Keywords: سفارش اوراق قرضه; Bond order; Steric Potential; Zero Steric Potential; Chemical bond; NBO method; Laplacian method;
مقالات ISI سفارش اوراق قرضه (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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Keywords: سفارش اوراق قرضه; Bond order; Bond length; Bond angle; Electron density topology; Thermal decomposition of copper and silver oxalates
Keywords: سفارش اوراق قرضه; Molecular descriptors; Fenton oxidation; Coagulation; Bond order; Fukui indices
Keywords: سفارش اوراق قرضه; Hydrated halide; Bond order; Temperature effect; Basin-hopping;
Keywords: سفارش اوراق قرضه; Molecular conductors; Domain averaged Fermi hole; Aromaticity; Bond order;
Keywords: سفارش اوراق قرضه; Bond order; Covalency index; Ground-state projection; Excited-state; Multi-determinant state function; Natural orbital;
Comment on “A convenient method for preparation of 2-amino-4,6-diphenylnicotinonitrile using HBF4 as an efficient catalyst via an anomeric based oxidation: A joint experimental and theoretical study” [J. Mol. Struct. 1137 (2017) 674-680]
Keywords: سفارش اوراق قرضه; Enantiomers; Bond order; Hyperconjugation interactions; Electron delocalization; Electron transfer;
Synthesis, structure and DFT study of asymmetrical NHC complexes of cymantrene derivatives and their application in the dehydrogenative dimerization reaction of thiols
Keywords: سفارش اوراق قرضه; N-heterocyclic carbene; Cymantrene derivatives; DFT; Steric parameters; Bond order;
Electronic, bond order, linear optical properties of series of alkalimetal P-O-P linkage borophosphates
Keywords: سفارش اوراق قرضه; Borophosphates; DFT; Bond order; Population analysis; Electronic structure; Optical properties;
A DFT study of the structural, electronic and optical properties of transition metal doped fluorite oxides: Ce0.75M0.25O2Ce0.75M0.25O2 (M=Fe, Co, Ni)
Keywords: سفارش اوراق قرضه; Bond order; Fe (or Co, Ni) dope CeO2; Optical properties; Dielectric function
A DFT investigation on the electronic properties of octahaloditechnetate anions: Correlation between charge and bond strength
Keywords: سفارش اوراق قرضه; Octahalodimetalate anions; Multiple metal-metal bonds; Bond order; Bond length; DFT calculations; NBO analyses;
Bonding properties of selenium-carbon complexes: Computational modeling of H3CSeH, H2CSe, HOCSeH, H2CSeO, SeC and HCSeOH
Keywords: سفارش اوراق قرضه; Selenium; Selenium-carbon bonding; Ab initio; CCSD(T); MP2; Bond order;
Density functional theory and Ab initio studies of vibrational spectroscopic (FT-IR, FT-Raman and UV) first order hyperpolarizabilities, NBO, HOMO–LUMO and TD-DFT analysis of the 1,2-Dihydropyrazolo (4,3-E) Pyrimidin-4-one
Keywords: سفارش اوراق قرضه; Vibrational analysis; Ab initio; MEP; UV; Bond order; TD-DFT
Catalytic oxidative desulfurization mechanism in Lewis–Brønsted complex acid
Keywords: سفارش اوراق قرضه; Complex acid; Thiophenic sulfur; Unsaturated bond oxidation; Bond order
Molecular structural, non-linear optical, second order perturbation and Fukui studies of Indole-3-Aldehyde using density functional calculations
Keywords: سفارش اوراق قرضه; FT-IR; DFT; Vibrational analysis; Fukui function; Bond order; ONIOM
Quantum mechanical, spectroscopic studies (FT-IR, FT-Raman, NMR, UV) and normal coordinates analysis on 3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N′-sulfamoylpropanimidamide
Keywords: سفارش اوراق قرضه; DFT; Vibrational analysis; NCA; PES; Bond order; Hyperpolarizability
A QTAIM analysis of Cl,O bonds
Keywords: سفارش اوراق قرضه; Bond order; Atoms-in-molecules; Laplacian; Multiple bonds; CCSD(T);
The use of the structural correlation method for the estimation of the quality of ab initio and DFT predictions of geometry parameters of related compounds in the gas phase and in solutions. An example of (O-Si)chelates with ClSiC3O coordination center
Keywords: سفارش اوراق قرضه; Pentacoordinated silicon compounds; Structural correlation; Bond order; Reaction path; Quantum chemical calculation;
A molecular orbital explanation of bond distance variation caused by hydrogen bond formation
Keywords: سفارش اوراق قرضه; Bond distance; Bond order; Hydrogen bond; Electrostatic potential; Molecular orbital;
Theoretical investigation of sulfur and halogen-substituted carbocations
Keywords: سفارش اوراق قرضه; Carbocation; Sulfur; Fluorine; Chlorine; G2; Hydride exchange; Resonance; NBO; NRT; Bond order;
Molecular orbital study of bond-valence sum rule for hydrogen bond systems using Lewis-electron pair theory
Keywords: سفارش اوراق قرضه; Bond valence; Hydrogen bond; Molecular orbital; Bond order; Lewis-electron pair;