Results 21 to 30 of about 11,438,583 (298)
The Role of Hydrogen Bonds in Interactions between [PdCl4]2− Dianions in Crystal
Molecules, 2022 [PdCl4]2− dianions are oriented within a crystal in such a way that a Cl of one unit approaches the Pd of another from directly above. Quantum calculations find this interaction to be highly repulsive with a large positive interaction energy.
Rafał Wysokiński +4 more
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Acta Crystallographica Section E: Crystallographic Communications, 2018 The structures of two new anthracenyl chalcones, namely (E)-1-(anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one, C23H15NO3, and (E)-1-(anthracen-9-yl)-3-(4-iodophenyl)prop-2-en-1-one, C23H15IO are reported.
Dian Alwani Zainuri +2 more
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Calculation of the free energy of crystalline solids [PDF]
, 2013 The prediction of the packing of molecules into crystalline phases is a key step in understanding the properties of solids. Of particular interest is the phenomenon of polymorphism, which refers to the ability of one compound to form crystals with ...
Vasileiadis, Manolis
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Efficient Evaluation of Molecular Electrostatic Potential in Large Systems [PDF]
Computation, 2019 An algorithm for the efficient computation of molecular electrostatic potential is reported. It is based on the partition/expansion of density into (pseudo) atomic fragments with the method of Deformed Atoms in Molecules, which allows to compute the potential as a sum of atomic contributions.
Rafael López +4 more
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Fluorescence Sensing of Caffeine in Tea Beverages with 3,5-diaminobenzoic Acid
Sensors, 2020 A rapid, selective and sensitive method for the detection of caffeine in tea infusion and tea beverages are proposed by using 3,5-diaminobenzoic acid as a fluorescent probe.
Chenxu Du +4 more
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Electrostatic potential profiles of molecular conductors [PDF]
Physical Review B, 2004 The electrostatic potential across a short ballistic molecular conductor depends sensitively on the geometry of its environment, and can affect its conduction significantly by influencing its energy levels and wave functions. We illustrate some of the issues involved by evaluating the potential profiles for a conducting gold wire and an aromatic phenyl
Liang, Gengchiau +3 more
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Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization
Molecules, 2017 Heterodimers are constructed containing imidazolium and its halogen-substituted derivatives as Lewis acid. N in its sp3, sp2 and sp hybridizations is taken as the electron-donating base.
Steve Scheiner
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Mathematical modelling and experimental validation of electrostatic sensors for rotational speed measurement [PDF]
, 2014 Recent research has demonstrated that electrostatic sensors can be applied to the measurement of rotational speed with excellent repeatability and accuracy under a range of conditions. However, the sensing mechanism and fundamental characteristics of the
Yan, Yong, Wang, Lijuan
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The molecular electrostatic potential and steric accessibility of A-DNA
Nucleic Acids Research, 1981 The molecular electrostatic potential and steric accessibility of A-DNA are computed for base sequences (dG.dC)n and (dA.dT)n. An interpretation of the results in terms of the structure of A-DNA is provided and differences with respect to other forms of DNA, namely B-DNA and Z-DNA, are discussed.
R, Lavery, B, Pullman
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Фізика і хімія твердого тіла, 2016 The influence of point defect on the electronic and spatial structure of carbon nanotubes (8.0) have been studied depending on the placement vacancies in the structure of nanotubes.
A. M. Datsyuk
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