Results 41 to 50 of about 37,303 (290)

Synthesis and structure of the inclusion complex {NdQ[5]K@Q[10](H₂O)4}·4NO₃·20H₂O [PDF]

, 2017
Heating a mixture of Nd(NO₃)₃·6H₂O, KCl, Q[10] and Q[5] in HCl for 10 min affords the inclusion complex {NdQ[5]K@Q[10](H₂O)₄}·4NO₃·20H₂O. The structure of the inclusion complex has been investigated by single crystal X-ray diffraction and by X-ray ...
Chen, Li Xia, Cong, Hang, Kan, Jing, Kan, Jing Lan, Prior, Timothy J., Redshaw, Carl, Tao, Zhu, Xiao, Xin   +7 more
core   +2 more sources

Standard model of the rare-earths, analyzed from the Hubbard I approximation [PDF]

, 2016
In this work we examine critically the electronic structure of the rare-earth elements by use of the so-called Hubbard I approximation. From the theoretical side all measured features of both occupied and unoccupied states are reproduced, without ...
Bergman, A., Bergqvist, L., Delin, A., Di Marco, I., Eriksson, O., Johansson, B., Katsnelson, M. I., Klautau, A. B., Kvashnin, Y. O., Lichtenstein, A. I., Locht, I. L. M., Pereiro, M., Rodrigues, D. C. M.   +12 more
core   +2 more sources

What Do Large Language Models Know About Materials?

Advanced Engineering Materials, EarlyView.
If large language models (LLMs) are to be used inside the material discovery and engineering process, they must be benchmarked for the accurateness of intrinsic material knowledge. The current work introduces 1) a reasoning process through the processing–structure–property–performance chain and 2) a tool for benchmarking knowledge of LLMs concerning ...
Adrian Ehrenhofer, Thomas Wallmersperger, Gianaurelio Cuniberti   +2 more
wiley   +1 more source

Sorption Speciation of Lanthanides/Actinides on Minerals by TRLFS, EXAFS and DFT Studies: A Review

Molecules, 2010
Lanthanides/actinides sorption speciation on minerals and oxides by means of time resolved laser fluorescence spectroscopy (TRLFS), extended X-ray absorption fine structure spectroscopy (EXAFS) and density functional theory (DFT) is reviewed in the field
Xiaoli Tan, Ming Fang, Xiangke Wang
doaj   +1 more source

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

Alkaline Autoclave Leaching of Refractory Uranium-Thorium Minerals [PDF]

مجله علوم و فنون هسته‌ای, 2011
This paper deals a with the study of an innovative method for processing the Oman placer ores by alkaline leaching in ball mill autoclaves, where grinding and leaching of the refractory minerals take place simultaneously.
S A. Milani, A Sam
doaj  

Theoretical Justification for Bond Valence -- Bond Length Empirical Correlations [PDF]

, 2012
Bond valence – bond length empirical correlations are of great interest in chemistry, biology, geology and materials science because they offer a quick and convenient way of checking and evaluating molecular structures.
Hardcastle, F. D., Laffoon, S.
core   +3 more sources

Advancing Electronic Application of Coordination Solids: Enhancing Electron Transport and Device Integration via Surface‐Mounted MOFs (SURMOFs)

Advanced Functional Materials, EarlyView.
The layer‐by‐layer (LbL) assembly of coordination solids, enabled by the surface‐mounted metal‐organic framework (SURMOF) platform, is on the cusp of generating the organic counterpart of the epitaxy of inorganics. The programmable and sequential SURMOF protocol, optimized by machine learning (ML), is suited for accessing high‐quality thin films of ...
Zhengtao Xu, Christof Wöll, Stefan Bräse   +2 more
wiley   +1 more source

Ensemble v-representable ab-initio density functional calculation of energy and spin in atoms: atest of exchange-correlation approximations

, 2010
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc) energy in density ...
Eli Kraisler, Guy Makov, Itzhak Kelson, J. Perdew, L. D. Landau, R. G. Parr, R. M. Dreizler, R. Martin, R. van Leeuwen, V. L. Moruzzi   +9 more
core   +1 more source

High-resolution resonant inelastic soft X-ray scattering as a probe of the crystal electrical field in lanthanides demonstrated for the case of CeRh2Si2 [PDF]

, 2018
The magnetic properties of rare earth compounds are usually well captured by assuming a fully localized f shell and only considering the Hund's rule ground state multiplet split by a crystal electrical field (CEF).
Amorese, A., Brookes, N. B., Caroca-Canales, N., Geibel, C., Ghiringhelli, G., Krellner, C., Kummer, K., Seiro, S., Vyalikh, D. V.   +8 more
core   +2 more sources