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کلمات کلیدی: Density Functional Theory
موارد یافت شده: 28
1 - Conformational analysis, tautomerization, IR, Raman, and NMR studies of ethyl benzoylacetate (چکیده)2 - The influence of hydrophobic amino acid side groups on the acidity of the aromatic imidazole ring of histidine: A theoretical study (چکیده)
3 - Bulk and Surface Properties of Formate Esters by the Application of SAFT-VR and Molecular Dynamics Simulation (چکیده)
4 - Density functional efficiency in calculation of vibrational spectra of carbonyl compounds (چکیده)
5 - Conformations and Intramolecular hydrogen bonding in 3-Bromodibenzoylmethane (چکیده)
6 - First principle study of Lithium impurity effect on energy gap of trans-polyacetylene chain (چکیده)
7 - Synthesis, experimental and theoretical characterization of Cu(II) complex of 2-chloropyrimidine (چکیده)
8 - The effect of magnetic impurity on the electronical and optical properties of corundum (چکیده)
9 - The First Principle Studies Of Band Structure Calculations Of MgAl2O4 and 2H-SiC UsingPseudopotential Approaches (چکیده)
10 - First principles studies of band structure calculations of 6H-SiC and 4C-SiC using pseudopotential approches (چکیده)
11 - Structure and vibrational assignment of bis(4-amino-3-penten-2-onato)nickel(II). A density functional theoretical study (چکیده)
12 - اثر استخلاف گروه فنیل در موقعیت β بر قدرت پیوند هیدروژنی درون مولکولی β دی کتون ها به کمک نظریه تابعی چگال (DFT) (چکیده)
13 - Conformational stability, molecular structure, intramolecular hydrogen bonding, and vibrational spectra of 5,5-dimethylhexane-2,4-dione (چکیده)
14 - Molecular structure and vibrational assignments of bis(4-aminopent-3-en-2-onato)copper(II): A detailed density functional theoretical study (چکیده)
15 - A density functional theory investigation of the bromide oxidation mechanism by a vanadium bromoperoxidase model complex (چکیده)
16 - ELECTRONIC AND THERMOELECTRIC PROPERTIES OF PURE AND ALLOYS In2O3 TRANSPARENT CONDUCTORS (چکیده)
17 - Structure, intramolecular hydrogen bonding, and vibrational spectraof 2,2,6,6-tetramethyl-3,5-heptanedione (چکیده)
18 - Band structure of tetragonal BaTiO3 (چکیده)
19 - O-H Bond Cleavage Step of the Wacker Process: A DFT Study (چکیده)
20 - Nanoscale ab-initio calculations of optical and electronic properties of LaCrO3 in cubic and rhombohedral phases (چکیده)
21 - Theoretical Studies of the Effect of Ti, Zr and Hf Substitutions on the Electronic Properties of Alpha-Alumina (چکیده)
22 - Conformational analysis, tautomerization, IR, Raman, and NMR studies of 3-phenylazo-2,4-pentanedione (چکیده)
23 - Vibrational Assignment of Trifluorobenzoylacetone (چکیده)
24 - Structure and vibrational assignment of the enol form 1-chloro-1,1-difluoro-pentane-2,4-dione (چکیده)
25 - Vibrational assignment and structure of benzoylacetone: A density functional theoretical study (چکیده)
26 - Structure and vibrational assignment of the enol form of 1,1,1-trifluoro-2,4-pentanedione (چکیده)
27 - Molecular structure and vibrational assignment of dimethyl oxaloacetate (چکیده)
28 - structure and vibrational spectra of the enol form of hexafluoro- acetylacetone. a density functiona (چکیده)
