Experimental and theoretical assessment of the enhanced hydrogen adsorption on polycyclic aromatic hydrocarbons upon decoration with alkali metals

2024-03-27T14:34:54+01:00Tags: , |

Authors: Reider, Anna Maria; Kollotzek, Siegfried; Scheier, Paul; Calvo, Florent; Yurtsever, Ersin; Pirani, Fernando; Bartolomei, Massimiliano; Hernandez, Marta I.; Gonzalez-Lezana, Tomas; Campos-Martinez, Jose Journal: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY Publication date: 2024/03/08 DOI: 10.1016/j.ijhydene.2024.01.244 Abstract: Hydrogen storage by physisorption on carbon-based materials is limited by comparatively low adsorption energies. However, decoration of the carbon substrate [...]

Photodissociation of the CH2Br radical: A theoretical study

2024-03-27T14:34:47+01:00Tags: , , , |

Authors: Charfeddine, F.; Zanchet, A.; Yazidi, O.; Cuevas, C. A.; Saiz-Lopez, A.; Banares, L.; Garcia-Vela, A. Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/02/21 DOI: 10.1063/5.0187546 Abstract: Bromine atom (Br) reactions lead to ozone depletion in the troposphere and stratosphere. Photodegradation of bromocarbons is one of the main sources of bromine atoms in the atmosphere. [...]

A kernel-based machine learning potential and quantum vibrational state analysis of the cationic Ar hydride (Ar2H+)

2024-03-27T14:34:44+01:00Tags: , , , |

Authors: Montes de Oca-Estevez, Maria Judit; Valdes, Alvaro; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/02/22 DOI: 10.1039/d3cp05865d Abstract: One of the most fascinating discoveries in recent years, in the cold and low pressure regions of the universe, was the detection of ArH+ and HeH+ species. The identification of such noble gas-containing molecules [...]

Impact of Early Coherences on the Control of Ultrafast Photodissociation Reactions

2024-03-27T14:34:44+01:00Tags: , , , , |

Authors: Arcos, Carlos G.; Garcia-Vela, Alberto; Sola, Ignacio R. Journal: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Publication date: 2024/01/31 DOI: 10.1021/acs.jpclett.3c03430 Abstract: By coherent control, the yield of photodissociation reactions can be maximized, starting in a suitable superposition of vibrational states. In ultrafast processes, the interfering pathways are born from the early vibrational coherences in the [...]

Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T=11.7-177.5 K) and computational (T=10-400 K) kinetic study

2024-03-27T14:34:42+01:00Tags: , , , |

Authors: Gonzalez, Daniel; Canosa, Andre; Martinez-Nunez, Emilio; Fernandez-Ramos, Antonio; Ballesteros, Bernabe; Agundez, Marcelino; Cernicharo, Jose; Jimenez, Elena Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/01/24 DOI: 10.1039/d3cp04944b Abstract: Acetonitrile (CH3CN) is present in the interstellar medium (ISM) in a variety of environments. However, at the ultracold temperatures of the ISM, radical-molecule reactions are not widely [...]

Integral Electron Scattering Cross Sections from N2O for Impact Energies Ranging from 1 to 1000 eV

2024-03-27T14:34:40+01:00Tags: , , , |

Authors: Lozano, Ana I.; Rosado, Jaime; Blanco, Francisco; Limao-Vieira, Paulo; Garcia, Gustavo Journal: JOURNAL OF PHYSICAL CHEMISTRY A Publication date: 2024/01/16 DOI: 10.1021/acs.jpca.3c07708 Abstract: Accurate total cross sections (TCS), within 5%, for electron scattering by N2O molecules have been measured with a magnetically confined electron transmission apparatus for impact energies ranging from 1 to 200 [...]

Dynamical effects on the O(3P) + D2 reaction and its impact on the ?-doublet population

2024-03-27T14:34:40+01:00Tags: , , , |

Authors: Veselinova, A.; Menendez, M.; Gonzalez-Sanchez, L.; Zanchet, A.; Aoiz, F. J.; Jambrina, P. G. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/02/22 DOI: 10.1039/d3cp05510h Abstract: The O(P-3) + D-2 -> OD((2)Pi) + D reaction presents the peculiarity of taking place on two different potential energy surfaces (PESs) of different symmetry, (3)A ' and (3)A [...]

Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T=11.7-177.5 K) and computational (T=10-400 K) kinetic study

2024-03-27T14:34:39+01:00Tags: , , , |

Authors: Gonzalez, Daniel; Canosa, Andre; Martinez-Nunez, Emilio; Fernandez-Ramos, Antonio; Ballesteros, Bernabe; Agundez, Marcelino; Cernicharo, Jose; Jimenez, Elena Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/01/13 DOI: 10.1039/d3cp04944b Abstract: Acetonitrile (CH3CN) is present in the interstellar medium (ISM) in a variety of environments. However, at the ultracold temperatures of the ISM, radical-molecule reactions are not widely [...]

Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal?

2024-03-27T14:34:38+01:00Tags: , , , |

Authors: Yanes-Rodriguez, Raquel; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/01/17 DOI: 10.1039/d3cp05410a Abstract: 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 the multiple cage occupancy effects in the recently discovered He@sII crystal. On [...]

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

2024-03-27T13:58:34+01:00Tags: , , , |

Authors: Yanes-Rodriguez, Raquel; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/06/28 DOI: 10.1039/d3cp00603d Abstract: 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 materials could be explored or new molecules that otherwise do not [...]

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