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Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method
Efficient calculations of the quantum product state-resolved differential cross sections play a crucial role in unraveling the dynamics of a chemical...
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Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study
Model reaction of the formation of aliphatic polyureas—the reaction of O-methyl-N-methylcarbamate with methylamine was studied at the M06 and B3LYP...
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Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study
Quantum dots (QDs) have attracted significant interest because of their tunable bandgaps, which enable numerous applications in fields such as...
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Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study
In this study, the geometric and electronic properties of Ti2CO2 and Ti2CO2/G heterostructures as anode materials for sodium-ion batteries were...
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Energy calculations for sodium vs. potassium on a prokaryotic voltage-gated sodium channel: a quantum-chemical study
The selectivity of the sodium channel has been the subject of numerous experimental and theoretical studies. In this work, this problem is approached...
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On the Spin-Coupled description of the pi system of the cyclopentadienyl anion
It is well-known that the Spin-Coupled (SC) description of the cyclopentadienyl anion is problematic. A converged six electrons in six orbitals SC...
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Transformation to a geminal basis and stationary conditions for the exact wave function therein
We show the transformation from a one-particle basis to a geminal basis, transformations between different geminal bases demonstrate the Lie algebra...
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Structure and properties of 4a,5,7a, 8-tetrahydro-4H-imidazolo [4,5-b] [1, 2, 5] oxadiazolo [3,4-e] pyrazine-6 (7H)-ketone based energetic derivatives
During the research process, it was found that compounds with the "565" ring structure exhibited excellent detonation performance, which led to...
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Molecular design and energetic properties of 4H, 8H difurazano [3,4-b; 3′, 4′-e] pyrazine derivatives
Forty-five “4H, 8H difurazano[3,4-b;3′,4′-e] pyrazine (DFP) based energetic derivatives” were designed, and their heat of formation, stability,...
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Topological analysis of the electron density in the chromium–manganese chalcogenide clusters, [E2CrMn2(CO)9]−2 (E = S, Se, Te)
The nature of the chemical bonding interactions in the trigonal–bipyramidal chromium–manganese chalcogenide clusters, [E 2 CrMn 2 (CO) 9 ] −2 (E = S, Se,...
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Computational screening of matrix metalloproteinase 3 inhibitors to counteract skin aging from phytochemicals of Nelumbo nucifera Gaertn
Human matrix metalloproteinase 3 (MMP3), also known as Stromelysin-1, is involved in various cellular processes, including skin aging, making it an...
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DFT and machine learning for predicting hydrogen adsorption energies on rocksalt complex oxides
The prediction of hydrogen adsorption energies on complex oxides by integrating DFT calculations and machine learning is considered. In particular,...
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Improving the stability of 2-phenyl-1,3-dimethyl imidazolium cations under alkaline conditions through various substitution strategies
The effects of various substituents at different substitution positions on the stability of imidazolium cations were investigated by studying the...
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Copper(ii) Complexes Based on 2,2’-Bipyridine and 1,10-Phenanthroline as Potential Objects for Develo** Antitumor Drugs
AbstractThe review is devoted to copper coordination compounds based on 2,2′-bipyridine / 1,10-phenanthroline and diverse N-, O-, S-donor ligands...
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Illumination-Induced Changes in PcVO Pigment Films
AbstractAbsorption spectra and the structure of films of the organic pigment vanadyl phthalocyanine (PcVO) with a thickness less than 100 nm are...
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Raman Spectroscopic Study of Centered OHO Hydrogen Bonding in the Hydrogen Maleate Anion
AbstractRaman spectra of potassium salts of the protonated K[C 4 H 3 O 4 ] and deuterated K[C 4 H 2 DO 4 ] maleate anion in the temperature range 5-300 K are...
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Synthesis, Crystal Structure, Anticancer Evaluation and Hirshfeld Surface Analysis of Novel Antipyrine Gathered Bis-Triazoles as Breast Adenocarcinoma Inhibitors
AbstractA series of novel substituted antipyrine attached bis-triazoles 7 ( a-h ) were synthesized via coupling followed by click chemistry reaction....
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Influence of the Substitution of Iron by Aluminum and Titanium on the Structure and Properties of Barium Hexaferrite
AbstractIonic substitution is considered to be an effective approach to modify functional characteristics of hexagonal ferrites. To this aim, solid...
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Ab Initio Study of the Structure and Chemical Bonding of a Group of Hypothetical Compounds Mg2N
A (A = F, Cl, Br, I) with Antichalcopyrite StructureAbstractA group of hypothetical compounds Mg 2 N A ( A = F, Cl, Br, I) with the antichalcopyrite structure is considered. Optimized geometries,...
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L-Cysteinium⋯L-Cysteine Phosphite
AbstractIn the system L-cysteine-H 3 PO 3 –H 2 O, a new salt with a dimeric cation, (L-CysH⋯L-Cys)(H 2 PO 3 ), has been obtained. The compound exhibits...
