Keywords: اتهامات اتمی; MOF; Atomic charges; Monte Carlo; Molecular dynamics; DFT; Adsorption
مقالات ISI اتهامات اتمی (ترجمه نشده)
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Synthesis, spectroscopic characterization, biological activity and theoretical studies of (E)-N3-(2-chlorobenzylidene)-H-1,2,4-triazole-3,5-diamine
Keywords: اتهامات اتمی; Schiff base; DFT; Atomic charges; Reactivity descriptors; NBO; Antimicrobial;
The effect of C-substituents on the topomerization mechanism, inversion barriers and electronic character of CN bond in N-alkylimines: A theoretical study
Keywords: اتهامات اتمی; Imines; Topomerization mechanism; Inversion barrier; Intramolecular interactions; Atomic charges; NBO analysis;
Spectroscopic and molecular structure investigations of 9-vinylcarbazole by DFT and ab initio method
Keywords: اتهامات اتمی; 9-Vinylcarbazole; HF-B3LYP; Hyperpolarizability; HOMO–LUMO; Atomic charges
The evolution of the structural, vibrational and electronic properties of the cyclic ethers – on ring size. An ab initio study
Keywords: اتهامات اتمی; Ab initio calculations; Molecular structures; Vibrational spectra; Atomic charges
Critic2: A program for real-space analysis of quantum chemical interactions in solids
Keywords: اتهامات اتمی; Quantum Theory of Atoms in Molecules (QTAIM); Quantum Chemical Topology (QCT); Non-covalent interactions (NCI) index; Atomic charges; Electron density;
JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform
Keywords: اتهامات اتمی; Natural Population Analysis; Natural Atomic Orbitals; Atomic charges; Java; Open-source;
Vibrational studies of benzene, pyridine, pyridine-N-oxide and their cations
Keywords: اتهامات اتمی; Molecular geometries; Atomic charges; Vibrational frequencies; Benzene; Pyridine; Pyridine-N-oxide
Stereoelectronic structure and 35Cl NQR parameters of 4-(trichlorgermyl)butan-2-one using ab initio calculations
Keywords: اتهامات اتمی; Structure of the 4-(trichlorgermyl)butan-2-one molecule; Ab initio calculations at the RHF/6-31G(d) and MP2/6-31G(d) levels; Populations of valence p-orbitals and their 3p-components; 35Cl NQR frequencies; Atomic charges;
Intramolecular interactions in polymethylenic chains with polar end groups: The spectroscopic signature
Keywords: اتهامات اتمی; IR spectroscopy; DFT calculations; Atomic charges; Alkyl chains;
Understanding the NN bond cleavage and the electrostatic properties of isoniazid drug molecule via theoretical charge density study
Keywords: اتهامات اتمی; Isoniazid; Laplacian of electron density; Atomic charges; Energy density; Electrostatic potential; Molecular descriptors;
Protonation sequence of linear aliphatic polyamines from intramolecular atomic energies and charges
Keywords: اتهامات اتمی; Protonation sequence; DFT; QTAIM; Linear aliphatic polyamines; Atomic energies; Atomic charges;
Experimental IR and Raman spectra and quantum chemical studies of molecular structures, conformers and vibrational characteristics of nicotinic acid and its N-oxide
Keywords: اتهامات اتمی; Molecular geometries; Atomic charges; Vibrational Frequencies; Thermodynamics function; Nicotinic acid; Nicotinic-N-oxide
Theoretical studies of the solvent effect on conformational equilibria and atomic charges for isolated and hydrogen-bonded dimethoxy thiadiazoles
Keywords: اتهامات اتمی; Dimethoxy thiadiazoles; Conformational equilibria; PCM; Atomic charges; Charge transfer; Monte Carlo simulations;
On quasi-tranferable molecular fragments. Part III: Parameters for use in pluri-fragment models
Keywords: اتهامات اتمی; Enthalpy of formation; Bond energies; Atomic charges; NMR chemical shifts;
Substituent effects on electronic character of the CN group and trans/cis isomerization in the C-substituted imine derivatives: A computational study
Keywords: اتهامات اتمی; C-substitution; Imines; Atomic charges; Inversion barrier; Stability; Computation;
Ab initio studies of molecular structures, conformers and vibrational spectra of heterocyclic organics: I. Nicotinamide and its N-oxide
Keywords: اتهامات اتمی; Ab initio calculations; Molecular geometries; Atomic charges; Vibrational frequencies
Fabrication and electrochemical behavior of single-walled carbon nanotube/graphite-based electrode
Keywords: اتهامات اتمی; Single-walled carbon nanotube; Atomic force microscopy; Atomic charges; Cyclic voltammetry
On quasi-transferable molecular fragments
Keywords: اتهامات اتمی; Enthalpy of formation; Bond energies; Atomic charges; NMR shifts;
FTIR and Raman spectra, DFT and normal coordinate computations of 2,4,5- and 2,4,6-tri-fluoroanilines
Keywords: اتهامات اتمی; 2,4,5- and 2,4,6-Tri-fluoroanilines; FTIR spectra; Raman spectra; DFT and NCA; Geometrical parameters; Atomic charges; PEDs;
Structural and vibrational studies of molecular conductors using quantum mechanical methods: 1,3-Dithiole-2-thione, 1,3-dithiole-2-one, 1,3-dioxole-2-one and 1,3-dioxole-2-thione
Keywords: اتهامات اتمی; Ab initio and DFT calculations; Molecular conductor; Vibrational assignments; Atomic charges; 1,3-Dithiole-2-thione; 1,3-Dithiole-2-one; 1,3-Dioxole-2-one; 1,3-Dioxole-2-thione; Electron–phonon coupling
Ab initio determination of molecular geometries and vibrational frequencies of CX3 COOH (X = H, F, Cl, Br)
Keywords: اتهامات اتمی; Ab initio calculations; Geometrical structure; Vibrational assignments; Atomic charges
Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,4,5- and 3,4,5-tri-fluoro-benzonitriles
Keywords: اتهامات اتمی; 2,4,5- and 3,4,5-Tri-fluoro-benzonitriles; FTIR spectra; Raman spectra; Vibrational frequencies; Ab initio calculations; Molecular geometry; Atomic charges
Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,3,4-and 2,3,6-tri-fluoro-benzonitriles
Keywords: اتهامات اتمی; 2,3,4- and 2,3,6-Tri-fluoro-benzonitriles; FTIR spectra; Raman spectra; Vibrational frequencies; Ab initio calculations; Molecular geometry; Atomic charges; Normal coordinate analysis;
Surface energy of talc and chlorite: Comparison between electronegativity calculation and immersion results
Keywords: اتهامات اتمی; Talc; Chlorite; Atomic charges; Electronegativity; Hardness; Surface energy; Immersion
On the negative dipole moment derivatives of HRgX (Rg=He, Ar, Kr; X=F, Cl) molecules
Keywords: اتهامات اتمی; Dipole moment; Dipole moment derivative; Rare-gas molecule; Electron density; Atomic charges;
A fast and robust algorithm for Bader decomposition of charge density
Keywords: اتهامات اتمی; 31.15.âp; 71.55.Cw; 72.80.cw; 61.72.Tt; Atoms in molecules; Bader analysis; Electron density analysis; Atomic charges; Boron clusters; Linear scaling algorithm;
Theoretical and experimental studies on selected 1,3-diazolium salts
Keywords: اتهامات اتمی; Imidazolium salts; IR and Raman spectra; DFT calculation; Aromaticity; Atomic charges;
A charge-charge flux-dipole flux decomposition of the dipole moment derivatives and infrared intensities of the AB3 (AÂ =Â N, P; BÂ =Â H, F) molecules
Keywords: اتهامات اتمی; Dipole moment derivatives; Infrared intensities; AB3 molecules; Atomic charges; Atomic dipoles;
Interaction of Na(I), Ni(II) and Cu(II) with 2-cyano-2-(hydroxyimino)acetic acid: Spectroscopic and theoretical studies
Keywords: اتهامات اتمی; Cyanoxime complexes; IR; Raman; DFT; PED; Atomic charges;