International Journal of Quantum Chemistry
A simple approximate solution for the H3+$$ {\mathrm{H}}_3^{+} $$ ion
International Journal of Quantum Chemistry, EarlyView.
International Journal of Quantum Chemistry
Atomistic simulations of Σ3 [110](111) grain boundary in diamond: Structure, stability, and properties
International Journal of Quantum Chemistry, EarlyView.
International Journal of Quantum Chemistry
Exploring of catalytic oxygen reduction reaction activity of lattice carbons of vanadium and niobium doped nitrogen codoped carbon nanotubes by density functional theory
International Journal of Quantum Chemistry, EarlyView.
International Journal of Quantum Chemistry
In‐silico exploration of noble gas dimer enforced by noncovalent interaction
International Journal of Quantum Chemistry, EarlyView.
International Journal of Quantum Chemistry
Pressure prediction of phase stability, anisotropic elasticity, and thermodynamic properties of Ti2AC (A = Cd, In) ternary compound
International Journal of Quantum Chemistry, Volume 122, Issue 24, December 15, 2022.
International Journal of Quantum Chemistry
Parameter and q asymptotics of Lq$$ {\mathfrak{L}}_q $$‐norms of hypergeometric orthogonal polynomials
International Journal of Quantum Chemistry, EarlyView.
International Journal of Quantum Chemistry
New insight into the substituent effects on the hydrolytic deamination of saturated and unsaturated cytosine
International Journal of Quantum Chemistry, EarlyView.
International Journal of Quantum Chemistry
Theoretical calculation of nitro‐1‐(2,4,6‐trinitrophenyl)‐1H‐azoles energetic compounds
International Journal of Quantum Chemistry, EarlyView.
International Journal of Quantum Chemistry
QSPR models to predict quantum chemical properties of imidazole derivatives using genetic algorithm–multiple linear regression and back‐propagation–artificial neural network
International Journal of Quantum Chemistry, Volume 122, Issue 24, December 15, 2022.
International Journal of Quantum Chemistry
Computational design of rasagiline derivatives: Searching for enhanced antioxidant capability
International Journal of Quantum Chemistry, EarlyView.