Results 11 to 20 of about 422,052 (292)

Theoretical study on the reaction between phosphacyclopropenylidene and ethylene: An alternative approach to the formation of phosphorus-bearing heterocyclic compound [PDF]

Journal of the Serbian Chemical Society, 2020
The reaction mechanism between phosphacyclopropenylidene and ethylene has been systematically investigated at the B3LYP/6-311++G(d,p) level of theory in order to better understand the reactivity of unsaturated cyclic phosphorus-bearing carbene.
Wu Mengyao, Wang Yilin, Tan Xiaojun, Gu Jinsong   +3 more
doaj   +1 more source

Potential and prospects in molecular orbital level micro-electric field for low energy consumption water purification

National Science Open, 2023
Conventional water purification technologies struggle to simultaneously address purification efficiency and energy consumption. Molecular orbital level surface micro-electric field (MEF)-driven water purification is an original and innovative concept ...
Lyu Lai, Wang Yumeng, Lu Chao, Li Fan, Cao Wenrui, Sun Yingtao, Hu Chun   +6 more
doaj   +1 more source

The Quantum Chemical Investigation on the Structure-Activity Relationship of a Schiff Base Corrosion Inhibitor

Medžiagotyra, 2023
This study investigated the relationship between the molecular structure and the corrosion inhibition efficiency of three corrosion inhibitors for steel in acidic media using the DFT method.
Hong JU, Di ZHU, Shufa LIU, Hanzhi LI
doaj   +1 more source

Study the Pollutants Chlorophenols: Electronic and Physical Properties Relationship [PDF]

Engineering and Technology Journal, 2016
Geometrical optimization and electronic structure of chlorophenols were researched by DFT (B3LYP) utilizing a 3-21G basis set. We have likewise researched the aggregate electronic properties, Highest occupied molecular orbital (HOMO), lowest unoccupied ...
Abdul Hameed M.J. Al Obaidy, Ahmed A. Al-Amiery, Rana R. Al-Ani, Yasameen K. Al-Majedy, Furkan Kamil   +4 more
doaj   +1 more source

Periodicity of Superatomic Hybrid Orbitals in Substituted Superatoms and Superatomic-like X@Ga₁₂ (X = Li~Kr) Clusters

Crystals, 2022
A superatom is a cluster composed of a specific number of atoms. We recently found that the superatom-like X@Ga12 (X = Li~Kr) clusters has the periodic energy levels of the specific orbitals 2S and 2P by means of the DV-Xα molecular orbital calculation ...
Takaki Nishimura, Teruyuki Toba, Genta Sakane, Tomohiko Ishii   +3 more
doaj   +1 more source

Detection of mutations in SF3B1, EIF1AX and GNAQ in primary orbital melanoma by candidate gene analysis

BMC Cancer, 2018
Background Ocular melanoma is a rare but often deadly malignancy that arises in the uvea (commonest primary site), conjunctiva or the orbit. Primary orbital melanoma (POM) is exceedingly rare, with approximately 60 cases reported to date.
Anna M. Rose, Rong Luo, Utsav K. Radia, Helen Kalirai, Sophie Thornton, Philip J. Luthert, Channa N. Jayasena, David H. Verity, Sarah E. Coupland, Geoffrey E. Rose   +9 more
doaj   +1 more source

Chlorophylls - natural solar cells [PDF]

, 2011
A molecular modeling study was conducted on a series of six natural occurring chlorophylls. Quantum chemistry calculated orbital energies were used to estimate frequency of transitions between occupied molecular orbital and unoccupied molecular orbital ...
Balan, Mugur C., Bolboaca, Sorana D., Jantschi, Lorentz, Sestras, Radu E.   +3 more
core   +3 more sources

Iteration Scheme for Solving the System of Coupled Integro-Differential Equations for Excited and Ionized States of Molecular Systems

Algorithms, 2017
Investigation of the interaction of electromagnetic radiation with molecular systems provides most of the information on their structure and properties.
Anton Kasprzhitskii, Georgy Lazorenko, Victor Yavna   +2 more
doaj   +1 more source

First-principles study of the switching mechanism of [2]catenane molecular electronic devices [PDF]

, 2005
We present a first-principles study of the coherent charge transport properties of bistable [2]catenane molecular monolayers sandwiched between Au(111) electrodes.
Goddard, William A., III, Jang, Seung Soon, Jang, Yun Hee, Kim, Yong-Hoon   +3 more
core   +1 more source

Oxygen vacancy-induced magnetic moment in edge-sharing CuO2 chains of Li2CuO2−δ

New Journal of Physics, 2017
Li _2 CuO _2 is a typical charge transfer insulator with CuO _2 chains that are composed of edge-shared CuO _4 plaquettes. The existence of oxygen vacancies for single crystals prepared under various oxygen partial pressures has been confirmed by the ...
G J Shu, J C Tian, C K Lin, M Hayashi, S C Liou, W T Chen, Deniz P Wong, H L Liou, F C Chou   +8 more
doaj   +1 more source