Keywords: شیمی کوانتومی; Anthracite coals; Deformation; Molecular structure; Quantum chemistry;
مقالات ISI شیمی 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: شیمی کوانتومی; Ionic liquids; Quantum chemistry; Ab initio molecular dynamics simulations; Dispersion interactions; Molecular dynamics simulations; CO2 absorption; Mixtures; Solvent Effects;
Keywords: شیمی کوانتومی; quantum chemistry; history; theoretical chemistryquímica cuántica; historia; química teórica
Keywords: شیمی کوانتومی; Telbivudine (LdT); Quantum chemistry; Thermal analysis; TG; DSC; TGA–FTIR
Keywords: شیمی کوانتومی; Task specific ionic liquids; Solubility; Anions; Quantum chemistry; First principles method; Molecular mechanics;
Keywords: شیمی کوانتومی; Glucose conversion; Water-catalyzed hydrolysis; Quantum chemistry; Glyceraldehyde; Supercritical water
Keywords: شیمی کوانتومی; Computational modeling; Quantum chemistry; Density functional theory
Keywords: شیمی کوانتومی; Triphenylamine; Crystal structures; Photophysical properties; Electrochemistry; Thermal stability; Quantum chemistry
Keywords: شیمی کوانتومی; Coal; Fourier transform infrared spectroscopy; Quantum chemistry; Functional groups; Molecular structural parameters;
Keywords: شیمی کوانتومی; Benzazole inhibitor; Weight loss; EIS; AFM; Contact angle; Quantum chemistry;
Keywords: شیمی کوانتومی; Cyclodextrins; Crystallography; Mass spectrometry; Quantum chemistry; APCI; Atmospheric-pressure chemical ionization (mass spectrometric method); CDs; Cyclodextrins; CIS; Configuration-interaction singles method (quantum chemical method); CP; Crystalline
Keywords: شیمی کوانتومی; Adsorption; Uranium; Saltrock oxides; Mass spectrometry; Quantum chemistry; APCI; Atmospheric-pressure chemical ionization; B3PW91; hybrid functional (quantum chemical method); DHB; 2,5-dihydroxybenzoic acid; DFT; Density functional theory (quantum chemic
Keywords: شیمی کوانتومی; Lennard–Jones parameters; Transport; Anisotropy; Intermolecular potential; Ab initio; Quantum chemistry
Keywords: شیمی کوانتومی; Sparse matrix; Parallel sparse matrix multiplication; Quantum chemistry;
Keywords: شیمی کوانتومی; Analysis; Lanthanide; Precipitation; Quantum chemistry; Redox reaction; Solid-water interface; Sorption; Speciation; Spectroscopy; Surface complexation
Keywords: شیمی کوانتومی; Quantum chemistry; Activation free energy; Reactivity; Ultimate carcinogen; DNA;
Keywords: شیمی کوانتومی; Bilin chromophores; Photoreceptor proteins; Fluorescent proteins; Excited states; Quantum chemistry;
Keywords: شیمی کوانتومی; Sodium formate; Cluster stability; Magic number; Entropy; Tandem mass spectrometry; Quantum chemistry;
Keywords: شیمی کوانتومی; Lanthanides; Actinides; Sorption; Minerals; Environmental chemistry; Mass spectrometry; Quantum chemistry; Aquatic systemsAns, actinides; APCI, atmospheric pressure chemical ionization (mass spectrometric method); BLYP, Becke–Lee–Yang–Parr (functional); B
Keywords: شیمی کوانتومی; Rare earth; Cerium; Divalent; Spinorbit; QMMM; Quantum chemistry
Keywords: شیمی کوانتومی; Quantum similarity; Molecular descriptor; Phase space; Quantum mechanics; Quantum chemistry
Keywords: شیمی کوانتومی; Diethyl sulfoxide; Ethyl methyl sulfoxide; Vapor pressure; Molecular dynamics; Quantum chemistry
Europium(III) complex with powerful antenna ligands: Interligand interaction
Keywords: شیمی کوانتومی; Luminescence; Antenna effect; Quantum chemistry; DFT; Interligand interaction;
Features of formation transition states of 1,3-dioxanes by Prins reaction in the pores of synthetic zeolites A and carbon nanotubes
Keywords: شیمی کوانتومی; Prins reaction; 1,3-Dioxane; Transition state; Zeolite; Carbon nanotubes; Quantum chemistry; Molecular dynamics;
Cation-Ï-complex of Ag(I) ion with 1H-indole-5-carboxylic acid - Structural analysis and energetics of the M-L bonds
Keywords: شیمی کوانتومی; 1H-Indole-5-carboxylic acid; Silver(I); Quantum chemistry; Crystallography; Cation-Ï-complex;
Ergo: An open-source program for linear-scaling electronic structure calculations
Keywords: شیمی کوانتومی; Electronic structure; Quantum chemistry; Hartree-Fock; Kohn-Sham density functional theory;
The thermal decomposition mechanism of irbesartan
Keywords: شیمی کوانتومی; Irbesartan (IBS); Thermal decomposition mechanism; TG-FTIR; HPLC; LC-MS; Quantum chemistry;
Thermal decomposition mechanism and kinetics of gemcitabine
Keywords: شیمی کوانتومی; Gemcitabine (GTB); Quantum chemistry; Thermal decomposition; Mechanism kinetics; TG-FTIR;
Magnesium replacement in formaldehyde: Theoretical rovibrational analysis of Xâ¼3B1 MgCH2
Keywords: شیمی کوانتومی; Alkaline Earth metal chemistry; Rovibrational spectroscopy; Quantum chemistry; Quartic force fields; Astrochemistry;
Exploration for the stabilities of CHN7 and CN7â: A theoretical study on the formation and dissociation mechanisms
Keywords: شیمی کوانتومی; Potential energy surface; Reaction mechanism; Nitrogen-rich compound; Quantum chemistry;
Quantum-chemical analysis of condensed monolayer phases of N-alkanoyl-substituted alanine at the air/water interface
Keywords: شیمی کوانتومی; Langmuir monolayer; Quantum chemistry; Semiempirical PM3 method; N-alkanoyl-substituted alanine; Thermodynamics; Fluorescence microscopy;
Chemical reaction-transport model of diethylzinc hydrolysis in a vertical MOCVD reactor
Keywords: شیمی کوانتومی; Quantum chemistry; ZnO-MOCVD reaction chamber; CFD; Chemical mechanism; Chemical reaction kinetics;
Massively parallel sparse matrix function calculations with NTPoly
Keywords: شیمی کوانتومی; Matrix functions; Quantum chemistry; Electronic structure; Networks; Sparse matrix; Linear algebra;
Prediction of Henry's law constant of CO2 in ionic liquids based on SEP and SÏ-profile molecular descriptors
Keywords: شیمی کوانتومی; Energy gases; Quantum chemistry; Ionic liquids; CO2; Extreme learning machine;
Predicting refractive index of ionic liquids based on the extreme learning machine (ELM) intelligence algorithm
Keywords: شیمی کوانتومی; Ionic liquids; Refractive index; Extreme learning machine; Quantum chemistry; Prediction;
Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model
Keywords: شیمی کوانتومی; Condensed-phase thermochemistry; Quantum chemistry; Harmonic solvation model; Rigid-body approximation; Trouton's rule;
Experimental and theoretical mass spectrometric quantification of diffusion parameters and 3D structural determination of ions of L-tryptophyl-l-tryptophan in electrospray ionization conditions in positive operation mode
Keywords: شیمی کوانتومی; Electrospray ionization; Diffusion; Thermodynamics; Quantum chemistry; L-tryptophyl-l-tryptophan;
Elementary SN2 reaction revisited. Effects of solvent and alkyl chain length on kinetics of halogen exchange in haloalkanes elucidated by Empirical Valence Bond simulation
Keywords: شیمی کوانتومی; SN2 reaction; Haloalkanes; Molecular simulation; Quantum chemistry; Multiscale modeling; Empirical Valence Bond;
Temas de quÃmica cuántica: análisis de su presentación en libros de texto de quÃmica general
Keywords: شیمی کوانتومی; QuÃmica cuántica; Libros de texto; Meta-disciplinas; Carreras cientÃfico tecnológicas; Quantum chemistry; Textbooks; Meta-disciplines; Scientific and technological careers;
Mechanism and selectivity of Xâ + CH3ONO2 (X = NCCH2, CH3C(O)CH2, and PhCH2) multichannel gas phase reactions
Keywords: شیمی کوانتومی; Energy profiles; Product branching ratios; SN2 and ECO2; RRKM; Quantum chemistry; Selectivity;
Performance of DFT, MP2, and composite ab initio methods for the prediction of enthalpies of formations of CHON compounds using isodesmic reactions
Keywords: شیمی کوانتومی; Enthalpy of formation; Quantum chemistry; Composite methods; Isodesmic reactions; Hydrazine;
On the spectroscopic constants, first electronic state, vibrational frequencies, and isomerization of hydroxymethylene (HCOH+)
Keywords: شیمی کوانتومی; Rovibrational spectroscopy; Quartic force fields; Adiabatic effects; Quantum chemistry; Astrochemistry; Radical cations;
Quantum chemical study of regular and irregular geometries of MgO nanoclusters: Effects on magnetizability, electronic properties and physical characteristics
Keywords: شیمی کوانتومی; Nanometals; Nanoclusters; Active surfaces; Magnesium oxide; Supramolecular chemistry; Quantum chemistry; Information processing unit materials; Electronic analysis;
Ab initio calculation and kinetic modeling study of diethyl ether ignition with application toward a skeletal mechanism for CI engine modeling
Keywords: شیمی کوانتومی; Diethyl ether; Quantum chemistry; Rate constant; Detailed model; Skeletal mechanism;
On the competition between weak OHâ¯F and CHâ¯F hydrogen bonds, in cooperation with CHâ¯O contacts, in the difluoromethane - tert-butyl alcohol cluster
Keywords: شیمی کوانتومی; Weak hydrogen bonds; Rotational spectroscopy; Quantum chemistry; DFT calculations; Non-covalent interactions;
Organosilver(I) and organozinc(II) catalysed synthesis of quaterphenyls - Experimental and theoretical treatment
Keywords: شیمی کوانتومی; Quaterphenyls; Organosilver(I) catalysis; Kinetics; Mass spectrometry; Quantum chemistry;
On the nature of the coordination bonding of metal-organics for ions with the d10 electronic configuration - Experimental and theoretical analyses
Keywords: شیمی کوانتومی; Transition metal-organics; Coordination bond; Quantum chemistry; Crystallography; Silver;
Molecular structures and intramolecular dynamics of pentahalides
Keywords: شیمی کوانتومی; Pentahalides; Fluxional molecules; Jahn-Teller effect; Pseudo-Jahn-Teller effect; gas electron diffraction; Spectroscopy; Quantum chemistry; Intramolecular dynamics; Structural instability;
Palladium acetate supported on amidoxime-functionalized magnetic cellulose: Synthesis, DFT study and application in Suzuki reaction
Keywords: شیمی کوانتومی; Biodegradable support; Bio-material; Magnetic composite; Suzuki cross-coupling reaction; Metal-ligand interactions; Quantum chemistry;
Synthesis and characterization of a series of novel metal complexes of N-heterocyclic azo-colorants derived from 4-azo-pyrazol-5-one
Keywords: شیمی کوانتومی; Heteroaryl azo dyes; Metal complexes; X-ray structural analysis; Spectroscopic characteristics; Quantum chemistry;