Results 251 to 260 of about 764,877 (372)

DFT insights on the Be1-xCrxS alloys for optoelectronic and magnetic devices

Nasima Kanwal, Mudassir Ishfaq, Shatha A. Aldaghfag, Sanam Saleem, Muhammad Yaseen   +4 more
openalex   +1 more source

DFT study of elementary acts of supercritical water oxidation by the example of the catalytic reaction of radical water dissociation with the participation of model cluster Fe4O6

, 2020
Alexandre I. Kourdioukov, Ф. М. Гумеров, Asia R. Gabitova, З. И. Зарипов, A. U. Aetov, Aynur F. Mingaliev, Vladimir G. Uryadov, Evgeny N. Ofitserov   +7 more
openalex   +1 more source

Tailoring Microstructure in Copper‐Based Conductive Metal–Organic Frameworks for Enhanced Chemiresistive Sensing and Uptake of Sulfur Dioxide

Advanced Functional Materials, EarlyView.
Precursor‐ and solvent‐mediated synthesis yields four Cu3(HHTP)2 morphologies with distinct physicochemical, sorption, and sensing properties toward SO2. Uptake capacities correlate with BET surface area, while sensing performance scales with particle aspect ratio.
Patrick Damacet, Zhuoran Zhong, Elí Sánchez‐González, Camille L. Slagle, Ilich A. Ibarra, Katherine A. Mirica   +5 more
wiley   +1 more source

Diffusion Model-Guided Inverse Design of Bimetallic Catalysts for Ammonia Decomposition. [PDF]

J Am Chem Soc
Yang J, Ye K, Xie S, Li Q, Milhans C, Liu F, Che F.   +6 more
europepmc   +1 more source

Multi‐Ion Doping Controlled CEI Formation in Structurally‐Stable High‐Energy Monoclinic‐Phase NASICON Cathodes for Sodium‐Ion Batteries

Advanced Functional Materials, EarlyView.
The graphical abstract illustrates the synthesis pathway, morphological feature, and thermodynamic feasibility of entropy‐engineered NASICON cathodes for sodium‐ion batteries. Abstract Overcoming the energy density limitations of sodium‐ion batteries (NIBs) requires innovative strategies to optimize cathode materials.
Sharad Dnyanu Pinjari, Vignesh Mahalingam, Purandas Mudavath, Malavika Aarayil, Tasdique Arman, Ipsita Pal, Dipan Kundu, Raghavan Ranganathan, Ashok Kumar Nanjundan, Rohit Ranganathan Gaddam   +9 more
wiley   +1 more source

Decoding polyethylene formation in Cr/PNP catalyzed ethylene oligomerization <i>via</i> experimentally guided machine learning. [PDF]

Chem Sci
Zhu Y, Mu Y, Shi X, Chen L, Yang S, Sun L, Liu Z.   +6 more
europepmc   +1 more source

DFT 2020 TOC [PDF]

2020 IEEE International Symposium on Defect and Fault Tolerance in VLSI and Nanotechnology Systems (DFT), 2020
openaire   +1 more source

A Clarke Transformation-Based DFT Phasor and Frequency Algorithm for Wide Frequency Range

IEEE Transactions on Smart Grid, 2018
L. Zhan, Yong Liu, Yilu Liu
semanticscholar   +1 more source

High‐Entropy Perovskite Nanofibers for Bifunctional Air Electrodes in Reversible Protonic Ceramic Electrochemical Cells

Advanced Functional Materials, EarlyView.
High‐entropy perovskite nanofibers serve as robust and active bifunctional air electrodes in reversible protonic ceramic electrochemical cells. Their compositional complexity stabilizes the lattice, enriches oxygen vacancies, and accelerates surface exchange.
Hyeonggeun Kim, Incheol Jeong, Seeun Oh, Dongyeon Kim, Kang Taek Lee   +4 more
wiley   +1 more source

Strain engineering of topological transitions in 2D materials: a multi-band approach. [PDF]

Sci Rep
Azizi F.
europepmc   +1 more source