Reproduction of experimental data for stacked caffeine dimers using various computational methods
Scientific ReportsReliable description of stacking interaction of aromatic molecules is important for the understanding structure, stability, and functions of biopolymers.
Maria Patricia Sanchez Gutierrez +4 more
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The rate of water vapor evaporation from ice substrates in the presence of HCl and HBr: implications for the lifetime of atmospheric ice particles [PDF]
Atmospheric Chemistry and Physics, 2003 Using a multidiagnostic approach the rate Rev [ molec cm-3 s-1] or flux Jev [ molec cm-2 s-1] of evaporation of H2O and its corresponding rate constant for condensation, kcond [s-1 ], on a 1 µm thick ice film have been studied in the temperature ...
C. Delval, B. Fluckiger, M. J. Rossi
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Modified solution calorimetry approach for determination of vaporization and sublimation enthalpies of branched-chain aliphatic and alkyl aromatic compounds at T = 298.15 K [PDF]
, 2015 © 2015 Elsevier Ltd. All rights reserved. The enthalpies of solution, solvation and vaporization/sublimation are interrelated values combined in the simplest thermodynamic circle. Hence, experimental determination of vaporization/sublimation enthalpy can
Varfolomeev M. +3 more
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CHalomethanes (CH3X, where X = F, Cl, Br) are potent atmospheric pollutants, and their removal via adsorption on activated carbons (ACs) is a critical remediation strategy.
María E. Farías Hermosilla +1 more
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The Astrophysical JournalInfrared (IR) spectral features of interstellar and solar system ices have been attributed to solid organic and inorganic compounds for over 50 yr, but in many cases the laboratory IR data needed to fully quantify such work have never been published ...
Reggie L. Hudson +2 more
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, 2020 © 2015 Elsevier Ltd. All rights reserved. The enthalpies of solution, solvation and vaporization/sublimation are interrelated values combined in the simplest thermodynamic circle. Hence, experimental determination of vaporization/sublimation enthalpy can
Varfolomeev M. +3 more
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Measurements of Enthalpy of Sublimation of Ne, N<sub>2</sub>, O<sub>2</sub>, Ar, CO<sub>2</sub>, Kr, Xe, and H<sub>2</sub>O using a Double Paddle Oscillator. [PDF]
J Chem Thermodyn, 2018 Shakeel H, Wei H, Pomeroy JM.
europepmc +1 more source
Vitae, 2008 Acetanilide (ACN) and phenacetin (PNC) are compounds structurally related with acetaminophen widely used as model drugs in pharmaceutical chemistry. Based on published thermodynamic quantities for dissolution, partitioning and sublimation of ACN and PNC,
Yolima BAENA A +2 more
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Computing the aqueous solubility of organic drug-like molecules and understanding hydrophobicity [PDF]
, 2015 This thesis covers a range of methodologies to provide an account of the current (2010-2014) state of the art and to develop new methods for solubility prediction.
Mcdonagh, James, McDonagh, James L.
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Relationships between fusion, solution, vaporization and sublimation enthalpies of substituted phenols [PDF]
, 2017 © 2016 Elsevier LtdIn this work a method for determination of sublimation and vaporization enthalpies of substituted phenols was developed. This method is a modification of solution calorimetry approach.
Yagofarov M. +2 more
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