Results 31 to 40 of about 10,266 (213)

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

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

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

Experimental and Theoretical Study of the Enthalpy of Formation of 3,6-Diphenyl-1,2,4,5-Tetroxane Molecule

The Scientific World Journal, 2002
We report the results obtained for the experimental determination and the theoretical calculation of the enthalpy of formation of 3,6-diphenyl-1,2,4,5-tetroxane molecule.
N.L. Jorge, L.C.A. Leiva, M.G. Castellanos, M.E. Gomez Vara, L.F.R. Cafferata, E.A. Castro   +5 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

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

Formation Thermodynamics of Carbamazepine with Benzamide, Para-Hydroxybenzamide and Isonicotinamide Cocrystals: Experimental and Theoretical Study

Pharmaceutics, 2022
Formation thermodynamic parameters for three cocrystals of carbamazepine (CBZ) with structurally related coformers (benzamide (BZA), para-hydroxybenzamide (4-OH-BZA) and isonicotinamide (INAM)) were determined by experimental (cocrystal solubility and ...
Alex N. Manin, Denis E. Boycov, Olga R. Simonova, Tatyana V. Volkova, Andrei V. Churakov, German L. Perlovich   +5 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

From wave function to crystal morphology: application to urea and alpha-glycine [PDF]

, 1991
In this paper the relation between the molecular electron density distribution and the crystal growth morphology is investigated. Accurate charge densities derived from ab initio quantum chemical calculations were partitioned into multipole moments, to ...
Bennema, P., Boek, E.S., Boek, E.S., Briels, Willem J., Feil, D., Feil, D.   +5 more
core   +3 more sources

Thermodynamic quantities of solvation and dilution for some acetanilide derivatives in octanol and water mutually saturated

Eclética Química, 2018
Based on published thermodynamic quantities for solution, partitioning and sublimation of acetanilide (ACN), acetaminophen (ACP) and Phenacetin (PNC), the thermodynamic quantities for drugs solvation in octanol-saturated water (W(ROH)) and water ...
Yolima Baena, Helber Barbosa, Fleming Martínez   +2 more
doaj   +1 more source