Blog Archives

A theoretical study of the ground state and lowest excited states of PuO^0/+/+2 and PuO₂^0/+/+2

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds

Helicate Extension as a Route to Molecular Wires

Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O₂

Is Fullerene C₆₀ Large Enough to Host a Multiply Bonded Dimetal?

The Restricted Active Space Followed by Second-order Perturbation Theory Method: Theory and Application to the Study of CuO₂ and Cu₂O₂ systems

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

A Dichromium(II) Bis(η⁸-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic, and Theoretical Studies

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

Large Differences in Secondary Metal−Arene Interactions in the Transition-Metal Dimers ArMMAr (Ar = Terphenyl; M = Cr, Fe, or Co): Implications for Cr−Cr Quintuple Bonding