Results 1 to 10 of about 422,052 (292)

Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diffraction [PDF]

Crystals, 2020
The physical properties of molecular crystals are governed by the frontier orbitals of molecules. A molecular orbital, which is formed by superposing the atomic orbitals of constituent elements, has complicated degrees of freedom in the crystal because ...
Shunsuke Kitou, Yuto Hosogi, Ryo Kitaura, Toshio Naito, Toshikazu Nakamura, Hiroshi Sawa   +5 more
doaj   +2 more sources

Accurate molecular recognition from the lowest unoccupied molecular orbital [PDF]

Scientific Reports
The quantification of the lowest unoccupied molecular orbital level (LUMO) for molecular semiconductors is of great importance, because it determines the charge transport process and hence the performances of diverse electronic devices.
Xuehua Zhou, Shixing Yang, Chao Han
doaj   +2 more sources

Molecular orbital breaking in photo-mediated organosilicon Schiff base ferroelectric crystals [PDF]

Nature Communications
Ferroelectric materials, whose electrical polarization can be switched under external stimuli, have been widely used in sensors, data storage, and energy conversion.
Zhu-Xiao Gu, Nan Zhang, Yao Zhang, Bin Liu, Huan-Huan Jiang, Hua-Ming Xu, Peng Wang, Qing Jiang, Ren-Gen Xiong, Han-Yue Zhang   +9 more
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Tenability on schiff base Hydrazone derivatives and Frontier molecular orbital [PDF]

Heliyon
Context hydrazine compounds based on 1,3,5-triazine were synthesised and their molecular structures were characterised by elemental analysis, Electronic, IR and 1H NMR spectra. The spectral behaviour of the newly prepared compounds in organic solvents of
E.H. El-Mossalamy, Nouf F. Al-Harby, S. Abdel Aal, N.M. Ali, M. El-Desawy, Mahmoud M. Elewa, Mervette El Batouti   +6 more
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Scrutinizing formally Ni^IV centers through the lenses of core spectroscopy, molecular orbital theory, and valence bond theory. [PDF]

Chem Sci, 2023
DiMucci IM, Titus CJ, Nordlund D, Bour JR, Chong E, Grigas DP, Hu CH, Kosobokov MD, Martin CD, Mirica LM, Nebra N, Vicic DA, Yorks LL, Yruegas S, MacMillan SN, Shearer J, Lancaster KM.   +16 more
europepmc   +3 more sources

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
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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 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

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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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