Authors: Garcia-Arroyo, Esther; Campos-Martinez, Jose; Bartolomei, Massimiliano; Hernandez, Marta I.; Pirani, Fernando; Halberstadt, Nadine Journal: CHEMPHYSCHEM Publication date: 2023/10/29 DOI: 10.1002/cphc.202300424 Abstract: Interactions between molecular hydrogen and ions are of interest in cluster science, astrochemistry and hydrogen storage. In dynamical simulations, H-2 molecules are usually modelled as point particles, an approximation that can fail for [...]

Authors: Garcia-Abenza, A.; Lozano, A. I.; Alvarez, L.; Oller, J. C.; Rosado, J.; Blanco, F.; Limao-Vieira, P.; Garcia, G. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/08/02 DOI: 10.1039/d3cp01908j Abstract: In this study, a complete and self-consistent cross section dataset for electron transport simulations through gaseous benzene in the energy range 0.1-1000 eV has been [...]

Authors: Fernandez, Berta; Pi, Marti; de Lara-Castells, Maria Pilar Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/06/28 DOI: 10.1039/d3cp01303k Abstract: Experimental and theoretical work has delivered evidence of the helium nanodroplet-mediated synthesis and soft-landing of metal nanoparticles, nanowires, clusters, and single atoms on solid supports. Recent experimental advances have allowed the formation of charged metal [...]

Authors: Endo, Yasuki; Chung, Chen-An; Witek, Henryk A.; Cabezas, Carlos; Lee, Yuan-Pern Journal: JOURNAL OF PHYSICAL CHEMISTRY A Publication date: 2023/10/10 DOI: 10.1021/acs.jpca.3c05553 Abstract: Pure rotational transitions of methacrolein oxide (MACRO) were observed by Fourier-transform microwave spectroscopy. Among the four low-lying conformers existing within an energy window of 3 kcal/mol, only the lowest-energy conformer, the [...]

Authors: del Mazo-Sevillano, P.; Felix-Gonzalez, D.; Aguado, A.; Sanz-Sanz, C.; Kwon, D. -H.; Roncero, O. Journal: MOLECULAR PHYSICS Publication date: 2023/03/01 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 [...]

Authors: del Mazo-Sevillano, Pablo; Aguado, Alfredo; Zanchet, Alexandre; Roncero, Octavio Journal: CHEMPHYSCHEM Publication date: 2023/08/01 DOI: 10.1002/cphc.202300291 Abstract: The (H 2 ${{}_{2}}$ CO) 2 ${{}_{2}}$ +OH and H 2 ${{}_{2}}$ CO-OH+H 2 ${{}_{2}}$ CO reaction dynamics are studied theoretically for temperatures below 300 K. For this purpose, a full dimension potential energy surface is built, [...]

Authors: de Oca-Estevez, Maria Judit Montes; Darna, Beatriz; Garcia-Ruiz, Borja; Prosmiti, Rita; Gonzalez-Lezana, Tomas; Koner, Debasish Journal: CHEMPHYSCHEM Publication date: 2023/08/11 DOI: 10.1002/cphc.202300450 Abstract: The reactive collision between Ar-36 and the (ArH+)-Ar-36 species has been investigated by means of quantum mechanical (QM), quasiclassical trajectories (QCT) and statistical quantum mechanical (SQM) approaches. Reaction probabilities, cross sections [...]

Authors: Pilar de Lara-Castells, Maria; Puzzarini, Cristina; Bonacic-Koutecky, Vlasta; Lopez-Quintela, M. Arturo; Vajda, Stefan Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/06/07 DOI: 10.1039/d3cp90063k Abstract:

Authors: Carroll, Lenard L.; Moskaleva, Lyudmila V.; de Lara-Castells, Maria Pilar Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/06/15 DOI: 10.1039/d2cp05843j Abstract: Recent advances in synthesis and characterization methods have enabled the controllable fabrication of atomically precise metal clusters (AMCs) of subnanometer size that possess unique physical and chemical properties, yet to be explored. Such [...]

Authors: Castro-Gomez, L. Beatriz; Campos-Martinez, Jose; Hernandez, Marta I.; Hernandez-Lamoneda, Ramon Journal: CHEMPHYSCHEM Publication date: 2023/10/05 DOI: 10.1002/cphc.202300387 Abstract: We present a detailed theoretical study of the molecular oxygen trimer where the potential energy surfaces of the seven multiplet states have been calculated by means of a pair approximation with very accurate dimer ab initio [...]