Theoretical study of the structural and energetic properties of platinum clusters with up to 60 atoms
Sign Up to like & getrecommendations! Published in 2020 at "Structural Chemistry"
DOI: 10.1007/s11224-020-01679-6
Abstract: Applying a theoretical approach that combines an efficient and fast global optimization based on genetic algorithms (GA) to search in structure space and the parameterized density-functional tight-binding (DFTB) method for the calculation of the energy… read more here.
Keywords: structural energetic; theoretical study; properties platinum; study structural ... See more keywords
Structural and energetic properties of P3HT and PCBM layers on the Ag(1 1 1) surface
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112997
Abstract: Abstract The structural and energetic properties of poly(3-hexyl-thiophene) (P3HT) and 6,6-phenyl C61 butyric acid methyl ester (PCBM) monolayers and multilayers on the Ag(1 1 1) surface are investigated using classical force fields and molecular dynamics simulations. The… read more here.
Keywords: structural energetic; properties p3ht; p3ht pcbm; pcbm layers ... See more keywords
Modulating Energetic Characteristics of Multicomponent 1D Coordination Polymers: Interplay of Metal-Ligand Coordination Modes.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.1c02908
Abstract: The energetic properties of multicomponent explosive materials can be altered for high detonation capabilities and minimized safety risk by changing their building components. We synthesized energetic coordination polymers (ECPs) using a 5,5'-bis(tetrazole)-1,1'-diolate linker and a… read more here.
Keywords: coordination; energetic properties; modulating energetic; energetic characteristics ... See more keywords
Crystalline Structures and Energetic Properties of Lithium Pentazolate under Ambient Conditions
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c03835
Abstract: Recently, it has been reported that high-pressure synthesized lithium pentazolates could be quenched down to ambient conditions. However, the crystalline structures of LiN5 under ambient conditions are still ambiguous. In this work, the structures of… read more here.
Keywords: crystalline structures; properties lithium; energy; ambient conditions ... See more keywords
Structural and Energetic Properties of Weak Noncovalent Interactions in Two Closely Related 3,6-Disubstituted-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole Derivatives: In Vitro Cyclooxygenase Activity, Crystallography, and Computational Investigations
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c04252
Abstract: Two 3,6-disubstituted-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole derivatives, namely, 3-(adamantan-1-yl)-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 1 and 6-(2-chloro-6-fluorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 2, were prepared, and the detailed analysis of the weak intermolecular interactions responsible for the supramolecular self-assembly was performed using X-ray diffraction and theoretical tools. Analyses of… read more here.
Keywords: triazolo thiadiazole; energetic properties; structural energetic; thiadiazole derivatives ... See more keywords
Synthesis and Energetic Properties of N-Substituted 3,4- and 3,5-Dinitropyrazoles
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.2c07390
Abstract: 3,4- and 3,5-Dinitropyrazoles (DNPs) were substituted with acryl and allyl groups on the N1 nitrogen atom, resulting in three novel energetic materials. These compounds are all liquids at room temperature with melting points ranging from… read more here.
Keywords: synthesis energetic; spectroscopy; energetic properties; substituted dinitropyrazoles ... See more keywords
Density functional theory studies on N4 and N8 species: Focusing on various structures and excellent energetic properties
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.993036
Abstract: All-nitrogen materials, as a unique branch of energetic materials, have gained huge attentions, of which cyclo-N 5 − derivatives are the representative synthetically reported materials. However, the energetic performance of cyclo-N 5 − compounds has… read more here.
Keywords: theory studies; studies species; functional theory; energetic properties ... See more keywords
Simple Yeast-Direct Catalytic Fuel Cell Bio-Device: Analytical Results and Energetic Properties
Sign Up to like & getrecommendations! Published in 2021 at "Biosensors"
DOI: 10.3390/bios11020045
Abstract: This paper reports the analytical detection and energetic properties of a glucose-fed Direct Catalytic Fuel Cell (DCFC) operated in association with yeast cells (Saccharomyces Cerevisiae). The cell was tested in a potentiostatic mode, and the… read more here.
Keywords: direct catalytic; fuel cell; catalytic fuel; cell ... See more keywords
Observational and Energetic Properties of Astrophysical and Galactic Black Holes
Sign Up to like & getrecommendations! Published in 2023 at "Symmetry"
DOI: 10.3390/sym15020293
Abstract: The work reviews the investigation of electromagnetic, optical, and energetic properties of astrophysical and galactic black holes and surrounding matter. The astrophysical applications of the theoretical models of black hole environment to the description of… read more here.
Keywords: galactic black; black hole; astrophysical galactic; energetic properties ... See more keywords