Results 221 to 230 of about 22,644 (262)

Autodesmotic reactions for general strain energy evaluation in polycyclic aromatic nanocarbons. [PDF]

Commun Chem
Wang Y.
europepmc   +1 more source

Design of Single‐Atom Catalysts Anchored in N‐Doped Biphenylene Using Symbolic Regression for Electrocatalytic Nitrate Reduction to Ammonia

Advanced Science, EarlyView.
A high‐throughput in silico calculations for NO3RR based on transition metal doped and nitrogen decorated biphenylene network are performed. A symbolic regression is designed to capture the hidden descriptors of NO3RR for hyper dimensional system entailing large geometric variability.
Zheng Shu, Zhangsheng Shi, Huaxian Jia, Huifang Xu, Zian Xu, Zhongheng Li, Man‐Fai Ng, Teck Leong Tan, Fuqiang Huang, Yongqing Cai   +9 more
wiley   +1 more source

Fully automated and high-fidelity robotic platform enabling accelerated discovery of nanocatalysts. [PDF]

Chem Sci
Kang SW, Oh KH, Yim K, Jang S, Lee JG, Yang JI, Park JC.   +6 more
europepmc   +1 more source

Single‐Crystalline Borate Covalent Organic Frameworks for Solid‐State Lithium Metal Batteries

Advanced Science, EarlyView.
Advancing lithium metal batteries demands novel solid‐state electrolytes. Covalent organic frameworks (COFs) offer high ion conduction via porosity and functional groups. We synthesized single‐crystalline 3D borate COF with 8.1 mS cm−1 conductivity and 0.98 Li+ transference.
Ye Tian, Xiaolong Cheng, Lei Cheng, Yide Chang, Jixin Wu, Muhua Gu, Ki‐Taek Bang, Rui Wang, Ran Tao, Yufeng Wang, Soonyong So, Yanming Wang, Yoonseob Kim   +12 more
wiley   +1 more source

Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d-f Electron Compounds. [PDF]

J Chem Theory Comput
Warda K, Macke E, Timrov I, Colombi Ciacchi L, Kowalski PM.   +4 more
europepmc   +1 more source

Scalable, Microwave‐Enabled Synthesis of Ternary WxTi1‐xO2 and Heterostructured TiO2‐WO3‐x Colloidal Nanocrystals: Carrier Dynamics and Photocatalytic Properties

Advanced Science, EarlyView.
Two microwave‐assisted synthetic methods, specifically a one‐pot and a seeded‐growth approach, are developed within a hydroalcoholic solution for the growth of single‐phase ternary WxTi1‐xO2 and heterostructured TiO2‐WO3‐x colloidal nanocrystals. Both types of nanocrystals show significant photocatalytic activity for 4‐methoxybenzyl alcohol oxidation ...
Riccardo Scarfiello, Michele Guizzardi, Angela Fiore, Armando Genco, Concetta Nobile, Elisabetta Perrone, Sara Fernanda Orsini, Clémentine Fellah, Lucian Roiban, Marianna Bellardita, Anna Maria Venezia, Giulio Cerullo, Leonardo Palmisano, Luigi Carbone   +13 more
wiley   +1 more source

Direct FFT oversampling without zero-padding. [PDF]

Sci Rep
Donciu C, Temneanu MC, Serea E.
europepmc   +1 more source

Meta^QM: Exploring the Role of QM Calculations in Drug Metabolism Prediction. [PDF]

Int J Mol Sci
Macorano A, Vittorio S, Mazzolari A, Pedretti A, Vistoli G.   +4 more
europepmc   +1 more source

Synergistic 3D π-π networks enforce persistent foldamer configuration with tunable full-color circularly polarized luminescence. [PDF]

Commun Chem
Hu H, Zhang Q, Wu Z, Liu H, Xie J, Wen Z, Chi W, Li J, Jia C.   +8 more
europepmc   +1 more source

Merging dynamic and static chirality in propeller-shaped carbazole oligomers <i>via</i> chiral amine substitution. [PDF]

RSC Adv
Tanioka Y, Omasa R, Okujima T, Uno H, Takase M.   +4 more
europepmc   +1 more source