Keywords: محاسبات مطالعه; Fair division; Indivisible items; Borda score; Computational study;
مقالات ISI محاسبات مطالعه (ترجمه نشده)
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Keywords: محاسبات مطالعه; Caffeine; Transition metal complexes; Computational study; Anticancer properties; Molecular docking;
Keywords: محاسبات مطالعه; Cationic surfactant; Surface activity; Corrosion inhibition; Computational study;
Keywords: محاسبات مطالعه; Antimicrobial activity; Anticancer studies; Coumarin-pyrimidine hybrids; Computational study; DNA cleavage studies;
Keywords: محاسبات مطالعه; Pelvis; Acetabular fracture; Posterior lag screw; Computational study;
Keywords: محاسبات مطالعه; Non-covalent functionalization; Phenyl-methyl-silica; Computational study; Lipase; Enzyme immobilization;
Keywords: محاسبات مطالعه; Facility location; Patronising behaviour; Competition; Global optimisation; Computational study;
Keywords: محاسبات مطالعه; Hydrolysis; Carbonyl sulphide; Composite methods; DFT; Computational study;
Keywords: محاسبات مطالعه; Azido compounds; Energetic plasticizers; Thermal analysis; Computational study;
Keywords: محاسبات مطالعه; Computational study; Armchair graphdiyne nanotube; Zigzag graphdiyne nanotube; Electrical transport properties
Keywords: محاسبات مطالعه; Robust optimization; Uncertainty set; Correlation; Computational study
Keywords: محاسبات مطالعه; Graph algorithms; Branch-decomposition; Planar graphs; Computational study;
Keywords: محاسبات مطالعه; Azo-azomethine; Enol–keto tautomer; Crystal structure; Spectroscopy; Computational study; Optical behavior
Keywords: محاسبات مطالعه; Nanotube; Sensor; Computational study; B3LYP;
Keywords: محاسبات مطالعه; DFT; Nanostructures; Catalyst; B3LYP; Computational study;
Aromatic hydrazones derived from nicotinic acid hydrazide as fluorimetric pH sensing molecules: Structural analysis by computational and spectroscopic methods in solid phase and in solution
Keywords: محاسبات مطالعه; 1D and 2D NMR; FT-IR; Raman; UV-Vis spectroscopy; Fluorescence; Computational study; Fluorimetric pH sensors;
Multiple dynamics of aroylhydrazone induced by mutual effect of solvent and light - spectroscopic and computational study
Keywords: محاسبات مطالعه; Aroylhydrazones; Tautomerism; cis-trans isomerism; Spectroscopic methods; Computational study;
Trifluoromethyl group containing C3 symmetric coumarin-triazole based fluorometric tripodal receptors for selective fluoride ion recognition: A theoretical and experimental approach
Keywords: محاسبات مطالعه; Tripodal receptor; C3 symmetric; Fluoride binding; Triazole; Click chemistry; CHâ¯anion interaction; Preorganised shape; Density functional theory; Computational study;
Synthesis, characterization, molecular modeling, antioxidant and microbial properties of some Titanium(IV) complexes of schiff bases
Keywords: محاسبات مطالعه; Schiff bases; Titanium(IV) complexes; Aroylhydrazine; Nicotinic acid hydrazide; Dibasic tridentate ligands; Computational study; Octahedral geometry; Anti-microbial and antioxidant properties;
Computational investigations of transâplatinum(II) oxime complexes used as anticancer drug
Keywords: محاسبات مطالعه; Pt(II) oxime complex; Computational study; Biological activity; Anti-cancer investigations;
Functionalized zinc(II) dithiocarbamate complexes: Synthesis, spectral and molecular structures of bis(N-cyclopropyl-N-4-methoxybenzyldithiocarbamato-S,Sâ²)zinc(II) and (2,2â²-bipyridine)bis(N-cyclopropyl-N-4-methoxybenzyldithiocarbamato-S,Sâ²)zinc(II)
Keywords: محاسبات مطالعه; Zinc complexes; Dithiocarbamate; X-ray diffraction; Computational study; HOMO-LUMO;
Surfactant modified glassy carbon electrode as an efficient sensing platform for the detection of Cd (ÓÓ) and Hg (ÓÓ)
Keywords: محاسبات مطالعه; Electrochemical sensor; Mercuric and cadmium ions; Electrochemical impedance spectroscopy; Chronocoulometry; Computational study;
gem-Disubstituent Effect in Rate Acceleration of Intramolecular Alkyne-Azide Cycloaddition Reaction
Keywords: محاسبات مطالعه; Alkyne-Azide cycloaddition; Computational study; DFT calculations; gem-disubstituent effect; Thorpe-Ingold effect; Metal free cycloaddition;
Novel supramolecular conjugated polyrotaxane as an acid-base controllable optical molecular switch
Keywords: محاسبات مطالعه; Mechanically interlocked rotaxane; Polyrotaxane; Phenanthroimidazole; Acid-base molecular switch; Computational study;
Evaluation and structure-activity relationship analysis of a new series of 4-imino-5H-pyrazolo[3,4-d]pyrimidin-5-amines as potential antibacterial agents
Keywords: محاسبات مطالعه; Pyrazolo[3,4-d]pyrimidine; Hydrazide; New efficient synthesis; Antibacterial activity; Computational study; Quantitative structure-activity relationship;
Synthesis, X-ray structure analysis, thermodynamic and electronic properties of 4-acetamido benzaldehyde using vibrational spectroscopy and DFT calculations
Keywords: محاسبات مطالعه; FT-Raman; FT-IR; Fukui function; 4ABA; XRD; Computational study;
Structural, spectral and theoretical aspects in the coordination of a triazine-based ligand toward lead(II) with a holodirected environment
Keywords: محاسبات مطالعه; Lead(II); Triazine; Dinuclear complex; Computational study; Coordination chemistry;
Synthesis and spectral studies on Cd(II) dithiocarbamate complexes and their use as precursors for CdS nanoparticles
Keywords: محاسبات مطالعه; Cadmium complex; Dithiocarbamate; Nanoparticles; X-ray diffraction; Computational study;
Linear Models and Computational Experiments for the Quadratic TSP
Keywords: محاسبات مطالعه; TSP; Angular Metric TSP; subtour elimination; computational study;
B36 borophene as an electronic sensor for formaldehyde: Quantum chemical analysis
Keywords: محاسبات مطالعه; Nanostructure; Sensor; Computational study; Formaldehyde; Borophene
The role of CuCl on the mechanism of dibenzo-p-dioxin formation from poly-chlorophenol precursors: A computational study
Keywords: محاسبات مطالعه; Inhibition of dioxin formation; CuCl; Condensation mechanism; Computational study;
DFT study on the sensitivity of open edge graphene toward CO2 gas
Keywords: محاسبات مطالعه; Graphene; Computational study; Sensor; Electronic properties
Carbon nanocone as an electronic sensor for HCl gas: Quantum chemical analysis
Keywords: محاسبات مطالعه; Nanocone; Sensor; Computational study; Hydrogen chloride;
Modified C.I. Pigment Red 170 with a core-shell structure: Preparation, characterization and computational study
Keywords: محاسبات مطالعه; C.I. Pigment Red 170; Modification; Core-shell structure; Silica fume; Characterization; Computational study;
A lattice dynamics study of ZK-4 microporous material under different temperature and pressure conditions
Keywords: محاسبات مطالعه; Zeolites; Framework type LTA; ZK-4; Phase transition; Computational study
Computational and experimental studies of 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol and its tautomers
Keywords: محاسبات مطالعه; Azo-Schiff base; Structure; Computational study; M062X method; Solvent effect; Chemical reactivity
Asymmetric Henry reaction of trifluoromethyl ketone and aldehyde using Cu(II)-complex: computational study offers the origin of enantioselectivity with varied size of catalysts
Keywords: محاسبات مطالعه; Chirality; Trifluoroketone; Computational study; Nitroaldol reaction;
Isomerism in platinum(II) complexes of asymmetrically 1,3-disubstituted thiourea dianion ligands
Keywords: محاسبات مطالعه; Thiourea ligands; Platinum complex; Isomerisation; Crystal structure; Computational study
Coordination behavior of dimethyl pyridine-2,6-dicarboxylate towards mercury(II), cadmium(II) and chromium(III) in the solid- and gaseous state supported by CSD studies
Keywords: محاسبات مطالعه; Mercury; Cadmium; Chromium; Coordination polymer; Computational study;
Preparation and application of molecularly imprinted polymer for isolation of chicoric acid from Chicorium intybus L. medicinal plant
Keywords: محاسبات مطالعه; Molecularly imprinted polymer; Computational study; Extraction; Phenolic acids; Chicoric acid
Branch-and-bound algorithm for the maximum triangle packing problem
Keywords: محاسبات مطالعه; Maximum triangle packing; Lower bounds; Upper bounds; Branch-and-bound algorithm; Computational study
Vibrational spectra (experimental and theoretical), molecular structure, natural bond orbital, HOMO–LUMO energy, Mulliken charge and thermodynamic analysis of N′-hydroxy-pyrimidine-2-carboximidamide by DFT approach
Keywords: محاسبات مطالعه; FT-IR; FT-Raman; NBO; HPCI; Computational study
1:1 and 2:1 cocrystallizations of alkoxy-substituted naphthalene derivatives with octafluoronaphthalene through arene–perfluoroarene interactions
Keywords: محاسبات مطالعه; Cocrystal; Computational study; Molecular recognitions
Synthesis, anti-HIV activity, integrase enzyme inhibition and molecular modeling of catechol, hydroquinone and quinol labdane analogs
Keywords: محاسبات مطالعه; MTT; 3-(4,5-dimethylthiazole-2-yl)-2,5-diphenyltetrazolium bromide; TI; therapeutic index; RT; room temperature; IBD; iodoso benzene diacetate; ACN; acetonitrile; IN CCD; integrase catalytic core domain; Labdane analogs; o-Quinol-catechol-hydroquinone
Manual material handling guidelines for the shoulder: Biomechanical support for the Liberty Mutual Tables as developed by Snook and Ciriello
Keywords: محاسبات مطالعه; Computational study; Shoulder; Shoulder muscle forces; Pushing; Ergonomics; Biomechanics; Human factors; Modelling; Simulation; Guidelines; Stress determination; Injury risk;
Computational and experimental study of chromium (VI) removal in direct contact membrane distillation
Keywords: محاسبات مطالعه; Chromium (VI) removal; Direct contact membrane distillation (DCMD); Computational study; Knudsen diffusion; Temperature polarization coefficient (TPC)
Amine substitution of quinazolinones leads to selective nanomolar AChE inhibitors with ‘inverted’ binding mode
Keywords: محاسبات مطالعه; Alzheimer’s disease; Cholinesterase inhibitors; Computational study; Heterocycles; Quinazolinones
Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study
Keywords: محاسبات مطالعه; Gas sensor; Graphene; DFT; Computational study
The prototropic tautomerism and substituent effect through strong electron-withdrawing group in (E)-5-(diethylamino)-2-[(3-nitrophenylimino)methyl]phenol
Keywords: محاسبات مطالعه; Schiff base; DFT; Computational study; Intramolecular proton transfer; FT-IR; UV–vis
Computational study of transverse Peltier coolers for low temperature applications
Keywords: محاسبات مطالعه; Thermoelectric; Peltier cooler; Transverse device; Computational study; Low temperature; Bismuth telluride