Results 221 to 230 of about 527,698 (329)

Proton abstraction ability of MgO: a DFT cluster model study of the role of surface geometry [PDF]

, 2003
María M. Branda, Patricia G. Belelli, Ricardo M. Ferullo, Norberto J. Castellani   +3 more
openalex   +1 more source

Quantifying Electron and Ion Transfers in Contact Electrification with Ionomers

Advanced Functional Materials, EarlyView.
The concurrent existence of both electron and ion transfers in solid‐ionomer contact electrification is reported. The ion transfer contributes significantly to the process of contact electrification, especially at high humidity, although only less than 2% of ions participate in the ion transfer, suggesting that there is room for further performance ...
Xiaoting Ma, Jiaming Zhou, Eunjong Kim, Jingyi Gao, Wenyi Hu, Dong‐Myeong Shin   +5 more
wiley   +1 more source

Understanding strain and composition effects in fuel cell catalysts using advanced electron microscopy and DFT [PDF]

BIO Web of Conferences
Zanre Alessandro, Varambhia Aaakash, Ozkaya Dogan, Luo Xiaonan, Lozano-Perez Sergio, Nicholls Rebecca J., Nellist Peter D.   +6 more
doaj   +1 more source

Low‐Symmetry Weyl Semimetals: A Path to Ideal Topological States

Advanced Functional Materials, EarlyView.
This study presents a theoretical framework for realizing ideal Weyl semimetals, where Weyl nodes are well‐isolated at the Fermi level. The approach is exemplified in the low‐symmetry material Cu2SnSe3, which exhibits tunable topological phases, current‐induced orbital magnetization, and a strong circular photogalvanic effect, making it a promising ...
Darius‐Alexandru Deaconu, Varun Shah, Rodion Vladimirovich Belosludov, Mohammad Saeed Bahramy   +3 more
wiley   +1 more source

Differentially expressed growth factors and cytokines drive phenotypic changes in transmissible cancers. [PDF]

Discov Immunol
Maskell KG, Schönbichler A, Flies AS, Patchett AL.   +3 more
europepmc   +1 more source

DFT Calculations of Photoabsorption Spectra in the VUV Region for Design of Photoresist Materials for 157 nm Lithography.

, 2002
Shinji Ando, Tsuyohiko Fujigaya, Mitsuru Ueda   +2 more
openalex   +2 more sources

Neutral and Cationic [Bis(η¹‐amidosilyl)‐η⁵‐cyclopentadienyl]titanium and ‐zirconium Complexes: Synthesis, X‐ray Molecular Structures and DFT Calculations [PDF]

, 2003
Jesús Cano, Pascual Royo, Heiko Jacobsen, Olivier Blacque, Heinz Berke, Eberhardt Herdtweck   +5 more
openalex   +1 more source

Accelerated Discovery of High‐Performance PCFC Cathodes: Computational‐Experimental Optimization of Cobalt‐Substituted Ba0.95La0.05FeO3‐δ

Advanced Functional Materials, EarlyView.
An integrated computational–experimental strategy accelerates the discovery of high‐performance PCFC cathodes. Computational screening using machine learning interatomic potentials and targeted experiments identifies optimal cobalt substitution in Ba0.95La0.05FeO3‐δ, reducing area‐specific resistance by 58% at 500 °C.
Abdullah Tahir, Yuhao Wang, Jingwei Li, Yunfeng Tian, Francesco Ciucci   +4 more
wiley   +1 more source

Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs

Open Chemistry, 2010
Gao Peng, Yu Yingying, Ni Zhangqin, Teng Qiwen   +3 more
doaj   +1 more source

Dataset exploring the atomic scale structure and ionic dynamics of polyanion sodium cathode materials. [PDF]

Sci Data
Petersen MH, Chang JH, Bhowmik A, Lastra JMG.   +3 more
europepmc   +1 more source