Keywords: مدل حل مسئله; Benzodiazepine; pKa; Thermodynamic cycle; Solvation model; Cavity model;
مقالات ISI مدل حل مسئله (ترجمه نشده)
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Keywords: مدل حل مسئله; Computational catalysis; Aqueous phase catalysis; Solvation model; Molecular dynamics; Heterogeneous catalysis; Quantum mechanics;
Keywords: مدل حل مسئله; Octanol-air partition coefficients; Quantitative structure–activity relationship; Group contribution model; Solvation model; Application domain; Prediction method
Keywords: مدل حل مسئله; Fluorinated compounds; Solvation model; Gas phase; Acidity; Basicity; pKa;
Conformational polymorphs of a novel TCNQ derivative carrying an acetylene group
Keywords: مدل حل مسئله; X-ray crystal structure; Polymorph; TCNQ; DFT calculation; Solvation model;
Computational electrochemistry of a novel ferrocene derivative
Keywords: مدل حل مسئله; Ferrocene derivative; Redox potential; DFT; Solvation model; Cavity model;
Solvation-based modeling vapor pressures of (solvent + salt) systems with the application of Cox equation
Keywords: مدل حل مسئله; Vapor pressure; Salt effect; Modeling; Solvation model; Statistical analysis
Theoretical calculation of pKa values of the Nortryptiline and Amitryptiline drugs in aqueous and non-aqueous solvents
Keywords: مدل حل مسئله; Cavity model; Solvation model; DFT method; pKa; Nortryptiline; Amitryptiline;
Toward the accurate calculation of pKa values in water and acetonitrile
Keywords: مدل حل مسئله; pKa value; Solvation model; Acidity;
Solvation-based vapour pressure model for (solvent + salt) systems in conjunction with the Antoine equation
Keywords: مدل حل مسئله; Vapour pressure; Salt effect; Modelling; Solvation model; Statistical analysis
Solvent effect on the UV/Vis absorption spectra in aqueous solution: The nonequilibrium polarization with an explicit representation of the solvent environment
Keywords: مدل حل مسئله; Solvent effect; Solvation model; Solvatochromic shift; Nonequilibrium polarization; Constrained equilibrium approach; Formaldehyde;
Using a new solvation model for thermodynamic study on the interaction of nickel with human growth hormone
Keywords: مدل حل مسئله; Titration calorimetry; Solvation model; Human growth hormone
Theoretical and experimental report on the determination of oxidation potentials of dihydroxyanthracene and thioxanthens derivatives
Keywords: مدل حل مسئله; Oxidation potentials; Solvation model; Cyclic voltammetry; Thioxanthens; HF; DFT;
An evaluation of non-periodic boundary condition models in molecular dynamics simulations using prion octapeptides as probes
Keywords: مدل حل مسئله; Molecular dynamics; Non-periodic boundary conditions; Solvation model; Prion protein;
Electrochemical behavior of quercetin: Experimental and theoretical studies
Keywords: مدل حل مسئله; Quercetin; Standard formal potential; Cyclic voltammetry; DFT calculations; Solvation model;
Structural and energetic heterogeneities of pyrocarbon/silica gel systems and their adsorption properties
Keywords: مدل حل مسئله; AFM; atom force microscopy; B3LYP; electron-exchange correlation functional; CONTIN; program for solution of integral equation with regularization; CS; pyrocarbon/silica gel; carbosil; CS-A; samples prepared in the autoclave; CS-R; samples prepared in the