International Journal of Molecular Sciences, Volume 1, Issue 3

These two volumes [1] are volumes 2 and 3 of the series Progress in Theoretical Chemistry and Physics [2,3].[...]

TMS is the commonest standard reference for both protons and ¹³C NMR spectroscopy. The Magnetic Shielding and its Polarizabilities, plus the static polarizability have been calculated for TMS, tetramethyl ammonium cation and 2,2-dimethylpropane. An i...

We report accurate Ab Initio Hartree Fock (HF) and Density Functional Theory (DFT) studies of the static dipole polarizabilities and first hyperpolarizabilities of the [n] fulvene and the [n,m] fulvalene series of molecules (with n, m = 3,5,7). Calcu...

State-of-the-art molecular quantum chemical techniques have been applied to the solid-state compound Li₂CuO₂ in order to derive accurate estimates of the in-chain magnetic interactions. In the present work, the magnitude of the nearest neighbour and...