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Selective gas sorption and electrochemical properties of a dicyanamide coordination polymer Insight from experimental and theoretical study
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Structural and theoretical studies of mono and di-insertion of symmetric alkynes into the Pd C bond of cyclopalladated secondary (tert-butyl and ethyl) benzylamines
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Synthesis spectral characterization and theoretical investigation of some new mercury four coordinated complexes
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DFT Study of Kinetic and Thermodynamic Parameters of Tautomerism in 4-acyl Pyrazolone
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Barrierless Inter and Intramolecular Proton Transfer A DFT Study of Tautomerism in Microsolvated and Protonated Systems
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Synthesis structural and theoretical studies of Pd(II) complexes containing an orthometallated C C-chelating phosphorus ylide
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DFT and MP2 study of low barrier proton transfer in hydrazide schiff base tautomers via water bridges and in the gas
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Removing Cd2 from water and wastewater by blowy sand the effects of total hardness and pH
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DFT AIM and NBO analyses of 1-methyl-2-thioxoimidazolidin-4-one tautomers and their complexes with iodine
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Tautomerism dynamic properties and level crossing in 2-(pyridin-2-yl) furan-3-ol by density functional theory and natural bond orbital analysis
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DFT and MP2 study of isomery scheme in Formazan and intermolecular and intramolecular proton transfer between its tautomers
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Free energy relationships via tautomerism in para-acetophenone derivatives
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Kinetic and thermodynamic study of inter- and intramolecular proton transfer in N -acetyl formohydrazide tautomers
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Computational study of dynamic motions and possibility of crossing between surfaces in 3-hydroxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-one
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Synthesis spectroscopic and thermal studies of some IIB group complexes with a new N 2-Schiff base ligand
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Investigation of structure vibrational and NMR spectra of oxycodone and naltrexone A combined experimental and theoretical study
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DFT and MP2 study of simple and water-assisted tautomerism in amidrazones
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Possibility of non-adiabatic level crossing by DFT study of tautomerism and potential energy surfaces in of 3-hydroxy-5-(pyrimidin-2-yl)-2H-pyrrol-2-one and its tautomer
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DFT study of tautomerism in azirine and related systems
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Computational study of simple and water-assisted tautomerism of 1 3-oxazine-4 6-diones and 1 3-thiazine-4 6-diones
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