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 …

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 …

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 …

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 …

Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a
direct impact on research fields, such as chemistry, climate, biology, and industry. Ions play …

Energetics and structural properties of selected type and size He@ hydrate frameworks, eg,
from regular structured ice channels to clathrate-like cages, are presented from first …

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 …