Keywords: Lead; Microspheres; Chitosan; PM5; Kinetic models; Isotherm models;
مقالات ISI (ترجمه نشده)
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Keywords: Salinomycin; Rearrangement; NMR; PM5; DFT;
2D NMR, FT-IR, ESI MS studies and DFT, PM5 semiempirical calculations of new benzoic semduramicin anhydride and their complexes with selected monovalent cations
Keywords: Semduramicin; FT-IR; NMR; PM5; DFT;
Structural, spectroscopic and semiempirical characterisation of the calcium cation complexes with 14-membered macrocyclic ligand of cyclic oxaalkyl diamide of o-phthalic acid
Keywords: Crystal structure; Calcium; Macrocyclic ligand; Spectroscopy; DFT; PM5;
Calculated carbon–hydrogen bond dissociation enthalpies for predicting oxidative susceptibility of drug substance molecules
Keywords: Computational stability; Bond dissociation energy (BDE); Quantum mechanics; Semi-empirical methods; AM1; SAM1; PM3; RM1; PM5; PM6; DFT (density functional theory); Sertraline; Ziprasidone; Trovafloxacin; Varenicline; Ezlopitant; Quinuclidines
X-ray, spectroscopic and computational studies of the tautomeric structure of a new hydrazone of 5-nitrosalicylaldehyde with indole-3-acetic hydrazide
Keywords: 5-Nitrosalicyladehyde; Hydrazide, Spectroscopy; Hydrogen bonds; Tautomers; PM5
AM1, PM3, and PM5 calculations of the absorption maxima of basic organic dyes
Keywords: Organic dyes; Excitation energy; AM1; PM3; PM5;
Analysis of the photofading of phenylazo-aniline and phenylazo-pyridone disperse dyes on poly(ethylene terephthalate) substrate using the semiempirical molecular orbital PM5 method
Keywords: Disperse azo dye; Azo-hydrazone tautomerism; Photo-oxidation; Polyester fabric; PM5; Frontier orbital theory
Analysis of the catalytic fading of pyridone-azo disperse dyes on polyester using the semi-empirical, molecular orbital PM5 method
Keywords: Pyridone-azo dye; Catalytic fading; Photo-oxidation; Singlet oxygen; PM5; Poly(ethylene terephthalate)
Spectroscopic, semiempirical and X-ray structural study of the 2:1 complex of a cyclic diamide of o-phthalic acid with water molecule
Keywords: Cyclic diamide; o-Phthalic acid; Complex with water; Hydrogen bonds; X-ray structure; FT-IR; 1H NMR; 13C NMR; HMBC; PM5
The structures of monensin A derivatives and its complexes with some monovalent cations studied by the AM1d, PM3 as well as PM5 semiempirical methods
Keywords: Monensin A; Ionophore; Polyethers; PM5; PM3; AM1d; Complexes; Monovalent metal cations; Hydrogen bonds; Hydrates;
ESI MS, spectroscopic and PM5 semiempirical studies of Colchicine complexes with lithium, sodium and potassium salts
Keywords: Colchicine; Colchicine complexes; Lithium group cations; FT-IR; NMR; ESI MS; FAB-MS; UV–vis; PM5
Oligomycin A complex structures with some divalent metal cations studied by ESI MS and PM5 semiempirical methods
Keywords: Oligomycin A; Antibiotics; Ionophores; Supramolecular complexes; Hydrogen bonds; Divalent cations; Mg2+; Ca2+; Sr2+; Ba2+; Zn2+; Pb2+; ESI mass spectrometry; PM5
Spectroscopic and PM5 studies of a new Schiff base of Gossypol with 4â²-aminobenzo-15-crown-5 in solution
Keywords: Gossypol; Schiff base; 4â²-Aminobenzo-15-crown-5; 13C NMR; 1H NMR; COSY; HETCOR; FT-IR; PM5; Tautomers; Hydrogen bonds;
1H, 13C and 15N NMR, FT-IR as well as PM5 studies of a new Schiff base of gossypol with 3,6-dioxadecylamine in solution
Keywords: Gossypol; Schiff base; 3,6-Dioxadecylamine; 15N NMR; 13C NMR; 1H NMR; COSY; HETCOR; FT-IR; PM5; Tautomers; Hydrogen bonds
Semi empirical and ab initio methods for calculation of polarizability (α) and the hyperpolarizability (β) of fluorenyl molecular system: a comparative investigation
Keywords: Fluorenyl; Ab initio; Non-linear optics; Hyperpolarizability; PM5;
13C, 15N NMR and CP-MAS as well as FT-IR and PM5 studies of Schiff base of gossypol with l-phenylalanine methyl ester in solution and solid
Keywords: Gossypol; Schiff bases; l-Phe; 13C NMR; 15N NMR; CP-MAS; FT-IR; PM5;
Meso-β doubly linked and meso-meso, β-β, β-β triply linked oligoporphyrin molecular tapes as potential non linear optical (NLO) materials: quantum chemical calculations
Keywords: Porphyrin tapes; Non linear optics; Polarizability; Hyperpolarizability; PM5;
On the use of the MNDO-d semiempirical method for the structural study of chlorophyll b and anhydrous chlorophyll b dimer
Keywords: Chlorophyll b; Chlorophyll b dimer; Structure; MNDO-d; PM5; HF; DFT/B3LYP; 6-31G*;
ESI MS, NMR and PM5 semiempirical studies of oligomycin A and its complexes with Li+ and Na+ cations
Keywords: Oligomycin A; Oligomycin A complexes; Monovalent cations; ESI MS; 1H NMR; 13C NMR; 7Li NMR; 23Na NMR; PM5;