Natural bond orbital (NBO) methods encompass a suite of algorithms that enable
fundamental bonding concepts to be extracted from Hartree‐Fock (HF), Density Functional …

The theoretical description of charge distribution, and related properties, such as chemical
reactivity descriptors of chemical compounds, has greatly benefited from the development of …

The electronic structures of 15 group 13− 16 carbene analogues are analyzed using various
quantum chemical methods and compared to the data obtained for the parent N-heterocyclic …

The condensed Fukui functions have been calculated using the Mulliken population
analysis (MPA) and natural population analysis (NPA) schemes for the molecules BH2F …

A density functional theory study of the structure of the title compounds with the divalent
metal ions in their high-spin ground state, obtained using B3LYP/6-311++ G (d, p) in vacuo …

Insight is provided into the reduction potential, pK a, energy of deprotonation and other
electronic properties of eleven keto-enol tautomers of β-diketone derivatives, using density …

In this work, we investigate the excited-state solute and solvation structure of [Ru (bpy) 3]
2+,[Fe (bpy) 3] 2+,[Fe (bmip) 2] 2+ and [Cu (phen) 2]+(bpy= 2, 2′-bipyridine; bmip= 2, 6-bis …

Ab initio SCF calculations using the 6-31G** basis set have been performed on a number of
molecules in order to test the validity of maximum hardness and maximum molecular …

Silver oxide cluster cations (Ag n O m+) can readily be produced by a number of methods
including atmospheric-pressure spark ablation of pure silver electrodes when trace amounts …

A series of 1, 3-bis (2, 6-diisopropylphenyl)-5-methyl-1, 3-diaza-4, 6-diborabenzenes with
methyl, phenyl, and dimethylamino substituents on the ring boron atoms were prepared …