Advances in ab initio thermodynamic studies on metal/oxide interfaces
نویسندگان
چکیده
منابع مشابه
AB INITIO QUANTUM CHEMICAL STUDIES IN CTAB
Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components...
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Nowadays NMR spectroscopy becomes a powerful tool in chemistry because of the NMR chemical shifts. Hartree–Fock theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. Calculations have been performed at geo...
متن کاملab initio quantum chemical studies in ctab
quaternary ammonium compounds (qacs) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. qacs also cause cell death by protein denaturation . one of the qac is cetyl trimethyl ammonium bromide (ctab) that appears to rapture the cell membrane. the primary site of action of ctab has been suggested to be the lipid components...
متن کاملAb initio and DFT studies on tautomerism of 5-methyl cytosine in gaseous phase
Ab initio and DFT methods have been used to study the seven tautomeric forms of 5-methylcytosine molecule.The related tautomer in gas phase have been studied at HF/6-31G, HF/6-31G* and B3LYP/6-31G* levels oftheory. The structures,enthalpies,entropies,Gibbs free energies,relative tautomerization energies of tautomersand tautomeric equilibrium constants were compared and analyzed along with full ...
متن کاملStructure and isomeric studies of 1,3-diaryl-H-benzo[f]chromene, catalyst effect or thermodynamic stability? An ab initio study
Two possible isomers of some 1,3-diaryl-H-benzo[f]chromene have been studied using density functional theory. Structures of E1 and E2 isomers were optimized at the B3LYP and MP2 levels with different basis sets. The total electronic energies show that E2 isomer is about 3-5 kcal/mol more stable than E1 isomer and this energy difference is attributed to the planarity of heterocyclic ring and mor...
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ژورنال
عنوان ژورنال: physica status solidi (a)
سال: 2011
ISSN: 1862-6300
DOI: 10.1002/pssa.201000089