Keywords: سختی شیمیایی; Lattice energy; Chemical hardness; Shannon radii of ions; A new equation based on molecular hardness and Shannon radii of ions;
مقالات ISI سختی شیمیایی (ترجمه نشده)
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New insights from the relation between lattice energy and bond stretching force constant in simple ionic compounds
Keywords: سختی شیمیایی; Bond stretching force constant; Lattice energy; Chemical hardness; Maximum Hardness Principle; Minimum Polarizability Principle;
Keywords: سختی شیمیایی; Holey graphene; Band gap opening; Co-doping; Chemical hardness; Density functional theory;
Keywords: سختی شیمیایی; Chemical hardness; Bond length; Bond force constant; DFT; A new molecular hardness equation
Keywords: سختی شیمیایی; NLO; TEMPO; GFP; DFT; HOMO-LUMO energy gap; Chemical hardness;
Keywords: سختی شیمیایی; DFT; Proton transfer; Polarizability; Chemical hardness; Chemical potential; Electrophilicity index;
Keywords: سختی شیمیایی; Bimetallic clusters; DFT; HOMO-LUMO gap; Chemical hardness; Pseudopotential;
Keywords: سختی شیمیایی; DFT; TS; IP; Polarizability; Hyper-polarizability; Chemical hardness;
Keywords: سختی شیمیایی; Double proton transfer (DPT); DFT; TS; IP; Polarizability; Chemical hardness;
Photophysical and computational studies on optoelectronically active thiophene substituted 1,3,4-oxadiazole derivatives
Keywords: سختی شیمیایی; Dipole moment; Solvatochromic method; Chemical hardness; DFT; HOMO-LUMO;
Determination of adiabatic ionization potentials and electron affinities of energetic molecules with the Gaussian-4 method
Keywords: سختی شیمیایی; Adiabatic ionization potentials; Electron affinities; Energetic molecules; Chemical hardness; Physical hardness;
Structural properties and relative stability of silver-doped gold clusters AgAunâ1 (n = 3-13): Density functional calculations
Keywords: سختی شیمیایی; Density functional theory; Silver doped gold cluster; Geometric structure; Relative stability; Chemical hardness;
Understanding the stability, electronic and molecular structure of some copper(III) complexes containing alkyl and non alkyl ligands: Insights from DFT calculations
Keywords: سختی شیمیایی; Copper(III)-alkyl complex; Density functional theory calculation; EDA calculation; Chemical hardness; Copper; Copper reagent
Vibrational investigation, molecular orbital studies and molecular electrostatic potential map analysis on 3-chlorobenzoic acid using hybrid computational calculations
Keywords: سختی شیمیایی; 3-Chlorobenzoic acid; HOMO; LUMO; Chemical hardness; Chemical potential; Electrophilicity; Hybrid computational method
Chemical reactivity patterns of [n]paracyclophanes
Keywords: سختی شیمیایی; Cyclophanes; Electrophilicity; Chemical hardness; Fukui function; Strain energy; AIM;
Effect of substitution of electron-donating and -withdrawing groups on the stability of flavin-diaminepyridine complexes-a density functional theory study
Keywords: سختی شیمیایی; Flavin; Chemical hardness; Chemical potential; Fukui function; Diaminepyridine; Hydrogen bonding;
Linear relationships in α,β-unsaturated carbonyl compounds between the half-wave reduction potentials, the frontier orbital energies and the Hammett Ïp values
Keywords: سختی شیمیایی; Half-wave reduction potential; Carbonyl compounds; Hammett Ïp values; Chemical hardness; Chemical potential;
Study of static dipole polarizabilities, dipole moments, and chemical hardness for linear CH3-(CC)n-X (X=H, F, Cl, Br, and NO2 and n=1-4) molecules
Keywords: سختی شیمیایی; Ab initio; Density functional theory; Molecular polarizabilities; Chemical hardness; Global softness; Dipole moments;
Stable structures of oxocarbons and pseudooxocarbons of group VI
Keywords: سختی شیمیایی; Oxocarbon; Pseudooxocarbon; Geometry; Natural bond orbital; Atom in molecule; Chemical potential; Chemical hardness; Maximum hardness principle (MHP);
Chemical reactivity analysis on 33â²44â²55â²-hexa chlorobiphenyl-A DFT approach
Keywords: سختی شیمیایی; DFT; Chemical hardness; Electrophilicity; Charge transfer; PCB; HCBP; Toxicity;
An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases
Keywords: سختی شیمیایی; Conceptual density functional theory (DFT); Chemical hardness; Fukui functions; Quantum molecular similarity measures; Ionization potential; Electron affinity; HOMO and LUMO energies; Lewis acids and bases;
Formaldehyde decomposition through profiles of global reactivity indices
Keywords: سختی شیمیایی; Formaldehyde decomposition; Density functional theory; Chemical hardness; Electrophilicity; IRC;