CO2 capture and sequestration based on hydrate technology are considered supplementary
approaches for reducing carbon emissions and mitigating the greenhouse effect. Direct CO2 …

Biogas produced from anaerobic digestion of organic materials is emerging as a renewable
energy source. Unfortunately, the large quantities of CO 2 contained in the raw biogas …

We introduce an efficient quantum fully coupled computational scheme within the
multiconfiguration time-dependent Hartree (MCTDH) approach to handle the otherwise …

We performed first-principles computations to investigate the complex interplay of molecular
interaction energies in determining the lattice structure and stability of CO2@ sH clathrate …

Clathrate hydrates have the ability to encapsulate atoms and molecules within their cavities,
and thus they could be potentially large storage capacity materials. The present work studies …

We have assessed the performance and accuracy of different wavefunction-based electronic
structure methods, such as DFMP2 and domain-based local pair-natural orbital (DLPNO …

We performed first-principles computations to investigate guest–host/host–host effects on
the encapsulation of the CO 2 molecule in sII clathrate hydrates from finite-size clusters up to …

We report new results on the translational‐rotational (T‐R) states of the CO2 molecule inside
the sI clathrate‐hydrate cages. We adopted the multiconfiguration time‐dependent Hartree …

One of the several possibilities offered by the interesting clathrate hydrates is the opportunity
to encapsulate several atoms or molecules, in such a way that more efficient storage …

The dynamics of the formation of a specific clathrate hydrate as well as its thermodynamic
transitions depend on the interactions between the trapped molecules and the host water …