Browsing by Author "201-0372560"
Now showing items 1-20 of 75
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(Elsevier, 2015)© 2015 Elsevier B.V.The inter- and intramolecular aurophilic [ClAuPH3]2, [S(AuPH3)2] and [AuPH3]42+ interactions were studied using ab initio post-Hartree-Fock and DFT methodologies. The post-Hartree-Fock methods provide ...
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(AMER CHEMICAL SOC, 2011-05-05)Bond order indexes are useful measures that connect quantum mechanical results with chemical understanding. One of these measures, the natural bond order index, based on the natural resonance theory procedure and part of ...
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(2004)The linear-chain polymer {TI[Au(C6Cl5) 2]}n, 1, reacts in the solid state and in solution with different volatile organic compounds such as tetrahydrofuran, acetone, tetrahydrothiophene, 2-fluoropyridine, acetonitrile, ...
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(1995)The variation of the charge capacity of a double‐layer 1T–TiS2 model system upon increasing intercalation with lithium is examined at a molecular level. The charge capacity is modeled through the global hardness index of ...
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(John Wiley & Sons, 1994-10-14)The variation of the charge capacity of a double-layer 1T-TiS2 model system upon increasing intercalation with Lithium is examined at a molecular level. The charge capacity is modeled through the global hardness index of ...
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(BENTHAM SCIENCE PUBL LTD, 2006-02)Free radicals may be reaction intermediates in biological systems in more situations than are presently recognized. However, progress in detecting such species by Electron Spin Resonance (ESR) has been relatively slow. ESR ...
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(2011)The interaction of bisperhalophenyl aurates [AuR2]- (R = C6F5, C6F3Cl2, and C6Cl5) with the closed-shell Ag+, Cu+, and Tl+ ions has been studied theoretically and compared with the experimentally known X-ray diffraction ...
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(Royal Society of Chemistry, 2016)Solar power is a strong alternative to the currently used fossil fuels in order to satisfy the world's energy needs. Among them, dye-sensitized solar cells (DSSC) represent a low-cost option. Efficient and cheap dyes are ...
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(Royal Soc Chemistry, 2016)The need of deeper insights regarding the inner working of catalysts represents a current challenge in the search of new ways to tune their activities towards new chemical transformations. Within this field, metallophtha ...
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(Elsevier, 2015)The inter- and intramolecular aurophilic [ClAuPH3]2, [S(AuPH3)2] and [AuPH3]4 2+ interactions were studied using ab initio post-Hartree–Fock and DFT methodologies. The post-Hartree–Fock methods provide results closer ...
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(PERGAMON-ELSEVIER SCIENCE LTD, 2008-11-01)Properties of inclusion complexes between morin (M) and beta-cyclodextrin (beta CD), 2-hydroxypropyl-beta-cyclodextrin (HP beta CD) and Heptakis (2,6-O-di methyl) beta-cycloclextrin (DM beta CD) such as aqueous solubility ...
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(2008)Properties of inclusion complexes between morin (M) and β-cyclodextrin (βCD), 2-hydroxypropyl-β-cyclodextrin (HPβCD) and Heptakis (2,6-O-di methyl) β-cyclodextrin (DMβCD) such as aqueous solubility and the association ...
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(JOHN WILEY, 2006-03-15)Hydrogen bonding and metallophilic attractions are studied in the model systems: [(AuNH3Cl)(2)], [(AuNH(CH3)(2)Cl)(2)], [{Au-2(mu-SH)(PH2O)(PH2OH}(2)], [(CuNH3Cl)(2)], and [{Cu(NH3)Cl}(4)] at the Hartree-Fock (HF) and ...
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(PERGAMON-ELSEVIER SCIENCE LTD, 2005-10)Cyclic voltammetry and electron spin resonance (ESR) techniques were used in the investigation of several potential antiprotozoal thiosemicarbazones nitrofurane derivatives. A self-protonation process involving the ...
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(PERGAMON-ELSEVIER SCIENCE LTD, 2003-01-01)The electron spin resonance (ESR) spectra of free radicals obtained by electrolytic or microsomal reduction of several potential antiprotozoal 1,2,5-oxadiazoles were characterized and analyzed. Ab initio molecular orbital ...
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(PERGAMON-ELSEVIER SCIENCE LTD, 2001-08)The ESR spectra of radicals obtained by electrolytic reduction of 4,4-dimethylanthracene- 1,9,10 (4H)-trione (1) and the regioisomeric quinones 8-acetyloxymethyl-4,4,5-trimethyl- (2), and 5-acetyloxy-methyl-4,4,8-trimeth ...
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(AMER CHEMICAL SOC, 2006-06-26)We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)(7)](3-) and Re(CN)(7)(4-) complexes. Both the ground and lowest excited states of each complex split by spin-orbit ...
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(ELSEVIER, 2006-04-28)We report scalar and four component relativistic density functional calculations on octacyanorhenate [Re(CN)(8)](2-) and [Re(CN)(8)](3-) complexes. The relativistic calculations predict that the molecular g-tensor of the ...
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(Elsevier B.V., 2017)© 2016 Elsevier B.V. The current work scrutinizes the chemical behavior of a set of promissory dyes, the Zn-porphyrins with N-annulated Perylene, WW3m-WW8m, within the most important steps in the solar cell: photoexcitation, ...
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(1994)Useful energy-density relationships, connected with the embedding of singly charged postive or negative atomic ions in polar solvents, are developed. The insertion of the atomic charged system into the polarizable host is ...
