated quantum states ...
Ziyuan Zhao   +4 more
wiley   +1 more source

Intrinsic Phonons as a Dynamic Control Knob for Catalytic Reactivity in 2D Materials

open access: yesAdvanced Science, EarlyView.
Intrinsic phonon excitations are demonstrated to serve as a dynamic control knob for catalytic reactivity in 2D materials. Mode‐selective lattice vibrations reconstruct the electronic structure, lower oxygen evolution reaction barriers, establishing a phonon‐engineering paradigm for dynamically regulating electrocatalysis beyond conventional static ...
Kai Ren   +5 more
wiley   +1 more source

Visible‐Light‐Mediated Lewis Acid‐Catalyzed Diradical Hydrogen Atom Transfer Reaction of Enamides

open access: yesAdvanced Science, EarlyView.
The Lewis acid catalysis was crucial for the success of the DHAT reaction of enamides by lowering the energy of the triplet excited state and modulating the reactivity of the formed diradical intermediate in a carbon‐to‐carbon 1,5‐DHAT and consequent cyclization that allows the functionalization of C(sp3)−H bonds to construct a variety of novel β ...
Yao Huang   +5 more
wiley   +1 more source

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