Search results for "solvate"
showing 10 items of 3606 documents
CCDC 973767: Experimental Crystal Structure Determination
2014
Related Article: Alexandre Abhervé, Juan Modesto Clemente-Juan, Miguel Clemente-León, Eugenio Coronado, Jaursup Boonmak, Sujittra Youngme|2014|New J.Chem.|38|2105|doi:10.1039/C3NJ01516E
CCDC 1049500: Experimental Crystal Structure Determination
2015
Related Article: Alina S. Dinca, Sergiu Shova, Adrian E. Ion, Catalin Maxim, Francesc Lloret, Miguel Julve, Marius Andruh|2015|Dalton Trans.|44|7148|doi:10.1039/C5DT00778J
Development of ultrasound-assisted digestion methods for the determination of toxic element concentrations in ash samples by ICP-OES
2011
The present thesis introduces several ultrasound-assisted digestion methods developed for the determination of toxic element concentrations in ash samples by inductively coupled plasma optical emission spectrometry (ICP-OES). Ultrasound-assisted digestion is a quite new technique used for sample pre-treatment purposes, especially in difficult sample matrixes. Elements determined are As, Ba, Co, Cr, Cu, Ni, Pb, Sb, Sr, V, and Zn. Most of the elements determined exist at a trace or ultra trace level in ashes and most are potential risks in the environment or human body even at low concentrations. Most of the selected elements can be determined directly by ICP-OES, but for the determination of…
Crystalline forms of selected agrochemical actives : design and synthesis of cocrystals
2012
The research described in this disseration covers the crystal form screening of two analogous agrochemical actives, thiophanate-methyl and thiophanate-ethyl, as well as the discovery of seven 4-hydroxybenzoic acid cocrystals of selected agrochemical actives. Polymorphs are crystal forms of a compound that have the same composition, but a different arrangement of molecules. Cocrystals are molecular crystals composed of two or more compounds, and refer mainly to crystals which contain compounds that are solids at standard conditions. Solvates are forms that have molecules of solvent in the crystal lattice and these include hydrates, in which the solvent is water. The crystal forms of organic …
CCDC 874635: Experimental Crystal Structure Determination
2013
Related Article: K.Mack, A.W.von Leupoldt, C.Forster, M.Ezhevskaya, D.Hinderberger, K.W.Klinkhammer, K.Heinze|2012|Inorg.Chem.|51|7851|doi:10.1021/ic300929g
CCDC 874634: Experimental Crystal Structure Determination
2013
Related Article: K.Mack, A.W.von Leupoldt, C.Forster, M.Ezhevskaya, D.Hinderberger, K.W.Klinkhammer, K.Heinze|2012|Inorg.Chem.|51|7851|doi:10.1021/ic300929g
Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening.
2015
In drug discovery the reliable prediction of binding free energies is of crucial importance. Methods that combine molecular mechanics force fields with continuum solvent models have become popular because of their high accuracy and relatively good computational efficiency. In this research we studied the performance of molecular mechanics generalized Born surface area (MM-GBSA), molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), and solvated interaction energy (SIE) both in their virtual screening efficiency and their ability to predict experimentally determined binding affinities for five different protein targets. The protein-ligand complexes were derived with two different app…
CCDC 1864766: Experimental Crystal Structure Determination
2018
Related Article: Jasmin Krause, Dimitris I. Alexandropoulos, Luca M. Carrella, Eva Rentschler, Theocharis C. Stamatatos|2018|Chem.Commun.|54|12499|doi:10.1039/C8CC07722C
CCDC 1869182: Experimental Crystal Structure Determination
2018
Related Article: Jasmin Krause, Dimitris I. Alexandropoulos, Luca M. Carrella, Eva Rentschler, Theocharis C. Stamatatos|2018|Chem.Commun.|54|12499|doi:10.1039/C8CC07722C
CCDC 1945945: Experimental Crystal Structure Determination
2019
Related Article: Suchithra Ashoka Sahadevan, Alexandre Abhervé, Noemi Monni, Pascale Auban-Senzier, Joan Cano, Francesc Lloret, Miguel Julve, Hengbo Cui, Reizo Kato, Enric Canadell, Maria Laura Mercuri, Narcis Avarvari|2019|Inorg.Chem.|58|15359|doi:10.1021/acs.inorgchem.9b02404