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

Clathrate hydrate-based seawater desalination has the potential to be a low-energy,
environmentally friendly technique. However, the underlying hydrate growth and ion …

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 …

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 …

The formation of specific clathrate hydrates and their transformation at given thermodynamic
conditions depends on the interactions between the guest molecule/s and the host water …

We report an ab initio, full-dimensional, potential energy surface (PES) for CO 2—H 2 O, in
which two-body interaction energies are fit using a basis of permutationally invariant …

We explore the origin of the anomalous splitting of the 101 levels reported experimentally for
the H2O@ C60 endofullerene, in order to give some insight about the physical …

Clathrate hydrates of CO2 have been proposed as potential molecular materials in tackling
important environmental problems related to greenhouse gases capture and storage …

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 …

Through reliable first‐principles computations, we have demonstrated the impact of CO2
molecules enclathration on the stability of sI clathrate hydrates. Given the delicate balance …