Zobrazeno 1 - 10
of 180 033
pro vyhledávání: '"Chemical bonding"'
Autor:
Gao, Shu-Juan1,2 (AUTHOR) shujuangao@llu.edu.cn, Yu, Tan-Lai1,2 (AUTHOR) shujuangao@llu.edu.cn
Publikováno v:
Molecules. Dec2024, Vol. 29 Issue 24, p5961. 11p.
Autor:
Strasser, Nina, Sax, Alexander F.
The formation of the four three-ring systems \ce{c-(CH2)_{3-k}(SiH2)_{k}}, ($k=0$: cyclopropane, $k=1$: silirane, $k=2$: disilirane, $k=3$: cyclotrisilane) by addition of methylene and silylene to the double bond in ethene, disilene, and silaethene,
Externí odkaz:
http://arxiv.org/abs/2411.09399
Autor:
Richard Dronskowski
Modern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination. Despite being numerically efficient, it does not allow for chemical conclusions unless the electronic structure is unitarily tran
Searching for technologically promising crystalline materials with desired thermal transport properties requires an electronic level comprehension of interatomic interactions and chemical intuition to uncover the hidden structure-property relationshi
Externí odkaz:
http://arxiv.org/abs/2410.16066
Autor:
Gramatte, Simon, Politano, Olivier, Cancellieri, Claudia, Utke, Ivo, Jeurgens, Lars P. H., Turlo, Vladyslav
This study discloses the effect of hydrogen impurities on the local chemical bonding states and structure of amorphous alumina films by predicting measured Auger parameter shifts using a combination of atomistic and electrostatic modeling. Different
Externí odkaz:
http://arxiv.org/abs/2408.08255
Crystal Orbital Overlap Population (COOP) is one of the effective tools for chemical-bonding analysis, and thus it has been utilized in the materials development and characterization. In this study, we developed a code to perform the COOP-based chemi
Externí odkaz:
http://arxiv.org/abs/2405.03165