Keywords: نظریه AIM; AIM theory; Non-nuclear attractor; Gradient kinetic energy density; Density functional theory;
مقالات ISI نظریه AIM (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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Theoretical insight into the impact of sumanene functionalization with BH and NH groups on its ozone addition features
Keywords: نظریه AIM; Sumanene; Ozone; NH-Functionalization; BH-Functionalization; DFT calculations; AIM theory;
Equilibrium CO bond lengths
Keywords: نظریه AIM; CO bond; Ab initio; Equilibrium structure; AIM theory
Is Tl2Ni3S2 a mixed valent compound? Crystal and electronic structure investigations
Keywords: نظریه AIM; Tl valence; Half antiperovskites; DFT; Band structure; Orbital analysis; AIM theory
Structures, stabilities & conformational behaviors of hydrogen-atom abstractions of cytosine nucleosides: AIM & NBO analysis
Keywords: نظریه AIM; DFT study; Sugar puckering mode; Cytosine nucleosides; Hydrogen atom abstraction; AIM theory;
Theoretical study of halogen bonding between FnH3ânCBr (n = 0, 1, 2, 3) and HMgH
Keywords: نظریه AIM; Halogen bonding; Ab initio calculations; Magnesium hydride; AIM theory;
Structural and electrostatic properties of atoms and functional groups using AIM theory II: Unsaturated organics with one electronegative atom
Keywords: نظریه AIM; AIM Theory; Group-contribution methods; Functional group properties; Surface area; Polarizability; Functional group electronegativity;
Ab Initio Calculations on Halogen Bond Between N-Br and Electron-donating Groups
Keywords: نظریه AIM; Keywords Halogen bond; N-bromosuccinimide; Ab initio; AIM theory; Interaction energy;
Theoretical investigations of the C-X/Ï interactions between benzene and some model halocarbons
Keywords: نظریه AIM; C-X/Ï interactions; Ab initio calculations; Dispersion interaction; AIM theory;
Inter- and intramolecular hydrogen bonds – Structures of 1-methylpyrrole-2-carboxamide and 1-hydroxypyrrole-2-carboxamide
Keywords: نظریه AIM; Hydrogen bonding; AIM theory; Critical points; Carbonyl group; Pyrrole derivatives; Binding energy
F-Hâ¯F-C hydrogen bonds - The influence of hybridization of carbon atom connected with F-acceptor on their properties
Keywords: نظریه AIM; F-Hâ¯F hydrogen bonding; Ab initio calculations; DFT method; AIM theory; Bond critical point; Fluorine acceptor; Hybridization;
Structural and electrostatic properties of atoms and functional groups using AIM theory: Saturated organics with one electronegative atom
Keywords: نظریه AIM; AIM theory; Group-contribution methods; Functional group properties; Surface area; Polarizability;
Plasticity of the five-membered chelate ring in [PdCl2(1,2-(PR2)2-1,2-C2B10H10)] complexes (RÂ =Â H or iPr)
Keywords: نظریه AIM; AIM theory; Carborane; Palladium complex; X-ray structure;
Charge density analysis of some processes involving intramolecular hydrogen transfer
Keywords: نظریه AIM; Keto-enol tautomerism; Pinacol rearrangement; Methanediol decomposition; AIM theory; Hirshfeld partitioning;
Hydrogen bonds in 1-indanone: Charge density analysis and simulation of the inelastic neutron scattering spectrum in solid phase
Keywords: نظریه AIM; Weak hydrogen bonding; INS spectrum; Periodic calculations; AIM theory; NBO method; 1-Indanone;