Keywords: Thymidine glycol; DNA repair; Electron transfer; IEF-PCM
مقالات ISI (ترجمه نشده)
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Keywords: S-cis/s-trans equilibrium; Effects of organic and water solvents; IEF-PCM; MC; Acid dimerization;
Effect of isopropyl-substituent introduction into tetraethylenepentamine-based solid sorbents for CO2 capture
Keywords: CCS; CO2 capture and storage; PEI; polyethyleneimine; TEPA; tetraethylenepentamine; SA-VSA; steam-aided vacuum swing adsorption; IP-TEPA; N-(isopropyl) tetraethylenepentamine; MSU-F; mesocellular silica foam; DFT; density fictional theory; MD; molecular d
The natural food colorant Peonidin from cranberries as a potential radical scavenger - A DFT based mechanistic analysis
Keywords: OS; Oxidative Stress; ROS; Reactive Oxygen Species; RNS; Reactive Nitrogen Species; PG; Pelargonidin; CY; Cyanidin; DP; Delphinidin; PN; Peonidin; PT; Petunidin; MA; Malvidin; DFT; Density Functional Theory; HF; Hartree Fock; HAT; Hydrogen Atom Transfer;
1H ÎÎR chemical shift assignment, structure and conformational elucidation of hypericin with the use of DFT calculations - The challenge of accurate positions of labile hydrogens
Keywords: Hypericin, HyH; Hypericinate, Hyâ; DFT; IEF-PCM; Bay OH; 1H chemical shift;
FTIR, FT-Raman and UV-Vis spectral studies of d-tyrosine molecule
Keywords: VPT2; PT2-VSCF; IEF-PCM; FTIR; FT-Raman; Mode-mode coupling;
Noble gas matrix effects on the symmetric stretching transition structure of the XNgY noble gas molecules: Theoretical understanding the noble gas matrix stabilizing effects
Keywords: Noble gas matrix stabilizing effects; Noble gas molecules; Symmetric stretching transition structure; IEF-PCM; MP2(FC) calculations;
A theoretical study on mechanism of the anticancer drug camptothecin's E-ring-opening
Keywords: Camptothecin; Hydrolysis; E-ring-opening; DFT; IEF-PCM; Anticancer
Noble gas matrix effects on the equilibrium and transition structures of noble gas molecules: A theoretical study
Keywords: Noble gas matrix effects; Noble gas molecules; Transition structures; IEF-PCM; MP2 calculations;
DFT/B3LYP study of the substituent effects on the reaction enthalpies of the antioxidant mechanisms of Indole-3-Carbinol derivatives in the gas-phase and water
Keywords: I3C; Indole-3-Carbinol; IEF-PCM; integral equation formalism polarized continuum model; DFT; density functional theory; BDE; bond dissociation enthalpy; IP; ionization potential; PA; proton affinity; SET-PT; single electron transfer followed by proton tra
Study of the solvent effect on the enthalpies of homolytic and heterolytic N-H bond cleavage in p-phenylenediamine and tetracyano-p-phenylenediamine
Keywords: Substituted aniline; Solvent effect; Bond dissociation enthalpy; Ionization potential; Proton affinity; IEF-PCM;
Argon matrix effect on the geometry and infrared spectrum of the agostic complexes H2CNbH2 and H2CTaH2: A theoretical study
Keywords: H2CNbH2 and H2CTaH2 complexes; Argon matrix effect; IEF-PCM; BPW91 and B3LYP calculations; Agostic interaction;
Argon matrix effect on the geometry and infrared spectrum of H2CMH2 (M = Ti, Zr, Hf): A theoretical study
Keywords: H2CMH2 (M = Ti, Zr, Hf) methylidene complexes; Argon matrix effect; Agostic bond; IEF-PCM; B3LYP calculations
On isomers and tautomers of Nitro-1-deazapurine: A DFT study
Keywords: Deazapurine; DFT; Tautomerism; IEF-PCM;
On tautomeric equilibria in the guanazole molecule. A DFT study
Keywords: Guanazole; Tautomers; DFT; Gas phase; Water; IEF-PCM;
Competitive H-bonds in vacuo and in aqueous solution for N-protonated adrenaline and its monohydrated complexes
Keywords: B3LYP/6-31G*; B3LYP/6-311++G**; MP2/6-31G* correlation corrections; BSSE; Thermal corrections; Continuum solvent effect; IEF-PCM; 4-(1-Hydroxy-2-methylamino-ethyl)benzene-1,2-diol; N-protonated epinephrine;