This is achieved by converging binding free energy calculations in a range of temperatures and using the relationship ΔF = ΔU − TΔS. In Table 1 we report our estimate for these thermodynamic quantities and observe that they are also in good agreement with experiments. Further ...
Surface-induced water crystallisation driven by precursors formed in negative pressure regions Article Open access 26 July 2024 Microscopic ordering of supercooled water on the ice basal face Article Open access 19 May 2023 Imaging surface structure and premelting of ice Ih with atomic resolution...
Calculations indicate that the 7,800 gallons of water needed for mechanized infantry company DED would require 1,092 cubic feet of sump storage once DED is complete. The need to conserve water during CBRN decontamination The fine particles pack snugly between the cement grains, filling the voids ...
GCPC was obtained in a solution of Ca2+and PO43−ions dissolved in the glycerol-dominant solvents (major glycerol and minor water). As a polar solvent, glycerol is able to dissolve Ca2+and PO43−salts, but inhibits their reaction into calcium phosphate precipitations, which differs from w...
crystallisation, as they support SAMHD1 tetramerisation, through AL2 binding, coordinate the catalytic site with sub-µM affinities and are entirely refractory to hydrolysis. Therefore, we chose these analogues for structural studies aimed at understanding the molecular details of the SAMHD1 ...
CRYSTALLIZING DRUG PHASEPLUS WATER MIXTURESTHEOPHYLLINEPREDICTFORMSThree novel hydrates as well as three novel salts were obtained from crystallisation of pamoic ... H Wahl,DA Haynes,TL Roex - 《Crystengcomm》 被引量: 1发表: 2013年 Knowledge-based hydrogen bond prediction and the synthesis of salts...
Ordered binary crystals via cocrystallisation of quasiracemic Pd(II) complexes in a borderline regime between inertness and lability. Square planar complexes of the type [2-(1-aminoethyl)phenyl-kappa(2)C(1),N]chloro(py-kappaN)palladium(II)(py = pyridine derivative) have been prepared by c.....
crystallisationdecompositionheat of formationheatingmeltingorganic compoundsphase diagrams/ methane hydrate formationdecomposition in liquid watermeltingHysteresis in the formation and decomposition (melting) of methane hydrate as a function of temperature has been studied. Here we show how hysteresis can be ...
Grey ellipses show the error bars of the peak P–T estimates (see references for the peak conditions in Table 2). (b) P–T paths of ultra-high-T diamond-bearing UHP rocks and diamond (full symbols) crystallisation mechanism. Red field: possible melting region. Kokchetav PT path28 ...
Solubility prediction remains a critical challenge in drug development, synthetic route and chemical process design, extraction and crystallisation. Here we report a successful approach to solubility prediction in organic solvents and water using a combination of machine learning (ANN, SVM, RF, ExtraTree...