International Journal Of Quantum Chemistry

A DFT study of molecular structure and H-1 NMR, IR, and UV-Vis spectrum of Zn(II)-kaempferol complexes: A metal-flavonoid complex showing enhanced anticancer activity

Pade extrapolated effective Hamiltonians in the Fock space relativistic coupled cluster method

Why the lowest electronic excitations of rhodamines are overestimated by time-dependent density functional theory

NMR relaxation and relaxivity parameters of MRI probes revealed by optimal wavelet signal compression of molecular dynamics simulations

Quantum information-theoretic measures for the static screened Coulomb potential

Comparative analysis of symmetric division deg index as potentially useful molecular descriptor

Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models

A sobering assessment of small-molecule force field methods for low energy conformer predictions

Exploring point defects in hexagonal boron-nitrogen monolayers

A novel mechanism for the isomerization of N2O4 and its implication for the reaction with H2O and acid rain formation