Results 261 to 270 of about 1,854,178 (340)

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

Enhancing Optoelectronic Properties in Phthalocyanine‐Based SURMOFs: Synthesis of ABAB Linkers by Avoiding Statistical Condensation with Tailored Building Blocks

Advanced Functional Materials, EarlyView.
A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer, Mareen Stahlberger, Xiaojing Liu, Yi Luo, Niklas E. Häußermann, Puja Singhvi, Yidong Liu, Olaf Fuhr, Martin Nieger, Lars Heinke, Thomas Heine, Christof Wöll, Stefan Bräse   +12 more
wiley   +1 more source

Bias‐Free Highly Efficient and Stable Dye‐Sensitized Photoelectrochemical Cells via Cascade Charge Transfer

Advanced Functional Materials, EarlyView.
A buried‐junction DSPEC design is introduced that leverages cascade charge transfer to enhance efficiency, stability, and versatility. This approach facilitates effective charge transfer and minimizes recombination losses, leading to significant improvements.
Jun‐Hyeok Park, Kyounglim Kim, Jinyoung Lee, Sarang Kim, Gwangsu Yoon, So Yeon Yoon, Jeong Kyeong Lee, Ji‐Wook Jang, Tae‐Hyuk Kwon   +8 more
wiley   +1 more source

Photoswitchable Conductive Metal–Organic Frameworks

Advanced Functional Materials, EarlyView.
A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source

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First-Principles Calculation

Springer Handbook of Glass, 2019
This chapter describes the application of first-principles calculation to investigate the structure and properties of different classes of glasses. These include insulating glasses, three types of metallic glasses, and an example of an amorphous metal–organic framework as an emerging hybrid organic glass.
W. Ching
semanticscholar   +2 more sources

Ultrasensitive acetone gas sensor can distinguish the diabetic state of people and its high performance analysis by first-principles calculation

Sensors and Actuators B: Chemical, 2021
Detecting the acetone in human exhaled breath sensitively and selectively plays an important role in the noninvasive diagnosis of diabetes. However, obtaining a reliable response to ppb level acetone in exhaled breath directly is still a big challenge ...
Lingbo Cai, Xiangqing Dong, Guoguang Wu, Jianping Sun, Ning Chen, Hongzhi Wei, Shu Zhu, Qingyin Tian, Xianyu Wang, Q. Jing, Ping Li, Bo Liu   +11 more
semanticscholar   +1 more source

Corrosion behavior and thermos-physical properties of a promising Yb2O3 and Y2O3 co-stabilized ZrO2 ceramic for thermal barrier coatings subject to calcium-magnesium-aluminum-silicate (CMAS) deposition: Experiments and first-principles calculation

, 2021
In this study, corrosion behavior of Yb2O3-Y2O3 co-stabilized ZrO2 (YbYSZ) was systematically investigated under CMAS melt attack. The result was found that YbYSZ exhibited a better CMAS resistance than yttria stabilized zirconia (YSZ), which was ...
Huanjie Fang, Weize Wang, Jibo Huang, Yuanjun Li, Dongdong Ye   +4 more
semanticscholar   +1 more source

Study on corrosion behavior of β-Sn and intermetallic compounds phases in SAC305 alloy by in-situ EC-AFM and first-principles calculation

, 2021
This work studies the corrosion behavior of β-Sn and intermetallic compounds (IMCs) in Sn96.5Ag3.0Cu0.5 (SAC305) alloy through micro-structure observation, in-situ electrochemical technique and first-principles calculation.
Pan Yi, C. Dong, K. Xiao, Xiaogang Li
semanticscholar   +1 more source

Open-Structured Vanadium Dioxide as an Intercalation Host for Zn Ions: Investigation by First-Principles Calculation and Experiments

Chemistry of Materials, 2018
Zinc-ion batteries are emerging as next-generation rechargeable batteries that can operate in aqueous electrolytes. We first examine the feasibility of open-structured VO2(B) as a Zn2+ intercalation host.
Jae-Sang Park, J. Jo, Y. Aniskevich, A. Bakavets, G. Ragoisha, E. Streltsov, Jongsoon Kim, Seung‐Taek Myung   +7 more
semanticscholar   +1 more source

Ammonia Synthesis from First-Principles Calculations

Science, 2005
The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel.
K, Honkala, A, Hellman, I N, Remediakis, A, Logadottir, A, Carlsson, S, Dahl, C H, Christensen, J K, Nørskov   +7 more
openaire   +2 more sources