Keywords: محاسبات DFT; 2,4-diaminopyrimidine; 2,4-diaminopyrimidinium; Crystal structure; Hydrogen bonds; Crystal engineering; Vibrational spectroscopy; DFT calculations;
مقالات ISI محاسبات DFT (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: محاسبات DFT; Platinum; Ethylene hydrogenation; Model catalysis; Structure sensitivity; Clusters; DFT calculations;
Keywords: محاسبات DFT; Atom-solid interactions; Silicon; Bismuth; Indium; Scanning tunneling microscopy; DFT calculations;
Keywords: محاسبات DFT; Tricyclic bisguanidine; Vibrational spectra; Molecular structure; Force field; DFT calculations
Keywords: محاسبات DFT; Cu–Ceria interactions; Metal–support interface; Electronic Metal Support Interactions (EMSI); Operando techniques; DFT calculations; Inverse catalysts; Methanol synthesis; WGSR; PROX; N2O decomposition
Keywords: محاسبات DFT; DFT calculations; Rational catalyst design; Metal and nitrogen doped graphene; Non-precious-metal; Oxygen reduction reaction;
Keywords: محاسبات DFT; Cobalt phthalocyanines; Thin films; Film structure; DFT calculations; Chemiresistive sensors;
Keywords: محاسبات DFT; Nanogold; Au–O interactions; Relativistic effects; DFT calculations
Keywords: محاسبات DFT; Water gas shift; Ceria; Titania; Copper; Inverse catalyst; DFT calculations
Keywords: محاسبات DFT; DFT calculations; Intercalation; Montmorillonite; Adsorption; Interlayer expansion;
Keywords: محاسبات DFT; Nitro polycyclic aromatic hydrocarbons; Nitroazaphenanthrenes; DFT calculations; Dipole polarizability; Environmental pollutants; Mutagenic activity;
Keywords: محاسبات DFT; DFT calculations; Reaction mechanism; Substituted phenyltrimethylammonium cations;
Keywords: محاسبات DFT; Pyrazolobenzodiazonine; Pyrazolobenzodiazecine; Structural analysis; X-ray diffraction; DFT calculations; Dynamic NMR;
Keywords: محاسبات DFT; Butterfly-shaped; Organic synthesis; Thiophene; DFT calculations;
Keywords: محاسبات DFT; Host-guest complex; Urea receptor; Molecular cleft; Anion binding; DFT calculations;
Keywords: محاسبات DFT; Tetrahydrobenzothienopyrimidine derivatives; Crystal structures; DFT calculations; Hirshfeld surface; HOMA index;
Keywords: محاسبات DFT; Catalysis; Organozinc compounds; 1-Alkenes; Carbozincation; Tantalacyclopentanes; DFT calculations
Keywords: محاسبات DFT; Magnesium hydride; Dopants; Cobalt; Nichel; DFT calculations;
Keywords: محاسبات DFT; Azo dyes; Phenylazoindole dyes; Azo-hydrazone tautomers; Crystal structures; DFT calculations
Keywords: محاسبات DFT; Phthalocyanine; DFT calculations; Optical properties
Keywords: محاسبات DFT; ESICT; ESIPT; Salicylideneaniline derivatives; Stokes shift; X-ray diffraction; DFT calculations;
Keywords: محاسبات DFT; Hydroxy-substituted chalcones; DFT calculations; HOMO–LUMO; Vibrational spectra
Keywords: محاسبات DFT; Allyl carbanion; Organolithiums; Stereoselectivity; Heterocycles; DFT calculations;
Keywords: محاسبات DFT; Ionic liquids; Imidazolium; Raman; XANES; DFT calculations
Keywords: محاسبات DFT; Poly(lactic acid); Annealing; X-ray diffraction (XRD); Atomic force microscopy (AFM); DFT calculations
Keywords: محاسبات DFT; Molybdenum bronzes; Crystallographic structure; Magnetism; Mo8O36 units; DFT calculations;
Keywords: محاسبات DFT; Ru–H catalyst; Borylgermylsubstituted buta-1,3-dienes; Codimerization reaction; DFT calculations; Vinylboronates; Ethynylgermanes
Keywords: محاسبات DFT; THz spectra; Vibrational resonances; DFT calculations
Keywords: محاسبات DFT; Lactide; Oligolactide; Zinc compounds; Sn(Oct)2; ROP; DFT calculations
Keywords: محاسبات DFT; Photocatalysis; TiO2; Codoping; DFT calculations
Keywords: محاسبات DFT; Regioselectivity; DFT calculations; Cyclocondensation; Sulfones; Alterative synthesis
Keywords: محاسبات DFT; Amino acids; Proton affinity; Gas-phase acidity; Kinetic method; DFT calculations
Keywords: محاسبات DFT; Molecularly imprinted polymer; Molecular recognition; DFT calculations; Solid phase extraction; Olive oil; Deltamethrin
Keywords: محاسبات DFT; Sildenafil analogues; Pyrazolo[4,3-e][1,2,4]triazine; Sulfonamides; X-ray structure analysis; DFT calculations;
Keywords: محاسبات DFT; DFT calculations; Carbon steel; Electrochemical calculation; AFM; Acid inhibition;
Keywords: محاسبات DFT; Beryllium; Hydrogen storage; Ionicity of metal oxides; diffusion in solids; DFT calculations; ITER
Keywords: محاسبات DFT; PAH; Aromatic infrared bands; Interstellar molecules; DFT calculations; Astrochemistry;
Keywords: محاسبات DFT; Radical ions; Ion-molecule reactions; Sulfur radicals; 2-Thiouracil; Quadrupole ion traps; DFT calculations
Keywords: محاسبات DFT; 2-Imino-benzimidazoles; 1,3-Thiazolo[3,2-a]benzimidazolones; Lipid peroxidation inhibition; Antibacterial activity; DFT calculations
Keywords: محاسبات DFT; Hydrocarbon PEMs; Chemical stability; Degradation reaction mechanism; Fuel cell; DFT calculations;
Keywords: محاسبات DFT; 1D-NMR; 2D-NMR spectroscopy; Single crystal-XRD; DFT calculations; Antimicrobial activities
Keywords: محاسبات DFT; Silicene; Graphene; Phonon dispersions; Band structure; Optical properties; Dielectric response; Binding energy; DFT calculations; GW approximations;
Keywords: محاسبات DFT; (−)-cytisine; P,O-ligands; Allylic substitution; Dynamic NMR; DFT calculations
Keywords: محاسبات DFT; Computational chemistry; Reaction mechanisms; DFT calculations; Carbene; Nitrene; Coinage metals;
Keywords: محاسبات DFT; Glutathione; Infrared absorption spectra; Raman spectra; DFT calculations;
Keywords: محاسبات DFT; Amino acids; Proton affinity; Gas-phase acidity; Kinetic method; DFT calculations;
Keywords: محاسبات DFT; DFT calculations; Calmagite; Conformational analysis; Reactivity; Protonation and deprotonation; Fukui function
Keywords: محاسبات DFT; Pyrimidine oligoarylenes; Carbazole derivatives; Photophysical properties; Solvatochromism; DFT calculations; Dyes
Keywords: محاسبات DFT; Isothiazole derivatives; Vibrational spectra; Molecular structure; Force field; DFT calculations
Keywords: محاسبات DFT; Al pitting; DFT calculations; Chloride ions; Electronic interactions;