Results 31 to 40 of about 10,269 (215)

A Combined Experimental and Theoretical Study of Nitrofuran Antibiotics: Crystal Structures, DFT Computations, Sublimation and Solution Thermodynamics

Molecules, 2021
Single crystal of furazolidone (FZL) has been successfully obtained, and its crystal structure has been determined. Common and distinctive features of furazolidone and nitrofurantoin (NFT) crystal packing have been discussed.
Alex N. Manin, Ksenia V. Drozd, Alexander P. Voronin, Andrei V. Churakov, German L. Perlovich   +4 more
doaj   +1 more source

Sublimation Study of Six 5-Substituted-1,10-Phenanthrolines by Knudsen Effusion Mass Loss and Solution Calorimetry

Entropy, 2022
The vapor pressures of six solid 5-X-1,10-phenanthrolines (where X = Cl, CH3, CN, OCH3, NH2, NO2) were determined in suitable temperature ranges by Knudsen Effusion Mass Loss (KEML).
Bruno Brunetti, Andrea Ciccioli, Andrea Lapi, Aleksey V. Buzyurov, Ruslan N. Nagrimanov, Mikhail A. Varfolomeev, Stefano Vecchio Ciprioti   +6 more
doaj   +1 more source

Extremal hyper-Zagreb index of trees of given segments with applications to regression modeling in QSPR studies

Alexandria Engineering Journal, 2023
Introduced by Gutman & Trinajstić in 1972, the two well-known Zagreb indices efficiently determine the total π-electron energy of alternant hydrocarbons. The hyper-Zagreb index is a variant of the classical first Zagreb index.
Sakander Hayat, Muhammad Adil Khan, Asad Khan, Haziq Jamil, Muhammad Yasir Hayat Malik   +4 more
doaj   +1 more source

Sublimation of the Endohedral Fullerene Er3N@C80

, 2010
The heat of sublimation of the endohedral metallofullerene Er3N@C80 was measured via Knudsen effusion mass spectrometry. The large molecule consists of a C80 fullerene cage which is stabilized by comprising a complex of three erbium atoms bounded to a ...
Abrefah, Brunetti, Dantelle, Dunsch, Dunsch, Gerlich, Hackermüller, Jones, Jones, Kikuchi, Krause, Macfarlane, Mathews, Olmstead, Pan, Piacente, Piacente, Piacente, Popović, Shinohara, Stefanov, Stevenson, Zubov   +22 more
core   +1 more source

Surface Persistence of Trace Level Deposits of Highly Energetic Materials

Molecules, 2019
In the fields of Security and Defense, explosive traces must be analyzed at the sites of the terrorist events. The persistence on surfaces of these traces depends on the sublimation processes and the interactions with the surfaces.
Leonardo C. Pacheco-Londoño, José L. Ruiz-Caballero, Michael L. Ramírez-Cedeño, Ricardo Infante-Castillo, Nataly J. Gálan-Freyle, Samuel P. Hernández-Rivera   +5 more
doaj   +1 more source

Estimating fusion properties for functionalised acids [PDF]

Atmospheric Chemistry and Physics, 2011
Multicomponent organic aerosol (OA) is likely to be liquid, or partially liquid. Hence, to describe the partitioning of these components, their liquid vapour pressure is desired. Functionalised acids (e.g. diacids) can be a significant part of OA.
S. Compernolle, K. Ceulemans, J.-F. Müller   +2 more
doaj   +1 more source

Vapor pressure and thermophysical properties of explosive taggants

Chemical Thermodynamics and Thermal Analysis, 2021
Knowledge of the vapor pressure is one of the key parameters that determine the application of detection taggants for a given explosive and useful lifetime.
Vojtěch Štejfa, Kateřina Kadlecová, Květoslav Růžička, Michal Fulem   +3 more
doaj   +1 more source

Computational Study of Selected Amine and Lactam N-Oxides Including Comparisons of N-O Bond Dissociation Enthalpies with Those of Pyridine N-Oxides

Molecules, 2020
A computational study of the structures and energetics of amine N-oxides, including pyridine N-oxides, trimethylamine N-oxide, bridgehead bicyclic amine N-oxides, and lactam N-oxides, allowed comparisons with published experimental data.
Arthur Greenberg, Alexa R. Green, Joel F. Liebman   +2 more
doaj   +1 more source

Structural and Energetic Insights on Two Dye Compounds: 1-Acetyl-2-Naphthol and 2-Acetyl-1-Naphthol

Molecules, 2020
The energy involved in the structural switching of acyl and hydroxyl substituents in the title compounds was evaluated combining experimental and computational studies.
Vera L. S. Freitas, Maria D. M. C. Ribeiro da Silva   +1 more
doaj   +1 more source

IR Spectral Fingerprint of Carbon Monoxide in Interstellar Water Ice Models [PDF]

, 2018
Carbon monoxide (CO) is the second most abundant molecule in the gas-phase of the interstellar medium. In dense molecular clouds, it is also present in the solid-phase as a constituent of the mixed water-dominated ices covering dust grains.
Casassa, Silvia, Ceccarelli, Cecilia, Rimola, Albert, Segado-Centellas, Mireia, Ugliengo, Piero, Zamirri, Lorenzo   +5 more
core   +4 more sources