Chemistry Archivos - Page 4 Of 25 - Instituto De Física Fundamental

A high-level ab initio study of the photodissociation of acetaldehyde

Marcelo Castellanos2025-04-28T11:13:47+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Jaddi, A.; Marakchi, K.; Zanchet, A.; Garcia-Vela, A. Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/01/14 DOI: 10.1063/5.0207362 Abstract: Acetaldehyde is a very relevant atmospheric species whose photodissociation has been extensively studied in the first absorption band both experimentally and theoretically. Very few works have been reported on acetaldehyde photodissociation at higher excitation energies. [...]

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

Marcelo Castellanos2025-04-28T11:13:37+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

The role of Na decoration on the hydrogen adsorption on coronene: A combined experimental and computational study

Marcelo Castellanos2025-04-28T11:13:33+02:00Tags: Chemistry, Physical; Electrochemistry; Energy & Fuels. |

Authors: Garcia-Arroyo, Esther; Reider, Anna Maria; Kollotzek, Siegfried; Foitzik, Florian; Campos-Martinez, Jose; Bartolomei, Massimiliano; Pirani, Fernando; Hernandez, Marta I.; Mella, Massimo; Scheier, Paul Journal: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY Publication date: 2024/09/19 DOI: 10.1016/j.ijhydene.2024.07.425 Abstract: Functionalizing carbon-based materials with metal atoms has been proposed as an effective method to enhance the adsorption of hydrogen molecules [...]

Quantum study of the CH3+ photodissociation in full-dimensional neural network potential energy surfaces

Marcelo Castellanos2025-04-28T11:13:23+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: del Mazo-Sevillano, Pablo; Aguado, Alfredo; Goicoechea, Javier R.; Roncero, Octavio Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/05/14 DOI: 10.1063/5.0206895 Abstract: CH3+, a cornerstone intermediate in interstellar chemistry, has recently been detected for the first time by using the James Webb Space Telescope. The photodissociation of this ion is studied here. Accurate explicitly correlated [...]

Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+?H3+ + H reaction: application to plasma modelling

Marcelo Castellanos2025-04-28T11:13:23+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: del Mazo-Sevillano, P.; Felix-Gonzalez, D.; Aguado, A.; Sanz-Sanz, C.; Kwon, D. -H.; Roncero, O. Journal: MOLECULAR PHYSICS Publication date: 2024/01/17 DOI: 10.1080/00268976.2023.2183071 Abstract: The title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of H-2(+) reactant. A new potential energy surface [...]

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

Marcelo Castellanos2025-04-28T11:13:22+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

An Ab Initio Journey toward the Molecular-Level Understanding and Predictability of Subnanometric Metal Clusters

Marcelo Castellanos2025-04-28T11:13:19+02:00Tags: Chemistry, Multidisciplinary. , Physical; Nanoscience & Nanotechnology; Materials Science|

Authors: de Lara-Castells, Maria Pilar Journal: SMALL STRUCTURES Publication date: 2024/06/30 DOI: 10.1002/sstr.202400147 Abstract: Current advances in synthesizing and characterizing atomically precise monodisperse metal clusters (AMCs) at the subnanometer scale have opened up new possibilities in quantum materials research. Their quantizied molecule-like electronic structure showcases unique stability, and physical and chemical properties differentiate them from [...]

Photodissociation of the CH2Cl radical: A high-level ab initio study

Marcelo Castellanos2025-04-28T11:13:17+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Charfeddine, F.; Yazidi, O.; Zanchet, A.; Banares, L.; Garcia-Vela, A. Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/12/21 DOI: 10.1063/5.0243800 Abstract: Photodissociation of the CH2Cl radical is investigated by using high-level multireference configuration interaction ab initio methods, including the spin-orbit coupling. All possible fragmentation pathways, namely, CH2Cl + h nu -> CH2 + Cl, [...]

Photodissociation of the CH2Br radical: A theoretical study

Marcelo Castellanos2025-04-28T11:13:17+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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. [...]

Rotational spectra of five cyano derivatives of fluorene

Marcelo Castellanos2025-04-28T11:13:08+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Cabezas, Carlos; Janeiro, Jesus; Steber, Amanda L.; Perez, Dolores; Bermudez, Celina; Guitian, Enrique; Lesarri, Alberto; Cernicharo, Jose Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/09/18 DOI: 10.1039/d4cp01924e Abstract: The recent interstellar detection of individual polycyclic aromatic hydrocarbons (PAHs) in the dense molecular cloud TMC-1 brings interest in related species that could be present in [...]