Zobrazeno 1 - 10
of 278
pro vyhledávání: '"Wojciech Grochala"'
Publikováno v:
Solids, Vol 3, Iss 2, Pp 295-310 (2022)
NaBH4 is a very cheap and hydrogen-rich material, as well as a potential hydrogen store. However, the high temperature of its thermal decomposition (above 530 °C) renders it inapplicable in practical use. Here, we studied the effect of addition of d
Externí odkaz:
https://doaj.org/article/6565401ebb6249a29aa26918b08649fc
Autor:
Adam Grzelak, Wojciech Grochala
Publikováno v:
Scientific Reports, Vol 12, Iss 1, Pp 1-15 (2022)
Abstract A comparative computational study of stability of candidate structures for an as-yet unknown silver dichloride AgCl2 is presented. It is found that all considered candidates have a negative enthalpy of formation, but are unstable towards cha
Externí odkaz:
https://doaj.org/article/f75faddfd1ab433898d78a395c05d9dc
Publikováno v:
Chemistry, Vol 3, Iss 1, Pp 94-103 (2021)
Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF3 perovskite, a low-dimensional magnetic fluoroargentate(II). Twelve bands in the spectra of KAgF3
Externí odkaz:
https://doaj.org/article/e7b926ca422142ecacf0c437ef8269e8
Autor:
Nimrod Bachar, Kacper Koteras, Jakub Gawraczynski, Waldemar Trzciński, Józef Paszula, Riccardo Piombo, Paolo Barone, Zoran Mazej, Giacomo Ghiringhelli, Abhishek Nag, Ke-Jin Zhou, José Lorenzana, Dirk van der Marel, Wojciech Grochala
Publikováno v:
Physical Review Research, Vol 4, Iss 2, p 023108 (2022)
Charge-transfer insulators are the parent phase of a large group of today's unconventional high-temperature superconductors. Here we study experimentally and theoretically the interband excitations of the charge-transfer insulator silver fluoride AgF
Externí odkaz:
https://doaj.org/article/c601cd122d3646b08501578038bb0b91
Autor:
Jakub Gawraczyński, Łukasz Wolański, Adam Grzelak, Zoran Mazej, Viktor Struzhkin, Wojciech Grochala
Publikováno v:
Crystals, Vol 12, Iss 4, p 458 (2022)
We report the results of high-pressure Raman spectroscopy studies of alkali metal fluoroargentates (M2AgF4, where M = Na, K, Rb) combined with theoretical and X-ray diffraction studies for the K member of the series. Theoretical density functional ca
Externí odkaz:
https://doaj.org/article/c1be03a234e6482fb2a41e953e6442fb
Autor:
Adam Grzelak, Jakub Gawraczyński, Mariana Derzsi, Viktor Struzhkin, Maddury Somayazulu, Wojciech Grochala
Publikováno v:
Crystals, Vol 11, Iss 12, p 1565 (2021)
In this short contribution, we examine Raman spectroscopic data from high-pressure and high-temperature experiments with an Ag-Cl2 system, and find that they are in good agreement with previously observed and calculated spectra of polychloride specie
Externí odkaz:
https://doaj.org/article/806611dd93824eb9ae0924b502274f27
Publikováno v:
Nanomaterials, Vol 11, Iss 9, p 2268 (2021)
Doping and its consequences on the electronic features, optoelectronic features, and magnetism of graphynes (GYs) are reviewed in this work. First, synthetic strategies that consider numerous chemically and dimensionally different structures are disc
Externí odkaz:
https://doaj.org/article/7f991579e8ad42ccb7e5f8f6b00f307b
Quest for Compounds at the Verge of Charge Transfer Instabilities: The Case of Silver(II) Chloride †
Publikováno v:
Crystals, Vol 9, Iss 8, p 423 (2019)
Electron-transfer processes constitute one important limiting factor governing stability of solids. One classical case is that of CuI2, which has never been prepared at ambient pressure conditions due to feasibility of charge transfer between metal a
Externí odkaz:
https://doaj.org/article/125889cd013f499280597222761a8f91
Autor:
Tomasz Jaroń, Wojciech Grochala
Publikováno v:
Acta Crystallographica Section E, Vol 67, Iss 8, Pp o2171-o2171 (2011)
In the crystal structure of the title compound, C4H12N+·BH4−, the tetramethylammonium cations are situated on special positions with site symmetry overline{4}m2. The borohydride anions are situated on special positions with 4mm site symmetry and s
Externí odkaz:
https://doaj.org/article/4a4f2308ec7047a593852a4acea7df7b
Publikováno v:
The Journal of Physical Chemistry A. 126:9618-9626
Using quantum mechanical calculations, we examine magnetic (super)exchange interactions in hypothetical, chemically reasonable molecular coordination clusters containing fluoride-bridged late transition metals or selected lanthanides, as well as Ag(I