Results 31 to 40 of about 83,082 (173)

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

Prediction of Crystal Lattice Energy Using Enthalpy of Sublimation: A Group Contribution-Based Model

, 2016
In this study, a new group contribution-based model is presented to predict the enthalpy of sublimation of pure compounds. This model can also be used to predict the lattice crystal energy of such compounds. The model is a neural network using the number
Farhad Gharagheizi (1264443), Mehdi Sattari (1913500), Behnam Tirandazi (2106466)   +2 more
core   +2 more sources

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

Thermodynamic Limits to Molecular Doping in Conjugated Polymers: A Perspective on Phase Behavior and Miscibility

Advanced Materials, EarlyView.
Molecular doping of conjugated polymers is fundamentally constrained by thermodynamic phase behavior. This Perspective reframes doping efficiency and stability in terms of miscibility limits, binodals, and solvus boundaries, highlighting the role of effective interaction parameters and charge transfer.
Somayeh Kashani, Justin Neu, Sung‐Joo Kwon, Runqio Song, Zixuan Chen, Tajah Trapier, Paschalis Gkoupidenis, David Ginger, Wei You, Jasper J. Michels, Harald Ade   +10 more
wiley   +1 more source

Enthalpy and activation-energy for the sublimation of solids involving proton-transfer process

, 2017
Empirical relationship between the activation-energy (E) (or the sublimation process and the enthalpy (∆Hs) of sublimation has ben obtained for various solids involving protontransfer process during sublimation. The empirical relationship shows that E is
V. R. Pai-Verneker, K. Kishore
core   +1 more source

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

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

Toward Pore‐Engineered 3D‐Printed Materials for Sorption Water Harvesting, Interfacial Evaporation, and Radiative Cooling

Advanced Materials, EarlyView.
Water harvesting, radiative cooling, and interfacial solar evaporation are fundamentally governed by coupled heat, mass, and light transport processes. These processes are mediated by pore architecture, including pore size, connectivity, and hierarchical organization.
Dejan J. Trajkovski, Higgins M. Wilson, Abdallah Y. M. Ali, Jiaxing Xu, Ruzhu Wang, Primož Poredoš   +5 more
wiley   +1 more source