Results 241 to 250 of about 43,553 (307)

Molecular Structure, Theoretical NBO Analysis, Vibrational Spectrum of CO₂-Responsive Hydroxyamidine-Based Ionic Liquid: A Combined Computational and Experimental Approach. [PDF]

Molecules
Abulyaissova L, Barashkov N, Irgibaeva I, Tashenov Y.   +3 more
europepmc   +1 more source

Polar Lattice‐Distorted Motifs Enable Synergy of Local Polarization/Dipole Fields for Concurrent Glyphosate Wastewater Remediation and CO Evolution

Advanced Science, EarlyView.
Photocatalytic treatment of glyphosate herbicide in agricultural wastewater is achieved through the cooperative effect of the local polarization field and dipole field mediated by lattice‐distorted carbon nitride. Glyphosate is completely degraded via selective C─P bond cleavage with a CO evolution rate of 1166 µmol g−1 h−1.
Daoping Chen, Huan Liu, Tengyu Liu, Jie Li, Qizhi Luo, Yan Zhang, Shengkun Li, Hu Li   +7 more
wiley   +1 more source

Beyond the Dip: Silent and Non-Silent Fano Resonances in Quantum Systems. [PDF]

ACS Omega
Ismael AK.
europepmc   +1 more source

Electrolyte Additive Strategies in Aqueous Zn‐Ion Batteries: Recent Advances and Prospects

Advanced Science, EarlyView.
This article provides a comprehensive overview of the current status and future development directions of AZIBs electrolyte additives in three aspects: stabilizing zinc anodes (uniform deposition, inhibition of dendritic crystals), protecting cathodes (structural stability, inhibition of dissolution), and enhancing electrolyte stability (wider ...
Yuanze Yu, Hongmin Liu, Long Fan, Huakun Liu, Shixue Dou, Guoxiu Wang, Nana Wang, Zhongchao Bai   +7 more
wiley   +1 more source

A scalable and quantum-accurate foundation model for biomolecular force fields via linearly tensorized quadrangle attention. [PDF]

Nat Commun
Su Q, Zhu K, Gou Q, Zhang J, Hu R, Li Y, Wang Y, Zhang H, You Z, Jiang L, Kang Y, Wang J, Hsieh CY, Hou T.   +13 more
europepmc   +1 more source

Generative AI‐Driven Accelerated Discovery of Passivation Molecules for Perovskite Solar Cells

Advanced Science, EarlyView.
A generative artificial intelligence (AI) framework combining a discriminative machine learning model (SMILES‐X) and a generative language model (GPT‐2) autonomously discovers new molecular passivators for perovskite solar cells (PSCs). Through an iterative design loop, over 100 000 candidates are generated and screened, and randomly selected molecules
Adroit T. N. Fajar, Guillaume Lambard, Jessie Manopo, Ruili Guo, Kevin Septioga, Rizfi F. Pari, Toshinori Matsushima, Zhanglin Guo   +7 more
wiley   +1 more source

Deciphering Infrared Difference Spectra of Bovine Rhodopsin in the Amide I Region by Localized Anharmonic Vibrational Calculations. [PDF]

J Phys Chem B
Matsuyama N, Katayama K, Yagi K.
europepmc   +1 more source

Extreme Polaritonic Interactions in a Room‐Temperature Designable Sub‐Nanocavity Quantum Electrodynamic Platform

Advanced Science, EarlyView.
 A nanoparticle‐cluster‐on‐mirror (NPcoM) serves as a functionally deterministic sub‐nanocavity that emulates picocavities, enabling extreme light–matter interactions and polaritonic phenomena. ABSTRACT Pushing nanoscale optical confinement to its ultimate limits defines the regime of nano‐cavity quantum electrodynamics (nano‐cQED), where light‐matter ...
Huatian Hu, Xin Shu, Zhiwei Hu, Di Zheng, Ruiqian Zhang, Ximin Cui, Wei Dai, Xiang Lan, Xiaobo Han, Wen Chen, Hongxing Xu   +10 more
wiley   +1 more source

Antiferromagnetic Chains in a Monolayer of Molecular Qubits Assembled on Graphene. [PDF]

Small
Santanni F, Briganti M, Tacconi L, Albanesi M, Giaconi N, Sorrentino AL, Veneri A, Otero E, Cucinotta G, Forti S, Rossi A, Coletti C, Serrano G, Poggini L, Sessoli R, Mannini M.   +15 more
europepmc   +1 more source