نمایش نتایج جستجو برای
کلمات کلیدی: Ab initio
موارد یافت شده: 28
1 - پیش بینی و تایید in silico ریز RNA ها در بافت های مختلف گوسفند با منشا کروموزوم 20 (چکیده)2 - Structural View of Hydrophobic Ionic Liquid on Graphene: Comparing Static and Ab Initio Computer Simulations (چکیده)
3 - Structural, stability and electronic properties of C15-AB (A = Ti, Zr; B = Cr) intermetallic compounds and their hydrides: An ab initio study (چکیده)
4 - Hydrogen storage on silicon, carbon, and silicon carbide nanotubes: A combined quantum mechanics and grand canonical Monte Carlo simulation study (چکیده)
5 - Ab initio study of ion replacement in Spinach plastocyanin protein (چکیده)
6 - First-principles calculations of the Young’s modulus of double wall boron-nitride nanotubes (چکیده)
7 - Vanadyl Binary Schiff Base Complexes Containing N2O2 Coordination Sphere: Synthesis, Ab Initio Calculations and Thermodynamic Properties (چکیده)
8 - Natural gas storage on silicon, carbon, and silicon carbide nanotubes: a combined quantum mechanics and grand canonical Monte Carlo simulation study (چکیده)
9 - Synthesis and characterization of some new Schiff base complexes of group 13 elements, ab initio studies, cytotoxicity and reaction with hydrogen peroxide (چکیده)
10 - The influence of hydrophobic amino acid side groups on the acidity of the aromatic imidazole ring of histidine: A theoretical study (چکیده)
11 - Hydrophobicity and hydrophilicity in ionic liquids: car-parrinello and classical molecular dynamics simulation (چکیده)
12 - Synthesis, ab initio Calculations, Thermal, Thermodynamic and Antioxidant Properties of Some Oxovanadium(IV) Complexes Containing N2O2 Set of Donor Atoms (چکیده)
13 - Synthesis, Characterization, Ab initio Calculations, Thermal Behavior and Thermodynamics of Some Oxovanadium(IV) Complexes Involving O,O- and N,N-Donor Moieties (چکیده)
14 - Influence of Hydrophobic amino acid side groups on the acidity of aromatic imidazole ring of Histidine: A theoretical study (چکیده)
15 - DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase (چکیده)
16 - Ab initio Calculations on Allyl sulfide Eimination Reaction (چکیده)
17 - 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)
18 - Piperazinediium, Zr(IV) and Ce(IV) pyridine-2,6-dicarboxylates: Syntheses, characterizations, crystal structures, ab initio HF, DFT calculations and solution studies (چکیده)
19 - 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)
20 - Synthesis of New β,β -Diketodithioethers via Swern Oxidation and Study of Their Hydrazone Formation Rate (چکیده)
21 - Nanoscale ab-initio calculations of optical and electronic properties of LaCrO3 in cubic and rhombohedral phases (چکیده)
22 - 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)
23 - First principles Study of the effect of Orbital- Dependent Exchange Correlation Potential on the Electronic and Optical Properties of Pb(Zr1-x Tix) O3 (چکیده)
24 - A novel supramolecular compound of cadmium(II): Synthesis, characterization,crystal structure, ab initio HF, DFT calculations and solution study (چکیده)
25 - A New and Facile Procedure for Protection of Aldehydes and Ketones (چکیده)
26 - SAR comparative studies on pyrimido[4,5-b][1,4]benzothiazine derivatives as 15-lipoxygenase inhibitorsusing ab initio calculations, (چکیده)
27 - Effect of substitution on the intramolecular hydrogen bonding of 4-amino-3-penten-2-one: Ab initio, (چکیده)
28 - the effects of on structural and electronic properties of BaTiO3 ceramic (چکیده)
