نمایش نتایج جستجو برای
کلمات کلیدی: ab initio
موارد یافت شده: 16
1 - Hydrogen storage on silicon, carbon, and silicon carbide nanotubes: A combined quantum mechanics and grand canonical Monte Carlo simulation study (چکیده)2 - Ab initio study of ion replacement in Spinach plastocyanin protein (چکیده)
3 - Vanadyl Binary Schiff Base Complexes Containing N2O2 Coordination Sphere: Synthesis, Ab Initio Calculations and Thermodynamic Properties (چکیده)
4 - Natural gas storage on silicon, carbon, and silicon carbide nanotubes: a combined quantum mechanics and grand canonical Monte Carlo simulation study (چکیده)
5 - The influence of hydrophobic amino acid side groups on the acidity of the aromatic imidazole ring of histidine: A theoretical study (چکیده)
6 - Influence of Hydrophobic amino acid side groups on the acidity of aromatic imidazole ring of Histidine: A theoretical study (چکیده)
7 - DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase (چکیده)
8 - Gas phase kinetics and mechanism of 2,2-dimethyl but-3-enal and 1-methyl-6-methylenecyclohexa-2,4-diene-1-carbaldehyde retro-cheletropic ene reaction (چکیده)
9 - Synthesis, X-Ray characterization and molecular structure of a novel supramolecular compound of antimony(III); Theoretical investigation on molecular and electronic properties based on the ab initio HF and various DFT methods (چکیده)
10 - Nanoscale ab-initio calculations of optical and electronic properties of LaCrO3 in cubic and rhombohedral phases (چکیده)
11 - Crystal Structure of and ab initio Calculations on [(C6H5)(CH3)CH-NH]P(O)(p-OC6H4CH3)2, Syntheses and Spectroscopic Characterization of N-Benzyl Phosphoramidic Acid (4-Methylphenyl)ester Derivatives (چکیده)
12 - A novel supramolecular compound of cadmium(II): Synthesis, characterization,crystal structure, ab initio HF, DFT calculations and solution study (چکیده)
13 - A New and Facile Procedure for Protection of Aldehydes and Ketones (چکیده)
14 - SAR comparative studies on pyrimido[4,5-b][1,4]benzothiazine derivatives as 15-lipoxygenase inhibitorsusing ab initio calculations, (چکیده)
15 - Effect of substitution on the intramolecular hydrogen bonding of 4-amino-3-penten-2-one: Ab initio, (چکیده)
16 - the effects of on structural and electronic properties of BaTiO3 ceramic (چکیده)
