Keywords: تجزیه و تحلیل DFT; 2,5-diarylidene cyclohexanones; Anti-parasitic; T cruzi; Docking; DFT analysis;
مقالات ISI تجزیه و تحلیل DFT (ترجمه نشده)
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Keywords: تجزیه و تحلیل DFT; Crystal growth; X-ray diffraction; Birefringence; Third order nonlinear susceptibility; DFT analysis;
Isosteric heat of adsorption at zero coverage for AQSOA-Z01/Z02/Z05 zeolites and water systems
Keywords: تجزیه و تحلیل DFT; Adsorption; AQSOA zeolites; Isosteric heat; Pore width; DFT analysis;
Pyridazine-based heteroleptic copper(II) complexes as potent anticancer drugs by inducing apoptosis and S-phase arrest in breast cancer cell
Keywords: تجزیه و تحلیل DFT; DFT analysis; Docking studies; Anticancer activity; Apoptosis; Cell cycle arrest;
Crystallographic and spectroscopic studies as well as DFT quantum chemical calculations of hydrazo-bond conformation in 4,4â²-dimethyl-3,3â²,5,5â²-tetranitro-2,2-hydrazobipyridine
Keywords: تجزیه و تحلیل DFT; 4,4â²-dimethyl-3,3â²,5,5â²-tetranitro-2,2â²-hydrazobipyridine; Hydrazo group; X-ray diffraction; Vibrational spectra; DFT analysis;
Experimental and theoretical analysis of substituent effect on charge transfer complexes of iodine and some alkylbenzenes in n-hexane solution at 303 K
Keywords: تجزیه و تحلیل DFT; Alkylbenzenes-iodine; CT complexes; Ultrasonic; Spectral; DFT analysis;
Investigation of steric effect in the formation of hydrogen-bonded complexes of isomeric chlorophenols with N,N-dimethylaniline
Keywords: تجزیه و تحلیل DFT; Hydrogen bonded complexes; Steric effect; Ultrasonic; UV spectral methods; DFT analysis;
Bimetallic Au-Cu alloy nanoparticles on reduced graphene oxide support: Synthesis, catalytic activity and investigation of synergistic effect by DFT analysis
Keywords: تجزیه و تحلیل DFT; Bimetallic nanoparticles; Nitrophenol reduction; Azo dye; DFT analysis; Synergistic effect;
Formation and reductive ring opening reactions of indolyl bicyclic-isoxazolidines-II:7 access to novel natural product analogs
Keywords: تجزیه و تحلیل DFT; 1,3-Dipolar cycloaddition; Bicyclic-isoxazolidines; NO and CN bond cleavage; DFT analysis; Frontier molecular orbital control;
DFT analysis and spectral characteristics of Celecoxib a potent COX-2 inhibitor
Keywords: تجزیه و تحلیل DFT; Celecoxib; DFT analysis; Spectral and NBO studies; Thermodynamic properties;
Synthesis, spectral characterization and DFT analysis for the validation of 2, 6 diaryl -piperidin-4-ones as potential sunscreens and UV filters
Keywords: تجزیه و تحلیل DFT; 1-propionyl-piperidin-4-ones; NMR; Single crystal XRD; DFT analysis; UV filters
Application of spectroscopic methods for identification (FT-IR, Raman spectroscopy) and determination (UV, EPR) of quercetin-3-O-rutinoside. Experimental and DFT based approach
Keywords: تجزیه و تحلیل DFT; Rutin; UV; FT-IR; Raman; EPR; DFT analysis
Effect of annealing on the structural and optical properties of laser ablated nanostructured barium tungstate thin films
Keywords: تجزیه و تحلیل DFT; Barium tungstate; Pulsed laser deposition; Quantum confinement; DFT analysis; HOMO–LUMO; Micro-Raman spectra
An investigation of ethylene rotational barriers for 5-coordinate d8 metal bis-ethylene complexes
Keywords: تجزیه و تحلیل DFT; Iridium organometallics; Pincer complex; Ethylene complex; Phosphine coordination; DFT analysis;
Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (1Â 0Â 0) surfaces
Keywords: تجزیه و تحلیل DFT; Multisite lattice-gas models; CO oxidation; DFT analysis; KMC simulation; Heterogeneous multiscale modeling;
FT-IR and FT-Raman investigation, computed vibrational intensity analysis and computed vibrational frequency analysis on m-Xylol using ab-initio HF and DFT calculations
Keywords: تجزیه و تحلیل DFT; m-Xylol; FT-IR; FT-Raman; Vibrational frequencies; Hartree-fock; Substituted benzenes; DFT analysis
Experimental and computational investigation of the unexpected formation of β-substituted polyoxygenated furans from conveniently functionalized carbohydrates
Keywords: تجزیه و تحلیل DFT; Sugar alkylidenecarbenes; α-Cyanomesylates; 1,5C-H bond insertions; β-Susbtituted furans; DFT analysis;
Electronic structure and vibrational frequencies in dehydroacetic acid (DHA) transition-metal complexes: A DFT study
Keywords: تجزیه و تحلیل DFT; Dehydroacetic acid; DFT analysis; Coordination chemistry; Transition-metal; Vibrational frequencies; Electronic spectra;
An unexpected isomerization of 1,3-benzothiazine and isoquinoline-condensed β-lactams
Keywords: تجزیه و تحلیل DFT; Sulfur nitrogen heterocycles; Isoquinoline; Staudinger reaction; Cis-trans-β-lactams; NMR spectroscopy; DFT analysis;
The influence of window sidelobes on DFT-based multifrequency signal measurement
Keywords: تجزیه و تحلیل DFT; Spectral window; Window sidelobes; Multifrequency signals; DFT analysis; RMS value estimation
Design, synthesis and conformational analysis of turn inducer cyclopropane scaffolds: microwave assisted amidation of unactivated esters on catalytic solid support to obtain γ-turn mimic scaffolds
Keywords: تجزیه و تحلیل DFT; β-Aroylacrylates; Sulfur ylide; Cyclopropane; Amidation; Microwave irradiation; Constrained scaffolds; DFT analysis; γ-Turn mimics;
The synthesis of polyoxygenated, enantiomerically pure cyclopentane derivatives on route to neplanocin A stereoisomers via alkylidenecarbene species prepared from sugar templates
Keywords: تجزیه و تحلیل DFT; Alkylidenecarbenes; α-Cyanomesylates; 1,5 C–H bond insertion reactions; Polyhydroxylated cyclopentanes; Neplanocin A stereoisomers; DFT analysis
Characterization of pore structure of carbon molecular sieves using DFT analysis of Ar and H2 adsorption data
Keywords: تجزیه و تحلیل DFT; Carbon molecular sieves; Pore size distribution; DFT analysis; Hydrogen adsorption; Microporosity
A DFT study of the Diels-Alder reaction between methyl acrolein derivatives and cyclopentadiene. Understanding the effects of Lewis acids catalysts based on sulfur containing boron heterocycles
Keywords: تجزیه و تحلیل DFT; Diels-Alder reactions; Lewis acid catalysts; Molecular mechanisms; Electrophilicity index; DFT analysis;