Keywords: تجزیه و تحلیل AIM; B3PW91; TD-DFT; AIM analysis; Benzophenone; Hypervalent silicon and germanium;
مقالات ISI تجزیه و تحلیل AIM (ترجمه نشده)
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Keywords: تجزیه و تحلیل AIM; Alkaline earth acetylacetonates; DFT calculations; Fourier transform IR and Raman spectra; Natural bond orbital theory; AIM analysis;
Keywords: تجزیه و تحلیل AIM; DFT calculation; Dispersion correction; DFT-D; 2-aminoethanol; Intermolecular hydrogen bonding; AIM analysis; NBO calculation;
Keywords: تجزیه و تحلیل AIM; Crystal structure; Proton transfer compound; DFT calculation; AIM analysis; Water clusters;
Keywords: تجزیه و تحلیل AIM; 2-Furanacetic acid; DFT; HOMO–LUMO; AIM analysis
Keywords: تجزیه و تحلیل AIM; Micro-solvation; Acid hydrolysis mechanism; Hydrogen bonding; Co-operativity effect; AIM analysis;
Synthesis and structural analysis of 1,1,2-trichloro-2-[2-chloro-2-(organylsulfanyl)ethenyl]cyclopropanes: NMR, X-ray diffraction and QTAIM approach
Keywords: تجزیه و تحلیل AIM; Sulfides; Cyclopropane; Carbenylation; Dichlorocarbene; X-ray; Non-covalent interactions; Halogen bond; AIM analysis;
Theoretical aspect of the bonding in bis-chelate thiosemicarbazones nickel (II) complexes: A DFT study
Keywords: تجزیه و تحلیل AIM; Thiosemicarbazone ligands; DFT calculation; Dewar-Chatt-Ducanson model; AIM analysis; DOIURDUZKUJAFH-UHFFFAOYSA-L; QFUIRFCKUBRSIW-UHFFFAOYSA-L; ABNQHASIURWFSL-UHFFFAOYSA-L; ZQLJEVLBCBKCFB-UHFFFAOYSA-L; SBVBBBSZGKJVMY-UHFFFAOYSA-L; SYWAABVNIYWJQK-UHFFFAOYS
The estimation of H-bond and metal ion-ligand interaction energies in the G-Quadruplex ⯠Mn+ complexes
Keywords: تجزیه و تحلیل AIM; Individual interaction energies; G-quadruplex; AIM analysis; NBO analysis; Aromaticity;
Phosphorous bonding in PCl3:H2O adducts: A matrix isolation infrared and ab initio computational studies
Keywords: تجزیه و تحلیل AIM; Phosphorus bonding; Ab initio; Matrix isolation; AIM analysis; NBO analysis;
New fluorescent heterocyclic systems from imidazo[1,2-a]pyridine: Design, synthesis, spectral studies and quantum-chemical investigations
Keywords: تجزیه و تحلیل AIM; Imidazo[1,2-a]pyridine; Fluorescence; Emission and absorption spectra; Density functional theory; AIM analysis;
Intermolecular hydrogen bonds between 1,4-benzoquinones and HF molecule: Synergetic effects, reduction potentials and electron affinities
Keywords: تجزیه و تحلیل AIM; Intermolecular H-bonding; Synergetic energy; AIM analysis; NPA analysis; 1,4-Benzoquinones; Reduction potential; Electron affinity;
Dehydrogenation of lithium hydrazinidoborane: Insight from computational analysis
Keywords: تجزیه و تحلیل AIM; Lithium hydrazinidoborane; Dehydrogenation; Potential energy surface; AIM analysis;
The effect of ligand substituent on crystal packing: Structural and theoretical studies of two Ga(III) supramolecular compounds
Keywords: تجزیه و تحلیل AIM; AIM analysis; Crystal structure; DFT calculation; Ga(III); Supramolecular compound
Experimental and theoretical studies on the influence of ionic liquids as additives on ammonia-based CO2 capture
Keywords: تجزیه و تحلیل AIM; Ammonia-based CO2 capture; Additives; Quantum calculation; AIM analysis;
π-Stacking effects on the hydrogen bonding capacity of methyl 2-naphthoate
Keywords: تجزیه و تحلیل AIM; π-Stacking; Hydrogen bonding; Electrostatic potential; AIM analysis; NPA analysis
A highly sensitive fluorescent chemosensor for simultaneous determination of Ag(I), Hg(II), and Cu(II) ions: Design, synthesis, characterization and application
Keywords: تجزیه و تحلیل AIM; Chemosensor; Fluorescence; AIM analysis; NBO analysis; TD-DFT calculations; Hg(II), Cu(II), Ag(I) ions
Theoretical and experimental study on the interaction between 1-butyl-3-methylimidazolium acetate and CO2
Keywords: تجزیه و تحلیل AIM; CO2; Acetate based ionic liquids; Vibration spectrum; NBO analysis; AIM analysis;
Investigation of the structure and interaction of cellulose triacetate I crystal using ab initio calculations
Keywords: تجزیه و تحلیل AIM; Cellulose triacetate; CTA I crystal; Dissolution; CH/O interaction; AIM analysis; Density functional calculation
New molybdenum (VI) catalyst for the epoxidation of alkenes and oxidation of sulfides: An experimental and theoretical study
Keywords: تجزیه و تحلیل AIM; Mo(VI) complex; Crystal structure; AIM analysis; DFT studies; Catalytic oxidation
Synthesis, characterization and intramolecular proton transfer of 3,3′-dihydroxy-4,4′-[5-methyl-1,3-phenylenebis(nitrilomethylidyne)]-bis-phenol
Keywords: تجزیه و تحلیل AIM; Schiff base; DFT; Assignment; Intramolecular proton transfer; AIM analysis; Tautomerization
A new pseudopolymorph of diphenic acid and 4,4′-bipyridine co-crystal: Structural and theoretical study
Keywords: تجزیه و تحلیل AIM; Cocrystal; Pseudopolymorph; Hydrogen bonding; Supramolecular synthon; DFT calculation; AIM analysis
(HNg+)(OH2) complexes (Ng = He-Xe): An ab initio and DFT theoretical investigation
Keywords: تجزیه و تحلیل AIM; Ab initio calculations; AIM analysis; DFT calculations; ETS-NOCV analysis; Noble gas cations; Structure and stability;
Redox regulation of protein tyrosine phosphatase 1B (PTP1B): Importance of steric and electronic effects on the unusual cyclization of the sulfenic acid intermediate to a sulfenyl amide
Keywords: تجزیه و تحلیل AIM; AIM analysis; DFT calculations; NBO analysis; Redox regulation; Sulfenic acid; Sufenyl amide;
Studies on the inclusion behavior of 9-Aminoacridine into cyclodextrins: Spectroscopic and theoretical evidences
Keywords: تجزیه و تحلیل AIM; 9-Aminoacridine; β-CD; Host-guest inclusion; DFT calculations; AIM analysis
Structures and hydrogen bonds of biodegradable naphthenate ionic liquids
Keywords: تجزیه و تحلیل AIM; Biodegradable ionic liquid; Hydrogen bond; Electronic properties; NBO analysis; AIM analysis
Microsolvation and hydrogen bond interactions in Glycine Dipeptide: Molecular dynamics and density functional theory studies
Keywords: تجزیه و تحلیل AIM; Glycine Dipeptide; Microsolvation; AIM analysis; Natural bond orbital; NMR
Carbonyl diazide, OC(N3)2: Calculated thermodynamic properties
Keywords: تجزیه و تحلیل AIM; Carbonyl diazide; High energy materials; Gaussian-X calculations; AIM analysis;
The hydrogen bonding network in the dimer of syn-N-phenyl-Nâ²-sulfinylhydrazine, PhNHNSO
Keywords: تجزیه و تحلیل AIM; Sulfinylhydrazine; Hydrogen bond; Blue-shifting; IR spectroscopy; DFT calculation; AIM analysis;
Hydrogen and halogen bonding patterns and π–π aromatic interactions of some 6,7-disubstituted 1,3-benzothiazoles studied by X-ray diffraction and DFT calculations
Keywords: تجزیه و تحلیل AIM; 6,7-Disubstituted 1,3-benzothiazoles; Hydrogen and Halogen bonds; π–π Interactions; X-ray structure; DFT calculations; AIM analysis
Theoretical investigation of the structure and nature of the interaction in metal-alkane Ï-complexes of the type [M(CO)5(C2H6)] (MÂ =Â Cr, Mo, and W)
Keywords: تجزیه و تحلیل AIM; DFT calculations; Metal-alkane interactions; AIM analysis; EDA; Unconventional;
Effect of gold atom contact in conjugated system of one dimensional octane dithiolate based molecular wire: A theoretical charge density study
Keywords: تجزیه و تحلیل AIM; Molecular wire; Electron density distribution; AIM analysis; Electrostatic potential; HOMO-LUMO;
Investigation of intermolecular hydrogen bond interactions in crystalline l-Cysteine by DFT calculations of the oxygen-17, nitrogen-14, and hydrogen-2 EFG tensors and AIM analysis
Keywords: تجزیه و تحلیل AIM; L-Cysteine; Hydrogen bond interactions; Density functional theory; Electric field gradient tensor; Asymmetry parameter; AIM analysis;
Theoretical studies on the substitution reactions CH3X+HâCH4+X (X=F, Cl, Br)
Keywords: تجزیه و تحلیل AIM; Substitution reaction; AIM analysis; Electron density distribution; Intrinsic reaction coordinate;
Torsional dependence of the reactivity of diphenylamine-type antioxidants
Keywords: تجزیه و تحلیل AIM; Diphenylamine based radicals; B3LYP geometry optimization; Mulliken population analysis; AIM analysis;
Steric compression and twist in o-hydroxy acyl aromatics with intramolecular hydrogen bonding
Keywords: تجزیه و تحلیل AIM; Isotope effects; Hydrogen bonding; NMR; X-ray diffraction; Structure calculations; Aim analysis;
Metal-metal bonding in bridged ligand systems: experimental and theoretical charge densities in Co3(μ3-CX)(CO)9 (X = H, Cl)
Keywords: تجزیه و تحلیل AIM; Charge density study; AIM analysis; Cobalt-cobalt bonding; Tricobalt-alkylidyne complex; Delocalisation index; Ãtude de densité de charge; Analyse AIM; Liaison cobalt-cobalt; Complexe tricobalt-alkylidyne; Indice de délocalisation;