Results 41 to 50 of about 86,021 (314)
Solvation-Mediated Tuning of the Range-Separated Hybrid Functional: Self-Sufficiency through Screened Exchange [PDF]
, 2018 We propose a simple procedure that restores the ionization potential theorem as the sole tuning criterion for both the long- and short-range Fock exchange of the range-separated hybrid functional.
Herim Han (5153813) +2 more
core +1 more source
Pressure dependence of solvation of non-polar solute in simple model of water
Condensed Matter Physics, 2021 We modelled the aqueous solvation of a nonpolar solute as a function of the radius, temperature and pressure. In this study a simple two-dimensional Mercedes-Benz (MB) water model was used in NPT Monte Carlo simulations.
T. Urbic
doaj +1 more source
DFT-analysis of protolytic equivalents of 5-(aryl)-4-(methyl,amino)-1,2,4-triazole-3(2H)-thione
Aktualʹnì Pitannâ Farmacevtičnoï ì Medičnoï Nauki ta Praktiki, 2022 The use of modern computer methods in aspects of quantum chemistry and systematic analysis of their results give an idea of the reactivity of organic compounds, as well as to understand the essence of known experimental data, correct predictions, and ...
O. A. Bihdan, N. A. Alk Khalaf
doaj +1 more source
Solvation of Nanoscale Materials [PDF]
The utility of colloidal nanomaterials in energy storage devices, high-definition displays, and industrial coatings depends on their solution processibility and stability.
Carl, Brozek +2 more
core +1 more source
Pediatric Blood &Cancer, EarlyView.ABSTRACT Introduction The use of herbal medical preparation (HMP) is rising among pediatric oncology patients, often to manage treatment‐related symptoms. Their effectiveness remains uncertain, and the risk of herb–drug interactions is underestimated.
Orianne Mahot +6 more
wiley +1 more source
Ion solvation in aqueous-organic mixtures [PDF]
, 2004 The importance of ion solvation in determining the properties of electrolyte solutions in aqueous-organic solvent mixtures is discussed. Solubility measurements are shown to be particularly useful for determining the Gibbs energies of transfer of ions ...
Hefter, G.T., Hefter, G.
core +1 more source
Minimal parameter implicit solvent model for ab initio electronic-structure calculations [PDF]
, 2011 We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation.
Helal, H. H. +9 more
core +1 more source
Micro-Solvation of Propofol in Propylene Glycol-Water Binary Mixtures: Molecular Dynamics Simulation Studies [PDF]
, 2023 The water micro-structure around propofol plays a crucial role in controlling their solubility in the binary mixture. The unusual nature of such water micro-structure can influence both translational and reorientational dynamics, as well as the water ...
ANUPAMA, SHARMA +2 more
core +1 more source
The Role of “Adult‐Onset” Cancer Predisposition Genes in Pediatric Cancer: A Comprehensive Review
Pediatric Blood &Cancer, EarlyView.ABSTRACT Current literature estimates that 10% of pediatric cancers are caused by pathogenic or likely pathogenic (P/LP) germline variants in cancer predisposition genes (CPGs). Variants in CPGs thought to increase cancer risk exclusively during adulthood are referred to as “adult‐onset” CPGs (aoCPGs).
Maria Rozo +5 more
wiley +1 more source
Fluoride solvation-the case of the missing ion [PDF]
, 1991 The thermodynamics of fluoride ion solvation in nonaqueous and mixed aqueous solvents are reviewed. Gibbs energies of transfer , ∆tG⁰ (F -) H20-s , indicate that the solvation of the fluoride ion is dominated by hydrogen bonding.
Hefter, G.T.
core +1 more source