Zobrazeno 1 - 10
of 1 476
pro vyhledávání: '"Molecular orbital diagram"'
Autor:
Autschbach, Jochen, author
Publikováno v:
Quantum Theory for Chemical Applications : From Basic Concepts to Advanced Topics, 2020, ill.
Externí odkaz:
https://doi.org/10.1093/oso/9780190920807.003.0010
Publikováno v:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 77:624-631
The synthesis, crystal structure determination, magnetic properties and bonding interaction analysis of a novel 3d transition-metal complex, [CrBr2(NCCH3)4](Br3), are reported. Single-crystal X-ray diffraction results show that [CrBr2(NCCH3)4](Br3) c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::befd73f53e6f3266f97da0373a4898a5
https://doi.org/10.1107/s2052520621004662
https://doi.org/10.1107/s2052520621004662
Publikováno v:
Scripta Materialia. 172:43-46
First-principles calculations of the density of states (DOS) and partial charge distributions for BaSi2 revealed that the electronic states of the valence bands of BaSi2 are mainly derived from the Si 3p states of Si4 tetrahedra formed in BaSi2, whil
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3efd0e45b3105aa6c8b54476d30d92de
https://doi.org/10.1016/j.scriptamat.2019.07.004
https://doi.org/10.1016/j.scriptamat.2019.07.004
Publikováno v:
Computational and Theoretical Chemistry. 1161:26-38
Continuous strides are being made to explore non-fullerene acceptors for organic solar cells. Here, optoelectronic properties of four new acceptor-donor-acceptor (A-D-A) type non-fullerene acceptor molecules are evaluated for their potential use in o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e636b45422390a848e3d988c90c7c623
https://doi.org/10.1016/j.comptc.2019.06.003
https://doi.org/10.1016/j.comptc.2019.06.003
Publikováno v:
RSC Advances. 9:3605-3617
Non-fullerene small acceptor molecules have gained significant attention for application in organic solar cells owing to their advantages over fullerene based acceptors. Efforts are continuously being made to design novel acceptors with greater effic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a6f6d6f5dbee529a618597c662674c3e
https://doi.org/10.1039/c8ra09292c
https://doi.org/10.1039/c8ra09292c
Autor:
Manabu Sugimoto, Takafumi Inoue
Publikováno v:
Journal of Computer Aided Chemistry. 20:56-64
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa1c0d5114e80ade10e8778fb2920118
https://doi.org/10.2751/jcac.20.56
https://doi.org/10.2751/jcac.20.56
Autor:
Gregory J. Finkelstein, Kaya Wei, Dongzhou Zhang, David Graf, Weiwei Xie, Xin Gui, Przemyslaw Dera, Ryan Baumbach
Publikováno v:
Dalton Transactions. 48:5327-5334
We present the combined results of single crystal X-ray diffraction, physical properties characterization, and theoretical assessment of EuSnP under high pressure. Single crystals of EuSnP prepared using Sn self-flux crystallize in the tetragonal NbC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c3319d42c6caea131392335d0f5bb31
https://doi.org/10.1039/c9dt00449a
https://doi.org/10.1039/c9dt00449a
Autor:
Ulisses J. Faria, Gabriel F. S. Fernandes, Francisco B. C. Machado, Luiz F. A. Ferrão, Marcelo A.P. Pontes
Publikováno v:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 233
Ultracold environments composed by atoms or molecules offer an opportunity to study chemical reactions at the quantum-state level, for simulation of solid-state systems, as qubits in quantum computing, and for test fundamental symmetries. Those ultra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a28bf80ad474a23b6004c8aca1be675
https://pubmed.ncbi.nlm.nih.gov/32163875
https://pubmed.ncbi.nlm.nih.gov/32163875
Autor:
Ozge Gunaydin-Sen, Srinija Kakumanu, P. Chandrasekaran, Joel T. Mague, Surender Reddy Kotla, Krishna Kharel, Dashawn Williams
Publikováno v:
Synthetic Metals. 242:49-54
The π-extended TTF derivative (III) containing fused acenaphthene moieties was synthesized by the P(OMe)3 mediated coupling reaction of acenaphtho[1, 2-d][1, 3]dithiol-8-one (II). Compound II was obtained in 51% yield from 1(2 H)-acenaphthylenone (I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0d0e24dc2bed60b3e9ba670a160b0e1e
https://doi.org/10.1016/j.synthmet.2018.05.003
https://doi.org/10.1016/j.synthmet.2018.05.003
Autor:
Yang Wang
Publikováno v:
Physical Chemistry Chemical Physics. 20:13792-13809
An optimal set of fragment orbitals is proposed that offers a simple and general way to describe complex bonding situations. The idea is based on the unique decomposition of the total bond order between fragments. Each resulting component corresponds
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::647adff682b0f45aa3cb398bb72f3024
https://doi.org/10.1039/c8cp01808a
https://doi.org/10.1039/c8cp01808a