Results 11 to 20 of about 4,874,213 (359)

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

Crystals, 2021
The non-covalent interactions have an extensive impact on the physical, chemical and biological activity of materials. A new anilinium derivative, 4-bromoanilinium perchlorate (4BAP), has been synthesized, and its structure was determined by single ...
Mir Waqas Alam, Mohd Farhan, Basma Souayeh, Muhammad Aamir, Muhammad Shuaib Khan   +4 more
doaj   +1 more source

Valence Bond Theory—Its Birth, Struggles with Molecular Orbital Theory, Its Present State and Future Prospects

Molecules, 2021
This essay describes the successive births of valence bond (VB) theory during 1916–1931. The alternative molecular orbital (MO) theory was born in the late 1920s.
Sason Shaik, David Danovich, Philippe C. Hiberty   +2 more
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Quantum Behaviour of Mg and Mg-Al-Zn Microstructure

Crystals, 2023
Magnesium is an essential element because of its many beneficial properties and advantages over other metals, including its lack of risk to people’s health and its reasonable cost. However, Mg has several disadvantages, one of which is its high corrosion
Sahriah Basri, Mohd Ezhar Zulkifli, Nurul Shahzira Hazri, Siti Kartom Kamarudin   +3 more
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Quantum mechanics/molecular mechanics studies on the intrinsic properties of typical ester oil molecules

Materials Research Express, 2022
The molecular structure of lubricating oil affects its lubrication properties, catalytic and hydrolytic stability, and anti-wear properties. Based on the idea of material genomics, researchers are trying to find the correlation between structural ...
Dan Jia, Jian Li, Shengpeng Zhan, Yongliang Jin, Bingxue Cheng, Jiesong Tu, Yinhua Li, Haitao Duan   +7 more
doaj   +1 more source

Visualization and Comprehension of Electronic and Topographic Contrasts on Cooperatively Switched Diarylethene-Bridged Ditopic Ligand

Nanomaterials, 2022
Diarylethene is a prototypical molecular switch that can be reversibly photoisomerized between its open and closed forms. Ligands bpy-DAE-bpy, consisting of a phenyl-diarylethene-phenyl (DAE) central core and bipyridine (bpy) terminal substituents, are ...
Imen Hnid, Lihao Guan, Elarbi Chatir, Saioa Cobo, Frédéric Lafolet, François Maurel, Jean-Christophe Lacroix, Xiaonan Sun   +7 more
doaj   +1 more source

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
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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
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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

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
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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