Results 31 to 40 of about 22,587 (278)
Solubility, Correlation, Dissolution Thermodynamics and Preferential Solvation of Meloxicam in Aqueous Mixtures of 2-Propanol [PDF]
Pharmaceutical Sciences, 2022 Background: Meloxicam is a powerful analgesic and anti-inflammatory drug widely prescribed by physicians in current therapeutics. Because of the very low aqueous equilibrium solubility of meloxicam, this property has been studied in {2-propanol + water ...
Darío A Tinjacá +4 more
doaj +1 more source
, 2004 We examine the SPCE and TIP5P water models to study heat capacity effects associated with the hydrophobic hydration and interaction of Xenon particles. We calculate the excess chemical potential for Xenon employing the Widom particle insertion technique.
Dietmar Paschek, Lee B., Lindahl E.
core +1 more source
What is the initiation step of the Grubbs-Hoveyda olefin metathesis catalyst? [PDF]
, 2011 Density function theory calculations reveal that the Grubbs-Hoveyda olefin metathesis pre-catalyst is activated by the formation of a complex in which the incoming alkene substrate and outgoing alkoxy ligand are both clearly associated with the ruthenium
Benitez +16 more
core +1 more source
A Buckycatcher in Solution—A Computational Perspective
Molecules, 2023 In this work, we study the buckycatcher (C60H28) in solution using quantum chemical models. We investigate the conformational equilibria in several media and the effects that molecules of solvent might have in interconversion barriers between the ...
Filipe Menezes, Grzegorz M. Popowicz
doaj +1 more source
Oxygen Hydration Mechanism for the Oxygen Reduction Reaction at Pt and Pd Fuel Cell Catalysts [PDF]
, 2011 We report the reaction pathways and barriers for the oxygen reduction reaction (ORR) on platinum, both for gas phase and in solution, based on quantum mechanics calculations (PBE-DFT) on semi-infinite slabs. We find a new mechanism in solution: O_2 → 2O_(
Goddard, William A., III +4 more
core +1 more source
Hydration of an apolar solute in a two-dimensional waterlike lattice fluid
, 2005 In a previous work, we investigated a two-dimensional lattice-fluid model, displaying some waterlike thermodynamic anomalies. The model, defined on a triangular lattice, is now extended to aqueous solutions with apolar species. Water molecules are of the
A. Ben-Naim +5 more
core +1 more source
Stability of supercooled binary liquid mixtures [PDF]
, 2008 Recently the supercooled Wahnstrom binary Lennard-Jones mixture was partially crystallized into ${\rm MgZn_2}$ phase crystals in lengthy Molecular Dynamics simulations.
Dyre, Jeppe C. +3 more
core +3 more sources
Dispersion, Polar, and Hydrogen-Bonding Contributions to Solvation Free Energies
LiquidsA new method is presented for the estimation of contributions to solvation free energy from dispersion, polar, and hydrogen-bonding (HB) intermolecular interactions.
William E. Acree, Costas Panayiotou
doaj +1 more source
, 2015 We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach.
Naden, Levi N., Shirts, Michael R.
core +2 more sources
How Water's Properties Are Encoded in Its Molecular Structure and Energies. [PDF]
, 2017 How are water's material properties encoded within the structure of the water molecule? This is pertinent to understanding Earth's living systems, its materials, its geochemistry and geophysics, and a broad spectrum of its industrial chemistry. Water has
Brini, Emiliano +5 more
core +1 more source