Results 151 to 160 of about 93,451 (264)

Natural talc: a basic, cost-effective, and available catalyst for the one-pot synthesis of dihydropyranochromenes and pyranopyrazoles, along with related DFT calculations. [PDF]

Sci Rep
Dehghanizadeh A, Mirjalili BBF, Basharnavaz H.   +2 more
europepmc   +1 more source

Curved Nanographene–Graphite Hybrid Anodes with Sequential Li+ Insertion for Fast‐Charging and Long‐Life Li‐Ion Batteries

Advanced Functional Materials, EarlyView.
A hybrid anode composed of Cl‐functionalized curved nanographene and graphite enables ultra‐fast charging and long cycle life through an engineered morphology and sequential Li+ insertion. It delivers 100 mAh g−1 at 5 C with 70% capacity retention after 1000 cycles and maintains stable performance over 2000 cycles in pouch cells, providing a practical ...
Hyunji Cha, Minsung Kang, Seung Hak Oh, Jee Ho Ha, Jeongmi Joo, Dae Hyeon Kwon, Sang Kyu Kwak, Seokhoon Ahn, Seok Ju Kang   +8 more
wiley   +1 more source

Evaluation of bonding, electron affinity, and optical properties of M@C₂₈ (M = Zr, Hf, Th, and U): Role of d‐ and f‐orbitals in endohedral fullerenes from relativistic DFT calculations

, 2016
Alvaro Muñoz‐Castro, R. Bruce King
openalex   +2 more sources

Covalent Organic Frameworks for Water Sorption: The Importance of Framework Physical Stability

Advanced Functional Materials, EarlyView.
This study explores the water‐vapor stability of 2D covalent organic frameworks (COFs) with varying pore sizes. Results reveal microporous COFs demonstrate superior stability compared to mesoporous ones, despite lower water uptake. Mesoporous keto‐enamine‐linked COFs show enhanced stability due to intralayer hydrogen bonds, confirmed by simulations and
Wei Zhao, He Li, Bui Duc Thuan, Weidong Chen, Qiang Zhu, Mounib Bahri, Boyu Li, Kexin Yu, Chengjun Kang, Ting Chen, Zekun Wang, Nigel D. Browning, Kian Jon Chua, Dan Zhao   +13 more
wiley   +1 more source

Collection: TD-DFT and EOM-CCSD Calculations for the GDB-9-Ex Dataset

Kshitij Mehta, Massimiliano Lupo Pasini, Dmitry Ganyushin, Pilsun Yoo, Stephan Irle   +4 more
openalex   +2 more sources

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells [PDF]

, 2016
Mohamed Bourass, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi, Mohammed Hamidi, Si Mohamed Bouzzine, Mohammed Bouachrıne   +6 more
openalex   +1 more source

Bipolar Hydrogen Production by Hybrid Water Electrolysis

Advanced Functional Materials, EarlyView.
This review focuses on the recent advances in uniqueness bipolar H2 production from the oxidation of representative small molecules, including 5‐hydroxymethylfurfural, formaldehyde, alcohols, and N‐heterocycle amides. The target electrocatalysts and the underlying mechanisms are discussed in respect to specific substrate oxidation.
Jiachen Li, Ting Zhang, Yuqiang Ma, Zihang Zhao, Haixia Ma, Zhengxiao Guo   +5 more
wiley   +1 more source

Synthesis, Microstructure Characterization and Dft Calculations of a Novel Al4sic4–Xnx Solid Solution: Theoretical and Experimental Studies

Chao Yu, Cheng Xu, Yufeng Chen, Shuang‐Xi Gu, Jun Ding, Beiyue Ma, Zhenglong Liu, Jinghui Di, Zhoufu Wang, Hongxi Zhu, Chengji Deng, Guangchao Xing   +11 more
openalex   +1 more source

Catalyst design for electrochemical CO2 reduction through DFT calculations [PDF]

, 2018
Yuanmiao Sun
openalex   +1 more source