Results 81 to 90 of about 98,681 (306)

Supercomputers, Monte Carlo simulation and regression analysis [PDF]

Monte Carlo Technique;Supercomputer;computer ...
Annink, B., Kleijnen, J.P.C.
core   +1 more source

Using Dopants as Agents to Probe Key Electronic Properties of Organic Semiconductors

Advanced Electronic Materials, EarlyView.
Dopants are typically used in organic electronics to enhance conductivity, but here their potential is demonstrated as probes for fundamental material properties. By integrating experimental data and multiscale simulations, it is shown how dopant ionization and conductivity measurements enable accurate extraction of ionization potential and Coulomb ...
Artem Fediai, Franz Symalla, Tobias Neumann, Wolfgang Wenzel   +3 more
wiley   +1 more source

Reducing Interface Energy Loss of Perovskite Solar Cells by Molecular Engineering of Hole‐Transporting Materials

Angewandte Chemie, EarlyView.
This study reports a new hole‐transporting material (WD03) designed via molecular engineering to regulate defect passivation and energy‐level alignment in perovskite solar cells (PSCs). The propeller‐shaped structure ensures balanced charge transport and film quality. Consequently, WD03‐based devices deliver a high open‐circuit voltage of 1.194 V under
Guang Shao, Shang‐Gen Yang, Jian Chen, Dian Wang, Jun‐Jie Zhang, Zu‐Kun Zhou, Jing Xiao, Long Jiang, Zhi‐Zheng Wu, Hiroyuki Kanda, Hua Yang, Zeliang Qiu, Ruiyuan Hu, Xingao Li, Ammar Ahmed Khan, Yi Zhang, Jianxing Xia, Mohammad Khaja Nazeeruddin   +17 more
wiley   +2 more sources

OPserver: interactive online-computations of opacities and radiative accelerations

, 2007
Codes to compute mean opacities and radiative accelerations for arbitrary chemical mixtures using the Opacity Project recently revised data have been restructured in a client--server architecture and transcribed as a subroutine library.
A. Bellorín, A. K. Pradhan, Antia, Asplund, Badnell, Bahcall, Bahcall, Bahcall, Bahcall, Bourge, C. J. Zeippen, C. Mendoza, Christensen-Dalsgaard, Delahaye, Delahaye, E. Palacios, F. Delahaye, Gonzalez, Iglesias, J. González, Korn, Kurtz, L. S. Rodríguez, M. J. Seaton, M. Meléndez, Metcalfe, Michaud, P. Buerger, Richard, Seaton, Seaton, Seaton, Seaton   +32 more
core   +2 more sources

Synergetic Lattice and Surface Engineering: Stable High‐Voltage Cycle Performance in P3‐Type Layered Manganese Oxide

Advanced Energy Materials, EarlyView.
A dual lattice‐surface strategy employing NaTi2(PO4)3 is adopted to enhance the performance of P3‐type Na0.67[Zn0.3Mn0.7]O2, whereby Ti stabilizes the bulk lattice and surface P species mitigate degradation, collectively improving high‐voltage cycling stability, Na+ diffusion, and oxygen redox reversibility through synergistic structural and ...
Natalia Voronina, Konstantin Köster, Jun Ho Yu, Sungkyu Kim, A‐Yeon Kim, Hun‐Gi Jung, Kyuwook Ihm, Koji Yazawa, Hitoshi Yashiro, Aishuak Konarov, Mark Huijben, Olivier Guillon, Payam Kaghazchi, Seung‐Taek Myung   +13 more
wiley   +1 more source

Conformationally Driven Dual Fluorescence Properties of Higher Heteroacenes With Periodically Incorporated Boron Atoms

Angewandte Chemie, EarlyView.
We herein report the synthesis of a new heteroheptacene derivative with periodically incorporated six boron atoms. This compound exhibits dual fluorescence attributed to two interconvertible conformers that result from a delicate balance between the extended π‐system and the steric demand of bulky aryl groups attached to the boron centers.
Takeshi Yokochi, Hiromichi Yokoyama, Tetsuyoshi Tsukada, Hayato Sakai, Taku Hasobe, Takanori Fukushima, Yoshiaki Shoji   +6 more
wiley   +2 more sources

SOFTWARE FOR CALCULATION OF NOISE MAPS IMPLEMENTED ON SUPERCOMPUTER

TASK Quarterly, 2009
Investigation results relevant to the implementation of algorithms for calculation of noise maps are presented in this paper. The aim of implementing the algorithms on a computer cluster is explained.
ANDRZEJ CZYŻEWSKI, MACIEJ SZCZODRAK
doaj  

Prediction of Structural Stability of Layered Oxide Cathode Materials: Combination of Machine Learning and Ab Initio Thermodynamics

Advanced Energy Materials, EarlyView.
In this work, we developed a phase‐stability predictor by combining machine learning and ab initio thermodynamics approaches, and identified the key factors determining the favorable phase for a given composition. Specifically, a lower TM ionic potential, higher Na content, and higher mixing entropy favor the O3 phase.
Liang‐Ting Wu, Milica Zdravković, Dijana Milosavljević, Konstantin Köster, Olivier Guillon, Jyh‐Chiang Jiang, Payam Kaghazchi   +6 more
wiley   +1 more source

Rh‐Catalyzed Chemodivergent Parallel Kinetic Resolution and Desymmetrization of Enynes and Dienynes with Acrylamides

Angewandte Chemie, EarlyView.
Rh‐catalyzed chemodivergent parallel kinetic resolution of racemic 1,6‐enynes with α‐fluoroacrylamides or mixtures of different acrylamides proceeded via [2+2+2] cycloaddition and C–H alkylation to afford structurally and stereochemically distinct products with high selectivity under mild conditions.
Shintaro Hamada, Julong Jiang, Yu Sato, Takashi Yamazaki, Satoshi Maeda, Ken Tanaka   +5 more
wiley   +2 more sources

“Zhores” — Petaflops supercomputer for data-driven modeling, machine learning and artificial intelligence installed in Skolkovo Institute of Science and Technology

Open Engineering, 2019
The Petaflops supercomputer “Zhores” recently launched in the “Center for Computational and Data-Intensive Science and Engineering” (CDISE) of Skolkovo Institute of Science and Technology (Skoltech) opens up new exciting opportunities for scientific ...
Zacharov Igor, Arslanov Rinat, Gunin Maksim, Stefonishin Daniil, Bykov Andrey, Pavlov Sergey, Panarin Oleg, Maliutin Anton, Rykovanov Sergey, Fedorov Maxim   +9 more
doaj   +1 more source