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Ágnes Nagy and Karlheinz Schwarz
The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances in wh...
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Ágnes Nagy and Karlheinz Schwarz
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Xiao-Yin Pan and Viraht Sahni
Dissipative effects arise in an electronic system when it interacts with a time-dependent environment. Here, the Schrödinger theory of electrons in an electromagnetic field including dissipative effects is described from a new perspective. Dissipation is...
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Yinghao Sun and Frank Cheng
Hydrogen embrittlement (HE) of steel pipelines in high-pressure gaseous environments is a potential threat to the pipeline integrity. The occurrence of gaseous HE is subjected to associative adsorption of hydrogen molecules (H2) at specific ?active sites...
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Dinara Akhmetsadyk, Arkady Ilyin, Nazim Guseinov and Gary Beall
SO2 (sulfur dioxide) is a toxic substance emitted into the environment due to burning sulfur-containing fossil fuels in cars, factories, power plants, and homes. This issue is of grave concern because of its negative effects on the environment and human ...
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Yiming Li, Joshua Mann and James Rosenzweig
Field electron emission, or electron tunneling through a potential energy (PE) barrier under the influence of a strong electrostatic (ES) or radio frequency (RF) field, is of broad interest to the accelerator physics community. For example, it is the sou...
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Nelson H. Morgon, Srijit Biswas, Surajit Duari and Aguinaldo R. de Souza
Methyl trifluoromethanesulfonate was found to catalyze the reaction of the nucleophilic substitution of the hydroxyl group of alcohols by N-heterocycles followed by X- to N- alkyl group migration (X = O, S) to obtain N-functionalized benzoxazolone, benzo...
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Pasika Temeeprasertkij, Michio Iwaoka and Satoru Iwamori
On the basis of the decolorization caused by the reaction of active oxygen species (AOSs) with methylene blue (MB), our group recently developed colorimetric indicators for hydroxyl radical (OH radical) by embedding MB in polymer thin films made of water...
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Abdulhakeem S. Alamri, Majid Alhomrani, Walaa F. Alsanie, Hussain Alyami, Sonam Shakya, Hamza Habeeballah, Osama Abdulaziz, Abdulwahab Alamri, Heba A. Alkhatabi, Raed I. Felimban, Abdulhameed Abdullah Alhabeeb, Moamen S. Refat and Ahmed Gaber
The drug barbital (Bar) has a strong sedative?hypnotic effect. The intermolecular charge transfer compounds associated with the chemical reactions between Bar and some p acceptors, such as 2,6-dibromoquinone-4-chloroimide (DBQ), tetracyanoquinodimethane ...
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Gladys Casiano-Jiménez, César Ortega-López, Jairo Arbey Rodríguez-Martínez, María Guadalupe Moreno-Armenta and Miguel J. Espitia-Rico
Poor electron-related cutting current in graphene-based field-effect transistors (FETs) can be solved by placing a graphene layer over a hexagonal boron nitride (BN) substrate, as established by Giovannetti et al. and other researchers. In order to produ...
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Longxian Li, Min Zhu, Huang Huang, Tianxi Liang, Huan Su and Baiyu Xue
In order to understand the mechanism of hydrogen interaction on the surface of a plutonium?gallium system, the adsorption and dissociation behaviors of hydrogen molecules on the surface of a plutonium?gallium system were studied using the first-principle...
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Siyuan Nie, Wei Shen, Shengnan Shen, Hui Li, Yuanhui Pan, Yuechang Sun, Yinghua Chen and Haiqin Qi
Phosphorus is regarded as the best substitutional donor for n-type diamonds. However, because of vacancy-related complexes, H-related complexes, and other defects in P-doped diamonds, obtaining n-type diamonds with satisfying properties is challenging. I...
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Tommaso Nottoli and Filippo Lipparini
A recent computational paper (Kalita et al., Phys. Chem. Chem. Phys. 2020, 22, 24178?24180) reports the existence of a quadruple bond between a carbon and an iron atom in the FeC(CO)3" role="presentation" style="position: relative;">33
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molecule. In th...
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Ágnes Nagy
The density functional theory proposed earlier for excited states of Coulomb systems is discussed. The localized Hartree?Fock (LHF) and the Krieger, Li, and Iafrate (KLI) methods combined with correlation are generalized for excited states. Illustrative ...
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Konstantin P. Katin, Valeriy B. Merinov, Alexey I. Kochaev, Savas Kaya and Mikhail M. Maslov
We combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N4 ÷ N120 fullerene-like nitrogen cages. The stability of the cages was evaluated in terms of the activat...
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Konstantin Grishakov, Konstantin Katin and Mikhail Maslov
Quantum?chemical calculations of the electronic characteristics of carbon and boron-doped silicon polyprismanes were carried out, and the atomic hydrogen adsorption on these structures was analyzed. It was established that silicon polyprismanes doped wit...
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Jerwin Jay E. Taping, Junie B. Billones and Voltaire G. Organo
Nickel(II) complexes of mono-functionalized pyridine-tetraazamacrocycles (PyMACs) are a new class of catalysts that possess promising activity similar to biological peroxidases. Experimental studies with ABTS (2,2'-azino-bis(3-ethylbenzothiazoline-6-sulf...
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Alexander Landa, Per Söderlind, Emily E. Moore and Aurelien Perron
YCo5 permanent magnet exhibits high uniaxial magnetocrystalline anisotropy energy and has a high Curie temperature. These are good properties for a permanent magnet, but YCo5 has a low energy product, which is notably insufficient for a permanent magnet....
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Sergio Brutti
Novel electrolyte solvents for aprotic secondary batteries based on Li, Na or other alkaline/alkaline metal elements.
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Mahdi Faghihnasiri, Vahid Najafi, Farzaneh Shayeganfar and Ali Ramazani
Current research aims to investigate the mechanical properties of rare earth perovskite ferrites (RFeO3, R = La, Eu, Gd) utilizing density functional theory (DFT) calculations. Using the revised Perdew?Burke?Ernzerhof approximation for solids (PBEsol) ap...
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