Results 201 to 210 of about 1,676,724 (246)

Multifaceted In Silico and DFT-Based Analysis of 2‑Aminosuccinic Acid on Ferroptosis-Related Targets. [PDF]

ACS Omega
Kebiroğlu MH, Yalcin Azarkan S, Çankaya N.   +2 more
europepmc   +1 more source

Robots and Minimal, Physics‐Informed Features: A Hybrid Framework for Enzyme Catalysis

Advanced Science, EarlyView.
Robotic experimentation and physics‐informed machine learning combine to predict enzyme substrate scope. With a handful of interpretable features derived from docking and quantum mechanics calculations, our model rivals descriptor‐heavy AI approaches and extrapolates to unseen substrates and enzyme classes.
Natalia Onishchenko, Eric S. Larsen, Govind Paneru, Kisung Lee, Diana V. Kolygina, Yankai Jia, Elizabeth Maria Clarissa, Wai‐Shing Wong, Bartosz A. Grzybowski   +8 more
wiley   +1 more source

Coordination-Driven Pyridine Capture in a Solid-State Zn(II) Complex for Rapid and Reversible Turn-On Vapoluminescence. [PDF]

Inorg Chem
Kusumoto S, Nakahama K, Karube K, Iwai Y, Ohtani R, Kobayashi F, Ohishi K, Motohashi T, Kim Y, Koide Y.   +9 more
europepmc   +1 more source

Side‐Chain Asymmetry in Quinoxaline Copolymer Donors Enables Optimal Morphology and Improved Charge Dynamics for High‐Efficiency Organic Solar Cells

Advanced Science, EarlyView.
Side‐chain asymmetry in quinoxaline copolymer donors modulates donor–acceptor miscibility and blend morphology in all‐polymer solar cells. The asymmetric donor PBAQ6 enables more balanced charge transport, reduced recombination, and improved charge dynamics with PYF‐T‐o, delivering PCEs of 18.35% in binary devices and 19.52% in ternary devices ...
Can Zhu, Jinyuan Zhang, Ke Hu, Shirong Lu, Jianqi Zhang, Shucheng Qin, Hong Zhang, Yule Cheng, Wenbin Lai, Beibei Qiu, Jing Guo, Lei Meng, Gang Li, Yongfang Li   +13 more
wiley   +1 more source

Antiaromaticity-Driven Enhancement of Single-Molecule Electrical Conductance by s-Indacene Molecular Bridges. [PDF]

Angew Chem Int Ed Engl
Chu CP, Hanamura Y, Ohto T, Maeda S, Yamada R, Yu SL, Cheng YJ, Tada H, Tobe Y.   +8 more
europepmc   +1 more source

Asymmetric Fluorinated Spiro Hole‐Transport Materials Enabled by a Rapid Core‐Forming Strategy for Blade‐Coated Perovskite Solar Cells

Advanced Science, EarlyView.
Facile synthesis of asymmetric fluorinated spiro‐type HTMs combined with blade‐coating fabrication and vacuum‐assisted crystallization enables high‐efficiency PSCs with PCEs of 24.49% (0.09 cm2) and 23.28% (1.00 cm2), along with excellent stability.
Kun‐Mu Lee, Xiu‐Ping Lin, Ya‐Ho Chang, Cheng‐Ting Tsai, Pei‐Chen Chu, Yu‐Hsun Chen, Wei‐Hao Chiu, Yu‐Che Lin, Sie‐Rong Li, Hsiao‐Chi Hsieh, Kang‐Ling Liau, Shih‐I. Lu, Chih‐Min Wang, Yan‐Duo Lin   +13 more
wiley   +1 more source

Electronic structure engineering of PVA/ZnO/graphene oxide nanocomposites: a DFT study toward CO₂ and humidity detection. [PDF]

Sci Rep
Ibrahim A, El Aal MA, El-Zahed H, Mabied AF.   +3 more
europepmc   +1 more source

Permanent Oxidative Dipole Engineering in Quinoline COFs for Boosting Exciton Dissociation and Oxygen Activation in H2O2 Photosynthesis

Advanced Science, EarlyView.
Permanent oxidative dipole (POD) engineering overcomes the electronic uniformity of quinoline‐linked COFs. By enhancing the dipole moment to 2.08 D and lowering exciton binding energy to 20.3 meV, it constructs a robust built‐in electric field and spatially decoupled redox centers. This bypasses inherent kinetic bottlenecks, achieving a 4569 µmol g−1 h−
Yong‐Quan Wu, Zhi‐Bo Zuo, Wei‐Rong Cui   +2 more
wiley   +1 more source

Tuning Spectral Properties of Anthracenes through Substitution. [PDF]

ACS Phys Chem Au
Ratheesh V, Weidlich AM, Dreuw A.
europepmc   +1 more source

Ammonification Process Is Limited by Transformation of Medium Molecular Weight Nitrogenous Organics but Not Hydrolysis of Proteins

Advanced Science, EarlyView.
A multi‐level analytical framework, integrating protein‐level persistence analysis, nontargeted HRMS formula tracking, peptide‐level proteomics, and targeted monomer quantification under varying redox conditions, together with FMO calculations reveal that ammonification is limited by medium molecular weight nitrogenous multimers.
Jing Li, Junjie Qiu, Fan Lü, Hua Zhang, Pinjing He   +4 more
wiley   +1 more source