Keywords: محاسبه کوانتومی; Scale inhibition; ATMP; Molecular dynamics simulation; Quantum calculation;
مقالات ISI محاسبه کوانتومی (ترجمه نشده)
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در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: محاسبه کوانتومی; Thermochronology; (U-Th)/He; Vacancy; Damage; Diffusion; Quantum calculation; ERDA; TEM; Apatite
EGCG inhibits the oligomerization of amyloid beta (16-22) hexamer: Theoretical studies
Keywords: محاسبه کوانتومی; EGCG; Replica exchange molecular dynamics; Amyloid beta oligomer; Free energy perturbation; Ï-stacking; Quantum calculation;
Multiple receptor conformers based molecular docking study of fluorine enhanced ethionamide with mycobacterium enoyl ACP reductase (InhA)
Keywords: محاسبه کوانتومی; Molecular docking; Molecular dynamics; Drug design; Ensemble-based docking; Quantum calculation; Enoyl ACP reductase (InhA);
Theoretical study on gas decomposition mechanism of SF6 by quantum chemical calculation
Keywords: محاسبه کوانتومی; Sulfur hexafluoride; Sulfur dioxide; Hydrogen fluoride; Quantum calculation; Decomposition mechanism;
Experimental and theoretical studies on the influence of ionic liquids as additives on ammonia-based CO2 capture
Keywords: محاسبه کوانتومی; Ammonia-based CO2 capture; Additives; Quantum calculation; AIM analysis;
Gas-phase structures and proton affinities of N-terminal proline containing b2+ ions from protonated model peptides
Keywords: محاسبه کوانتومی; Proline; Proton affinity; b2+ ions; Diketopiperazine; Oxazolone; Quantum calculation;
Efficient synthesis of dibenzopyran building block and its application in organic photovoltaics
Keywords: محاسبه کوانتومی; Dibenzopyran; Conjugated polymers; Organic photovoltaics; Quantum calculation; Benzothiadiazole; Uv–vis behavior
Quantum chemical calculations, synthesis and corrosion inhibition efficiency of ethoxylated-[2-(2-{2-[2-(2-benzenesulfonylamino-ethylamino)-ethylamino]-ethylamino}-ethylamino)-ethyl]-4-alkyl-benzenesulfonamide on API X65 steel surface under H2S environmen
Keywords: محاسبه کوانتومی; Corrosion inhibition; Carbon steel; Nonionic surfactants; H2S environment; EIS; Polarization; SEM; Quantum calculation;
Synthesis, biological, anti-inflammatory activities and quantum chemical calculation of some [4-(2, 4, 6-trimethylphenyl)-1(2H)-oxo-phthalazin-2yl] acetic acid hydrazide derivatives
Keywords: محاسبه کوانتومی; Synthesis; Phthalazine; Quantum calculation; Carbohydrazide; Biological; Anti-inflammatory activities;
First principle quantum calculation of the hydroxylation of 2-member ring defect on the amorphous silica surfaces
Keywords: محاسبه کوانتومی; Hydroxylation; Amorphous silica surface; Quantum calculation; Molecular dynamics
Biomimetic asymmetric aldol reactions catalyzed by proline derivatives attached to β-cyclodextrin in water
Keywords: محاسبه کوانتومی; β-Cyclodextrin; Proline derivative; Asymmetric aldol reaction; Quantum calculation;
A novel difunctional acylhydrazone with isoxazole and furan heterocycles: Syntheses, structure, spectroscopic properties, antibacterial activities and theoretical studies of (E)-N′-(furan-2-ylmethylene)-5-methylisoxazole-4-carbohydrazide
Keywords: محاسبه کوانتومی; ILCT; Fluorescence property; Antibacterial activity; Quantum calculation
Amino alcohol-modified β-cyclodextrin inducing biomimetic asymmetric oxidation of thioanisole in water
Keywords: محاسبه کوانتومی; β-Cyclodextrin; Modification; Oxidation; Enantioselectivity; Quantum calculation
Synthesis, crystal structure, spectroscopic properties, antibacterial activity and theoretical studies of a novel difunctional acylhydrazone
Keywords: محاسبه کوانتومی; ILCT; Fluorescence property; Antibacterial activity; Quantum calculation
Calculation of permeabilities and numerical simulation of separations for volatile organic compound vapor through triethylene glycol derivative liquid membranes
Keywords: محاسبه کوانتومی; Vapor permeability; Triethylene glycol liquid membrane; Solution–diffusion theory; Quantum calculation
The kernel energy method: Construction of 3- and 4-tuple kernels from a list of double kernel interactions
Keywords: محاسبه کوانتومی; Quantum calculation; KEM; Biological molecules; Interaction energies; Insulin;
Quantum calculations on water in the KcsA channel cavity with permeant and non-permeant ions
Keywords: محاسبه کوانتومی; Ion channel; Selectivity; Solvation; Quantum calculation
1H NMR titration and quantum calculation for the inclusion complexes of cis-cyclooctene, cis, cis-1, 3-cyclooctadiene and cis, cis-1, 5-cyclooctadiene with β-cyclodextrin
Keywords: محاسبه کوانتومی; β-Cyclodextrin; Cyclooctene; Cyclooctadiene; 1H NMR spectroscopy; Quantum calculation;
Investigation on the interactions between pirarubicin and phospholipids
Keywords: محاسبه کوانتومی; Pirarubicin; Differential scanning calorimetry (DSC); Fourier transform infrared (FTIR) spectroscopy; Quantum calculation; Distearoylphosphatidylcholine (DSPC); Distearoylphosphatidylglycerol (DSPG);
Structure and stability of thioureate anions with water, DFT calculations
Keywords: محاسبه کوانتومی; Thioureate anion; Water clusters; DFT; Quantum calculation;
1-D Polymeric divalent metal m-ferrocenylbenzoates: Structures, NLO and electrochemical properties
Keywords: محاسبه کوانتومی; Ferrocene; Electrochemistry; Nonlinear optical properties; Quantum calculation