Results 141 to 150 of about 18,272 (254)

When Do Band Gap Calculations Agree with Experiments in Monolayer-Protected Cu₁₄ and Au₂₀ Atomically Precise Nanoclusters? A (TD)-DFT Comparison of HOMO-LUMO, Fundamental, Optical, and Electrochemical Energy Gaps. [PDF]

J Phys Chem C Nanomater Interfaces
Elhajj S, Sarkar A, Wang Y, Jin R, Hu G, Wang G, Gozem S.   +6 more
europepmc   +1 more source

Unveiling Activation Process of C═N Cathode for High‐Performing Zinc‐Organic Batteries

Advanced Science, EarlyView.
A high‐performance organic cathode of DPPT has been designed for aqueous zinc‐ion batteries (ZIBs), showing ultralong cycle life of 45 000 cycles. Besides, flexible DPPT ZIBs with stable capacity are applied in wearable NH3 sensors. Notably, the activation mechanism of the transformation of DPPT‐eight proton into DPPT is proposed and proved which ...
Xiaodong Geng, Zhangyu Wang, Weiyao Bi, Qian Zhao, Hongting Ma, Kai Yang, Ying Liu, Zhiqian Li, Qinghua Deng, Dan Zhao, Yuqian Jiang, Nan Zhu   +11 more
wiley   +1 more source

Comparative study of armchair and zigzag graphene quantum dots as HIV-1 protease inhibitors. [PDF]

Sci Rep
Ibrahim A, Elhaes H, Ibrahim MA.
europepmc   +1 more source

Efficient Polaron Recombination and Fast Energy Transfer in a Deep Blue Phosphorescent Pt(II) Complex via Covalently Fused p‐Type Host

Advanced Science, EarlyView.
Achieving high‐efficiency deep‐blue phosphorescent OLEDs is limited by intermolecular kinetic bottlenecks. We overcome this using a single‐molecule fused emitter architecture, Pt‐SP‐tCz, combining a p‐type host and Pt(II) dopant. This design enables zero‐radius intramolecular energy transfer (ZRIET) and a novel ZETPLEX mechanism.
You Na Song, Bubae Park, Garam Han, Eun Bi Kim, Junseop Lim, Wan Pyo Hong, Sunwoo Kang, Jae‐Min Kim, Hyung Youn Oh, Taekyung Kim   +9 more
wiley   +1 more source

Integrated xTB and simplified Tamm-Dancoff analysis of composition-dependent electronic structure in GaInZnP/ZnSe_yS_1-y core/shell quantum dots with DFT and TDDFPT benchmarking. [PDF]

J Mol Model
Adegoke O, Achadu OJ.
europepmc   +1 more source

Kinetic‐Directed Thermodynamic Repair Enables the Synthesis of High‐Strain 2D Sub‐Stoichiometric COFs

Advanced Science, EarlyView.
2D covalent organic frameworks are promising photocatalysts. Yet, precise synthesis of sub‐stoichiometric COFs remains challenging due to poor kinetic control. We propose a general strategy: tuning polymerization degree of kinetic intermediates via time or solvent polarity directs their thermodynamic repair into highly crystallization. Using [4+3]‐type
Xiang Pei, Kaifu Yu, Pan He, Hongqing Wu, Bo Jiang, Kewen Shu, Yang Li, Ya Tang, Lijian Ma   +8 more
wiley   +1 more source

Effect of boron-doping and electric field on CO₂ adsorption on C₆₀ fullerene. A DFT study. [PDF]

J Mol Model
Domínguez-Trujillo MDC, Dorazco-González A, Mandujano-Ramírez HJ, Flores-Chan JE, Sierra-Grajeda JMT, Martinez-Vargas S.   +5 more
europepmc   +1 more source

LRRC4 Orchestrates AP2A1‐Containing Clathrin‐Coated Vesicles to Disrupt Mitochondrial Cristae and Restrict Glioblastoma Progression

Advanced Science, EarlyView.
LRRC4 suppresses GBM by regulating AP2A1‐containing Golgi‐derived clathrin‐coated vesicles. Low LRRC4 allows cytoplasmic AP2A1 to maintain mitochondrial fission‐fusion, MICOS integrity, and OXPHOS, promoting proliferation and invasion. High LRRC4 redirects AP2A1‐containing Golgi‐derived clathrin‐coated vesicles to mitochondria, disrupts MICOS, enhances
Yang Li, Cheng Huang, Liangqi Jiang, Zhen Li, Qing Liu, Minghua Wu   +5 more
wiley   +1 more source

Al- and Ga-doped graphitic carbon nitride as a temozolomide nanocarrier platform: a DFT study of adsorption and interfacial interactions. [PDF]

Nanoscale Adv
Yousuf M, Musa MS, Bhuiyan AM, Uzzaman M, Hossain MM, Dey K.   +5 more
europepmc   +1 more source

Multiscale Modelling of the Electrocatalysis of Microenzymes: Insights Into the Performance of Microperoxidase at an Aqueous/Graphene Interface and Their Exploitation to Improve Performance

Advanced Science, EarlyView.
A novel multiscale MD/DFT framework to elucidate microenzyme adsorption and electron transfer is reported. This method reveals distinct configurations for microperoxidase‐11 on graphene and those best suited for electron transfer. Rate constants align with the limited experimental data, establishing this framework as a tool for optimizing microenzyme ...
Milan Mijajlovic, Cheng Hu, Yuhui Sun, Matthew J. Penna, Meisam V. Kiamahalleh, Wenrong Yang, Mark J. Biggs   +6 more
wiley   +1 more source