Results 241 to 250 of about 725,727 (302)

ZnO Nanocatalyst-Enabled Microwave-Assisted Solvent-Free Synthesis of Functional Amidoalkyl-2-naphthol Derivatives: A Synergistic Experimental and Quantum Chemical Study. [PDF]

ACS Omega
Daniel Aroquiaraj AR, Vivekanandan P, Satheeshkumar KS, Paularokiadoss F, Kazachenko AS, Gassoumi B, Bouachrine M, Ayachi S.   +7 more
europepmc   +1 more source

Trifluoromethoxylated Electron Acceptor Enabling Ternary Organic Solar Cells with over 20% Power Conversion Efficiency

Advanced Functional Materials, EarlyView.
ABSTRACT In this work, we introduce a trifluoromethoxy (OCF3) group as a pseudo‐halogen terminal group design for non‐fullerene acceptors, which combines strong inductive electron‐withdrawing ability with moderate resonance donation. The as‐synthesized BTP‐OCF3, when benchmarked against its methoxy analogue BTP‐OCH3, demonstrates narrowed bandgap ...
Chunliang Li, Anhai Liang, Shuwei Qiu, Gavin Ho Ming Ng, Aleksandr Sergeev, Joshua Yuk Lin Lai, Bosen Zou, Xianghao Zeng, Jicheng Yi, Hongxiang Li, Junpo Guo, Wei Liu, Jia Yao, Kam Sing Wong, Zhipeng Kan, Sai Ho Pun, He Yan   +16 more
wiley   +1 more source

Quantum Chemical Mass Spectral Predictions of Novichok Agents after Experimental Validation and Analysis. [PDF]

ACS Meas Sci Au
Kim S, Shin MS, Hong S, Moon J, Jo S, Jeong K.   +5 more
europepmc   +1 more source

Photon Avalanching Nanoparticles: The Next Generation of Upconverting Nanomaterials?

Advanced Functional Materials, EarlyView.
This Perspective outlines the mechanistic foundations that enable photon‐avalanche (PA) behavior in lanthanide nanomaterials and contrasts them with emerging application spaces and forward‐looking design strategies. By bridging threshold engineering, energy‐transfer dynamics, and materials engineering, we provide a coherent roadmap for advancing the ...
Kimoon Lee, Yunseo Kim, Hyeong‐ku Jo, Dongjoon Yoon, Byeonghyeok Im, WonJeong Yu, Eui‐Rim On, Changhwan Lee   +7 more
wiley   +1 more source

Unlocking the Potential of Machine Learning in Enhancing Quantum Chemical Calculations for Infrared Spectral Prediction. [PDF]

ACS Omega
Kartha AR, Ajayakumar DP, Idris M, Ragupathy G.   +3 more
europepmc   +1 more source

Bio‐Inspired Multimodal Hardware Front‐End Enabled by 2D Floating‐Gate Memory for UAV Perception

Advanced Functional Materials, EarlyView.
A MoS2/h‐BN /graphene floating‐gate memory underpins a bio‐inspired multimodal front end that integrates visual, inertial, and airflow cues. A 4 × 4 FG memory array encodes temporal intensity differences, while IMU‐ and airflow‐driven threshold modulation suppresses self‐motion artifacts, enabling fast, low‐power, robust autonomous UAV tracking and ...
Lianghao Guo, Yue Cheng, Cong Li, Xiaoyu Guo, Jiankai Yin, Dadong Fan, Zhenyu Xu, Chenyu Tang, Arokia Nathan, Shuo Gao, Li Tao, Luigi G. Occhipinti   +11 more
wiley   +1 more source

QeMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Molecules. [PDF]

Sci Data
Vinod V, Zaspel P.
europepmc   +1 more source

Alchemical Free-Energy Calculations at Quantum-Chemical Precision. [PDF]

J Phys Chem Lett
Crha R, Poliak P, Gillhofer M, Oostenbrink C.   +3 more
europepmc   +1 more source

Comprehensive Computational Study of a Novel Chromene-Trione Derivative Bioagent: Integrated Molecular Docking, Dynamics, Topology, and Quantum Chemical Analysis. [PDF]

Int J Mol Sci
Sivaprakash P, Viji A, Krishnaveni S, Kavya KM, Lee D, Kim I.   +5 more
europepmc   +1 more source