Results 191 to 200 of about 663,691 (274)

Unraveling the Mg Loss Mechanism and Degradation Kinetics in Thermoelectric n‐Type Mg2Si‐Mg2Sn Solid Solutions

Advanced Functional Materials, EarlyView.
Mg‐based thermoelectrics are among the most promising candidates for power generation applications but their performance is compromised by Mg loss at device operation temperatures due to the higher chemical potential of Mg (μMg${\mu}_{\mathrm{Mg}}$) inside the material compared to the environment.
Aryan Sankhla, Eckhard Mueller, Johannes de Boor   +2 more
wiley   +1 more source

Molecular dynamics simulations of the sputtering of boron and boron oxide surfaces. [PDF]

RSC Adv
Shermukhamedov S, Maihom T, Hermansson K, Probst M.   +3 more
europepmc   +1 more source

Three‐dimensional Antimony Sulfide Based Flat Optics

Advanced Functional Materials, EarlyView.
This work presents the development of a grayscale electron beam lithography (g‐EBL) method for fabricating antimony trisulfide (Sb2S3) nanostructures with customizable 3D profiles. The refractive index of g‐EBL patterned Sb2S3 is determined based on the synergy of genetic algorithm and transfer matrix method.
Wei Wang, Uwe Hübner, Anne Gärtner, Tao Chen, Joseph Köbel, Franka Jahn, Daniel Repp, Abhrodeep Dey, Henrik Schneidwind, Andrea Dellith, Jan Dellith, Torsten Wieduwilt, Matthias Zeisberger, Tanveer Ahmed Shaik, Astrid Bingel, Markus A. Schmidt, Jer‐Shing Huang, Ulf Peschel, Volker Deckert   +18 more
wiley   +1 more source

‘Oxygen Bound to Magnesium’ as High Voltage Redox Center Causes Sloping of the Potential Profile in Mg‐Doped Layered Oxides for Na‐Ion Batteries

Advanced Functional Materials, EarlyView.
Na‐ion batteries ‐ Impact of doping on the oxygen redox: The sloping potential of NaMg0.1Ni0.4Mn0.5O2 above 4.0 V is caused by a new redox center (arising from the ‘O bound to Mg’), having a higher potential but being more irreversible compared to the ‘O bound to Ni’.
Yongchun Li, Konstantin Köster, Katherine A. Mazzio, Yanan Sun, Annica I. Freytag, Deniz Wong, Christian Schulz, Götz Schuck, Volodymyr Baran, Alba San Jose Mendez, Marcin Zając, Payam Kaghazchi, Philipp Adelhelm   +12 more
wiley   +1 more source

Computational chemistry

, 2019
van Eldik, Rudi, Puchta, Ralph
openaire   +3 more sources

Computational Chemistry: Abstracts 106-128

CHIMIA, 2009
doaj   +1 more source

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. [PDF]

J Chem Theory Comput
Dral PO, Ge F, Hou YF, Zheng P, Chen Y, Barbatti M, Isayev O, Wang C, Xue BX, Pinheiro M, Su Y, Dai Y, Chen Y, Zhang L, Zhang S, Ullah A, Zhang Q, Ou Y.   +17 more
europepmc   +1 more source

Joint Control of Radiated and Surface Waves via Space‐Time Coding Metasurfaces

Advanced Functional Materials, EarlyView.
A unified space‐time coding metasurface platform enables simultaneous control of radiated and surface‐confined waves across multiple harmonics. Demonstrated functionalities include multi‐frequency beam shaping; surface‐wave excitation, and hybrid multiplexing.
Zihao Dai, Yi Ning Zheng, Lei Zhang, Xiao Qing Chen, Giuseppe Castaldi, Tie Jun Cui, Vincenzo Galdi   +6 more
wiley   +1 more source

Spectrally Tunable 2D Material‐Based Infrared Photodetectors for Intelligent Optoelectronics

Advanced Functional Materials, EarlyView.
Intelligent optoelectronics through spectral engineering of 2D material‐based infrared photodetectors. Abstract The evolution of intelligent optoelectronic systems is driven by artificial intelligence (AI). However, their practical realization hinges on the ability to dynamically capture and process optical signals across a broad infrared (IR) spectrum.
Junheon Ha, Yingshan Ma, Yong Nam An, Sung‐Un An, Hyeon Hak Jung, Suvi‐Tuuli Varjamo, Jiwon Yoo, Junho Min, Hanvit Kim, Faisal Ahmed, Sang Hoon Chae, Young Min Song, Weiwei Cai, Tawfique Hasan, Zhipei Sun, Dong‐Ho Kang, Hyeon‐Jin Shin, Yunyun Dai, Hoon Hahn Yoon   +18 more
wiley   +1 more source