Keywords: محاسبات شیمی کوانتومی; Quantum chemistry calculations; Machine learning; Active ingredients; Mechanism; Aging;
مقالات ISI محاسبات شیمی کوانتومی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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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 شیمی کوانتومی; Ninhydrin; Superacid; NMR; Quantum chemistry calculations;
Keywords: محاسبات شیمی کوانتومی; Anthracite; Deformation; Structure defect; Macromolecular structure; Quantum chemistry calculations;
Keywords: محاسبات شیمی کوانتومی; Insecticides; Quantum chemistry calculations; Conformational features; Molecular electrostatic potential; Toxicological effect; Aphid; Myzus persicae; Acyrthosiphon pisum;
Keywords: محاسبات شیمی کوانتومی; Spirobifluorene; Second hyperpolarizability; Electronic spectra; Dispersion effect; Quantum chemistry calculations;
Keywords: محاسبات شیمی کوانتومی; Carboxylic acid ion exchangers; Computer modelling; Thermodynamics of water sorption; Hydration; Quantum chemistry calculations;
Keywords: محاسبات شیمی کوانتومی; Palladium catalysis; Monoarylation; Chemical and physical interactions; Quantum chemistry calculations
Hydration of ion exchangers: Thermodynamics and quantum chemistry calculations. IV. The state of ions and water molecules in alkali forms of sulfostyrene resins
Keywords: محاسبات شیمی کوانتومی; Computer modelling of ion exchangers; Thermodynamics of water sorption; Hydration; Quantum chemistry calculations; Sulfostyrene resins; Alkali metal ions;
Macleayine, a new alkaloid from Macleaya cordata
Keywords: محاسبات شیمی کوانتومی; Macleayine; A natural occurring alkaloid; Quantum chemistry calculations; ECD calculation; Plausible biogenetic pathway; Macleaya cordata;
Hydration of ion exchangers: thermodynamics and quantum chemistry calculations. II an improved variant of the predominant hydrates model
Keywords: محاسبات شیمی کوانتومی; Computer modelling of ion exchangers; Thermodynamics of water sorption; Hydration; Quantum chemistry calculations; Sulfonic acid resins;
Hydration of ion exchangers: Thermodynamics and quantum chemistry calculations. III. The state of the proton and water molecules in hydrogen form of sulfostyrene ion exchangers
Keywords: محاسبات شیمی کوانتومی; Sulfonic resins; Proton hydration; Computer modelling of ion exchangers; Thermodynamics of water sorption; Quantum chemistry calculations;
Characteristics of the structure and properties of low-temperature fractions recovered from the powder ultradispersed polytetrafluoroethylene by sublimation
Keywords: محاسبات شیمی کوانتومی; Low-molecular fluoropolymers; Molecular structure; Morphology; Phase composition of polymers; Quantum chemistry calculations;
Kinetics and quantum chemical study for cyclotrimerization of propanal catalyzed by Brönsted acidic ionic liquids
Keywords: محاسبات شیمی کوانتومی; Brönsted acidic ionic liquids; Cyclotrimerization; Kinetics study; Quantum chemistry calculations
Electronic properties of carbazole-fluorene-benzothiadiazole compounds revealed by time resolved spectroscopy and quantum chemistry calculations
Keywords: محاسبات شیمی کوانتومی; Carbazole-fluorene-benzothiadiazole compound; Time resolved spectroscopy; Quantum chemistry calculations;
Electronic structure and optical properties of some anthocyanins extracted from grapes
Keywords: محاسبات شیمی کوانتومی; Black grape extracts; Anthocyanins; Trichromatic analysis; Quantum chemistry calculations; Electronic structure; Organic compounds
New insights on the molecular features and electrophysiological properties of dinotefuran, imidacloprid and acetamiprid neonicotinoid insecticides
Keywords: محاسبات شیمی کوانتومی; Neonicotinoids; Nicotinic acetylcholine receptor; Quantum chemistry calculations; Conformational features; Hydrogen-bonding;
Theoretical investigations of the γ-gauche effect on the 13C chemical shifts produced by oxygen atoms at the γ position by quantum chemistry calculations
Keywords: محاسبات شیمی کوانتومی; γ-gauche effect; 13C chemical shifts; Quantum chemistry calculations; Conformation; Solid-state NMR
Syntheses, structures, photoluminescent and electrochemical properties of two ferrocenylthiocarboxylate-containing complexes
Keywords: محاسبات شیمی کوانتومی; Ferrocenylthiocarboxylate; Complexes; Photoluminescent properties; Electrochemical properties; Quantum chemistry calculations
A quantum modeling of the chemistry of LiH+ with He from ab initio calculations: Ionic reactions in He nanodroplets
Keywords: محاسبات شیمی کوانتومی; Helium droplets; Potential energy surfaces; Quantum chemistry calculations; Reactive minimum energy paths
Theoretical study of the experimental coordination behavior of N-(2-aminophenyl)-d-glycero-d-gulo-heptonamide to Hg(II) ion
Keywords: محاسبات شیمی کوانتومی; N-(2-Aminophenyl)-d-glycero-d-gulo-heptonamide; 2-(d-glycero-d-gulo-Hexahydroxyhexyl)-benzimidazole; Dehydration; Metal–carbohydrate interactions; Quantum chemistry calculations
Solvent effect and quantum chemical calculations of the electron energy levels for nitro derivatives of 2-(N-methylamino)-picolines
Keywords: محاسبات شیمی کوانتومی; Electronic absorption spectra; Quantum chemistry calculations; Solvent effects; Substituted picolines;