This keeps projects on schedule, within budget, and ensures they remain high-quality, reliable, yield well and perform as intended. Shifting left for DFT-related (Design for Test) tasks enables ...

Conduct research on the synergy between photocatalysis and solar thermal effects. Design, fabricate, and test composite catalysts and membranes. Contribute to the scale-up, manufacturing, and ...

Photocatalysis offers a promising pathway for sustainable hydrogen fuel production ... At the same time, density functional theory (DFT) calculations provided insight into the electronic structure and ...

While achieving remarkable commercial success, lithium-ion battery (LIBs) carry substantial safety risks associated with potential thermal runaway during widespread applications. When operated under ...

A new response has been issued by the Department for Transport as calls grow for bus passes to be issued to over 60s in England. A campaign has been growing for people in England to get the same ...

来自国际团队的研究人员通过密度泛函理论(DFT)和含时DFT(TD-DFT)计算，系统研究了硒(Se)、碲(Te)重原子取代对非富勒烯受体CB16(C 0)的调控作用。研究发现C 2 (Te取代)展现出1.54 eV的窄化HOMO-LUMO能隙、2.35D增强偶极矩及4.94 ns延长的激发态寿命，其低空穴重组能(λ h ≈0. ...

Physical Sciences and Engineering Division, King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi Arabia ...

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Department of Engineering and System Science, National Tsing Hua University, Hsinchu 300044, Taiwan Department of Materials Science and Engineering, National Tsing Hua University, Hsinchu 300044, ...

Density functional theory (DFT) calculations suggest that this kinetic advantage arises not only from increased basicity but also from intermediate destabilization in the Na/Cs mixed cation system.