Results 101 to 110 of about 7,655,786 (300)

Quantum-chemical studies of metal oxides for photoelectrochemical applications

, 2002
A review of recent research, as well as new results, are presented on transition metal oxide clusters, surfaces, and crystals. Quantum-chemical calculations of clusters of first row transition metal oxides have been made to evaluate the accuracy of ab ...
R. Bergström, Persson, Petter,, Ojamäe, Lars,, L. Ojamäe, P. Persson, S. Lunell, Lunell, Sten,, Bergström, Robert,   +7 more
core   +1 more source

Accurate quantum calculations of the reaction rates for H/D+CH4 [PDF]

, 2007
van Harrevelt R, Nyman G, Manthe U. Accurate quantum calculations of the reaction rates for H/D+CH4. JOURNAL OF CHEMICAL PHYSICS.
Manthe, U., van Harrevelt, Rob, Manthe, Uwe, Nyman, Gunnar, Uwe Manthe, Rob van Harrevelt, Gunnar Nyman, Harrevelt, R. van, Nyman, Gunnar,, Nyman, G.   +9 more
core   +1 more source

Accelerated Discovery of Topological Spin Phase Diagrams in CrSBr Magnets Via High‐Throughput Optimization

Advanced Functional Materials, EarlyView.
Here, we develop a high‐throughput algorithm that accelerates the elucidation of phase diagrams of topological spin textures using limited computational resources at high numerical accuracy. Applying this framework to the van der Waals magnet CrSBr, we unveiled a hierarchy of previously unknown topological textures (domain‐wall bimerons, bimeron chains,
Andrew Lyall, Mohammad H. Badarneh, Cristian Bonato, Rebecca Cheung, Elton J. G. Santos   +4 more
wiley   +1 more source

Sub‐1 ms Optoelectronic Synapse Based on {ZnCdO/ZnO} Multilayer Structure for High‐Speed Neuromorphic Vision Systems

Advanced Functional Materials, EarlyView.
Eu‐doped {ZnCdO/ZnO} structures grown on Si are developed, showcasing dual‐functionality controlled by europium doping. While high europium concentration transforms the device into an ultrafast, self‐powered photodetector, low‐doped structures can be used as an optoelectronic synapse.
Igor Perlikowski, Eunika Zielony, Adrian Kaim, Ewa Przeździecka   +3 more
wiley   +1 more source

Simulations of proton transfer processes using reactive force fields [PDF]

, 2006
Within this thesis we presented the development of reactive force fields that are ca- pable to describe the dynamics of proton and hydrogen atom transfer processes.
Lammers, Sven
core   +1 more source

Effective Resource Allocation in Parallel Quantum-Chemical Calculations.

Comput. Informatics, 2011
Key factors affecting the parallel efficiency of archetypical quantum-chemical calculations are discussed. Effective load balancing schemes are proposed. Introduction of the memory affinity to the balancing process is shown to result in super-linear scaling.
Mazur, Grzegorz, Makowski, Marcin, Brela, Mateusz   +2 more
openaire   +2 more sources

Circularly Polarized Electroluminescence and Spin‐Polarized Carrier Transport in Chiral‐Doped Polymer Films

Advanced Functional Materials, EarlyView.
Chiral dopants induce supramolecular chirality in an achiral polymer (PFO), generating spin‐polarized carriers via the chiral‐induced spin selectivity (CISS) and suggesting a possible contribution of Spin‐polarized carrier transport to circularly polarized electroluminescence (CPEL).
Kazuyuki Asahi, Masashi Hasegawa, Yuuya Nagata, Tamaki Nakano, Hiroyuki Nishikawa   +4 more
wiley   +1 more source

A New Strategy for Creating Quantum Light Emitters Via Post‐Growth Hydrogen‐Ion Irradiation of III‐V Nanowires

Advanced Functional Materials, EarlyView.
A post‐growth method is demonstrated to realize energy‐tunable quantum emitters in GaAs/GaAsN/GaAs core–multishell nanowires on a Si substrate. By combining the N‐induced bandgap reduction with H‐ion irradiation, the GaAsN potential landscape is engineered, enabling isolated, narrow emission lines that function as single‐photon sources with g(2)(0) ∼ 0.
Akant Sagar Sharma, Paolo De Vincenzi, Nadine Denis, Francesca Santangeli, Riccardo Pallucchi, Harikrishnan Gopalakrishnan, Elena Blundo, Antonio Polimeni, Marco Felici, Fumitaro Ishikawa, Marta De Luca   +10 more
wiley   +1 more source

Antimicrobial Activity and Quantum Chemical Calculations of Pyrazol-2,3-Dihydrothiazole Sugar Derivatives [PDF]

, 2014
A number of new [(pyrazol-4-yl) methylene] hydrazono-2,3-dihydrothiazoles, sugar hydrazones, and their N-glycoside derivatives were synthesized. The chemical structures of the synthesized compounds were confirmed by 1H NMR technique.
Khamis, E.A., Abd-EL-Raouf, M., Migahed, M. A., Zaki, E. G., Al-Sabagh, A. M.   +4 more
core   +1 more source

Quantum chemical study of transition metal chromium-phosphorous binary clusters CrP4+ and CrP8+

, 2002
The possible geometrical structures and relative stability of transition metal chromium-phosphorous clusters CrP4+ and CrP8+ are explored by means of density functional theory (DFT) quantum chemical a calculations (B3LYP).
Feng, JK, Gao, Z, Kong, FA, Wang, SF, Sun, CC   +4 more
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