effects of temperature and percentage of organic modifier were studied on retention and selectivity in rp-hplc using solvation parameter model. the system constants were determined by multiple linear regression analysis from experimental values in the retention factor for a group of different solutes with known descriptors by computer using the program spss/pc. the experimental results showed t...

the b3lyp/6-31++g** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, c20 (cage), c20 (bowl), c19si (bowl, penta), c19si (bowl, hexa). the h2 molecule is set as adsorbed in the distance of 3å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

M frameworks (MOFs) represent a new class of porous crystals, which has attracted physicists and material scientists worldwide due to their extraordinary physicochemical and mechanical properties and potential applications in energy and biomedicine fields. Recent discovery of structural transformations between large-pore (lp) and narrow-pore (np) conformations in MOFs of MIL-53 type and others ...

The family of M-MOF-74, with M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, V, and Zn, provides opportunities for numerous energy related gas separation applications. The pore structure of M-MOF-74 exhibits a high internal surface area and an exceptionally large adsorption capacity. The chemical environment of the adsorbate molecule in M-MOF-74 can be tuned by exchanging the metal ion incorporated in the ...

We have computed the energies of adsorption of molecular hydrogen on a number of molecular linkers in metal–organic framework solid materials using density functional theory (DFT) and ab initio molecular orbital methods. We fi nd that the hybrid B3LYP (Becke three-parameter Lee–Yang–Parr) DFT method gives a qualitatively incorrect prediction of the hydrogen binding with benzenoid molecular link...

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

Effects of temperature and percentage of organic modifier were studied on retention and selectivity in RP-HPLC using solvation parameter model. The system constants were determined by multiple linear regression analysis from experimental values in the retention factor for a group of different solutes with known descriptors by computer using the program SPSS/PC. The experimental results showed t...

OF NAKHLITE MIL 03346: RECORDS OF CRUSTAL PROCESSES ON MARS M. Anand, R. Burgess, V. Fernandes and M.M. Grady Centre for Earth, Planetary, Space and Astronomical Research (CEPSAR), The Open University, Milton Keynes, UK. E-mail: [email protected] Department of Mineralogy, The Natural History Museum, London, UK. Department of Earth Sciences, University of Manchester, Manchester, UK. 4 Instituto...