Experimental and theoretical studies of the N(D-2) + H-2 and D-2 reactions

2021-04-05T18:33:34+02:00Tags: , , , |

Authors: Nuñez-Reyes, Dianailys; Bray, Cedric; Hickson, Kevin M.; Larregaray, Pascal; Bonnet, Laurent; Gonzalez-Lezana, Tomas Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2020/11/07 DOI: 10.1039/d0cp03971c Abstract: This study reports the results of an experimental and theoretical investigation of the N(D-2) + H-2 and N(D-2) + D-2 reactions at room temperature and below. On the experimental side, [...]

Rotational spectrum and internal dynamics of the hydrogen-bonded pyrrole-pyridine aromatic pair

2021-04-05T18:33:24+02:00Tags: |

Authors: Cabezas, Carlos; Peña, Isabel; Caminati, Walther Journal: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY Publication date: 2021/02/11 DOI: 10.1016/j.saa.2020.119320 Abstract: Non-covalent interactions determine the three-dimensional structure and activity of biological molecules. In this work, the pyrrole-pyridine complex considered as a model of the N-H center dot center dot center dot N hydrogen-bonded Watson-Crick base [...]

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

2021-04-05T18:33:10+02:00Tags: , , , , |

Authors: Cabrera-Ramirez, Adriana; Arismendi-Arrieta, Daniel J.; Valdes, Alvaro; Prosmiti, Rita Journal: CHEMPHYSCHEM Publication date: 2020/11/01 DOI: 10.1002/cphc.202000753 Abstract: 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 between the interaction energy components (van der Waals, hydrogen bonds) present on such [...]

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