Modeling of structure H carbon dioxide clathrate hydrates: guest–lattice energies, crystal structure, and pressure dependencies

A Cabrera-Ramírez, R Prosmiti - The Journal of Physical …, 2022 - ACS Publications
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 …

Assessment of DFT approaches in noble gas clathrate-like clusters: Stability and thermodynamics

R Yanes-Rodríguez, R Prosmiti - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
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 …

Computational density-functional approaches on finite-size and guest-lattice effects in CO2@ sII clathrate hydrate

A Cabrera-Ramírez, R Yanes-Rodríguez… - The Journal of …, 2021 - pubs.aip.org
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 …

Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches

A Cabrera‐Ramírez, DJ Arismendi‐Arrieta… - …, 2021 - Wiley Online Library
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 …

A Systematic Protocol for Benchmarking Guest–Host Interactions by First‐Principles Computations: Capturing CO2 in Clathrate Hydrates

DJ Arismendi‐Arrieta, Á Valdés… - Chemistry–A European …, 2018 - Wiley Online Library
Clathrate hydrates of CO2 have been proposed as potential molecular materials in tackling
important environmental problems related to greenhouse gases capture and storage …

Confining CO2 inside sI clathrate‐hydrates: The impact of the CO2–water interaction on quantized dynamics

Á Valdés, A Cabrera‐Ramírez… - Journal of computational …, 2023 - Wiley Online Library
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 …

Computational investigations of stable multiple-cage-occupancy He clathrate-like hydrostructures

R Yanes-Rodríguez, R Prosmiti - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
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 …

He inclusion in ice-like and clathrate-like frameworks: A benchmark quantum chemistry study of guest–host interactions

R Yanes-Rodriguez, DJ Arismendi-Arrieta… - Journal of Chemical …, 2020 - ACS Publications
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 …

Structural Stability of the CO2@sI Hydrate: a Bottom‐Up Quantum Chemistry Approach on the Guest‐Cage and Inter‐Cage Interactions

A Cabrera‐Ramírez, DJ Arismendi‐Arrieta… - …, 2020 - Wiley Online Library
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 …

Fully Coupled Quantum Treatment of Nanoconfined Systems: A Water Molecule inside a Fullerene C60

Á Valdés, O Carrillo-Bohórquez… - Journal of Chemical …, 2018 - ACS Publications
We implemented a systematic procedure for treating the quantal rotations by including all
translational and vibrational degrees of freedom for any triatomic bent molecule in any …