Keywords: Intergranular mechanical behavior; Blade groove; Crystal plasticity; Cohesive zone model; BCC; body-centered cubic; CE; cohesive element; CPCM; crystal plasticity constitutive model; CZM; cohesive zone model; GB; grain boundary; QUADSCR; quadratic nominal
مقالات ISI (ترجمه نشده)
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Keywords: CPCM; Capric acid; PEG600; Heptadecane; Kaolin; Thermal energy storage; Building; Thermal reliability; Thermal durability; Thermal conductivity;
Keywords: Bumetanide; FT-Raman; FT-infrared; DFT; CPCM; Solvent effect;
Keywords: Wine pigments; Anthocyanins; Quantum chemistry; Dispersive&RSH (TD)-DFT; Copigmentation; Molecular dynamics; AM1; Austin Model 1; ASC; Apparent Surface Charge; BSSE; Basis Set Superposition Error; CAM-B3LYP; Coulomb-Attenuated Method B3LYP; CC; Coupled Cl
Keywords: 2-Hydroxy-4-methyl-3-nitropyridine; Vibrational spectra; Solvent effect; DFT; CPCM; Hydrogen bonding
Theoretical study on the aminolysis of p-substituted phenyl acetates with dimeric ammonia in vacuo and acetonitrile
Keywords: Aminolysis; Phenyl acetate; Substituent effect; Solvent effect; CPCM;
Protonation equilibria of transition metal complexes: From model systems toward the Mn-complex in photosystem II
Keywords: COSMO; conductor-like screening model; COSMO-RS; conductor-like screening model for real solvents; CPCM; conductor-like polarizable continuum model; DBLOC; d-block localized orbital correction; DFT; density functional theory; EXAFS; extended X-ray absorpt
Ferrocene chromophores continue to inspire. Fine-tuning and switching of the second-order nonlinear optical response
Keywords: A; acceptor; Az+; azulenylium; BINOL; 1,1â²-bi-2-naphthol; BLA; bond length alternation; BODIPY; 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene; CNS; cyanostilbene; Cp; cyclopentadiene; CPCM; Cossi and Barone's conductor like polarisable continuum model; C
Intramolecular hydrogen bonding in N-salicylideneaniline: FT-IR spectrum and quantum chemical calculations
Keywords: N-salicylideneaniline (SAn); Intramolecular hydrogen bonding; Vibrational assignment; FT-IR spectra; DFT calculations; CPCM;
DFT analysis of P-nitrobenzotrifluoride – A combined study of experimental (FT-IR and FT-Raman) and theoretical calculations
Keywords: PNBTF; HOMO–LUMO; NMR; MEP; NLO; CPCM
Phytochemical profiling of Curcuma kwangsiensis rhizome extract, and identification of labdane diterpenoids as positive GABAA receptor modulators
Keywords: Curcuma kwangsiensis; Zingiberaceae; Xenopus oocyte assay; GABAA receptor modulation; HPLC-based activity profiling; Labdane diterpenoids; Electronic circular dichroism (ECD); GABA; gamma-aminobutyric acid; IGABA; GABA-induced chloride current; TCM; tradi
Preparation of composite shape-stabilized phase change materials for highway pavements
Keywords: Phase change material; CPCM; Highway construction; DSC; SEM; Microcapsule
Accurate pKa calculations for trimethylaminium ion with a variety of basis sets and methods combined with CPCM continuum solvation methods
Keywords: pKa; DFT; CPCM; Solvation energy; G2;
Ab initio studies on acidity and tautomeric equilibrium constants of some benzoxa-, benzothia-, benzoselena-zolinone derivatives
Keywords: HF; DFT; pKa; CPCM; Thermodynamic;
Basis set effects on the prediction accuracy of relative acidity constants of primary and secondary amines
Keywords: CPCM; Basis set; Micro-solvation; Acidity constant; Amines;
Conformational preferences of α,α-trehalose in gas phase and aqueous solution
Keywords: Trehalose; Conformational study; Gas phase; Aqueous solution; DFT; CPCM
A DFT study on the hydrolysis mechanism of the potential antitumor Ru(III) complex TzNAMI
Keywords: Ru(III) complex; TzNAMI; Hydrolysis; DFT; CPCM;
Electron affinity and redox potential of tetrafluoro-p-benzoquinone: A theoretical study
Keywords: G3(MP2)-RAD; Tetrafluoro-p-benzoquinone; CPCM; Reduction potential
Determination of the absolute redox potential of Rutin: Experimental and theoretical studies
Keywords: Rutin; Standard redox potential; Cyclic voltammetry; G3MP2; CPCM;
Application of Density Functional Theory for evaluation of standard two-electron reduction potentials in some quinone derivatives
Keywords: Two-electron reduction potential; Redox; Direct mechanism; Indirect mechanism; DPCM; CPCM;
Conformational preferences of 2-isopropylaminoethanol in aqueous solution using the CPCM continuum solvation model
Keywords: 2-Isopropylaminoethanol; Solvation Gibbs energy; CPCM; Conformational equilibrium; Monohydrates;
The effect of solvent on the stereoselectivity of reactions between hydroxyalkyl azides and ketones
Keywords: Diastereoselectivity; Schmidt reaction; Cation-Ï interactions; CPCM;