Authors: Rubio-Lago, Luis; Chicharro, David V.; Poullain, Sonia Marggi; Zanchet, Alexandre; Koumarianou, Greta; Glodic, Pavle; Samartzis, Peter C.; Garcia-Vela, Alberto; Banares, Luis Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/04/26 DOI: 10.1039/d2cp05082j Abstract: The site-specific hydrogen-atom elimination mechanism previously reported for photoexcited ethyl radicals (CH3CH2) [D. V. Chicharro et al., Chem. Sci., 2019, 10, 6494] [...]

Authors: Recio, Pedro; Cachon, Javier; Zanchet, Alexandre; Poullain, Sonia Marggi; Banares, Luis Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2023/06/21 DOI: 10.1063/5.0152993 Abstract: The photodissociation dynamics of methylamine (CH3NH2) upon excitation in the blue edge of the first absorption A-band, in the 198-203 nm range, are investigated by means of nanosecond pump-probe laser pulses and [...]

Authors: Pollak, Eli; Miret-Artes, Salvador Journal: CHEMPHYSCHEM Publication date: 2023/08/15 DOI: 10.1002/cphc.202300272 Abstract: In this short review, we provide an update of recent developments in Kramers' theory of reaction rates. After a brief introduction stressing the importance of this theory initially developed for chemical reactions, we briefly present the main theoretical formalism starting from the [...]

Authors: Mitrushchenkov, Akexander O. O.; de Lara-Castells, Maria Pilar Journal: CHEMPHYSCHEM Publication date: 2023/08/15 DOI: 10.1002/cphc.202300317 Abstract: Novel highly selective synthesis techniques have enable the production of atomically precise monodisperse metal clusters (AMCs) of subnanometer size. These AMCs exhibit 'molecule-like' structures that have distinct physical and chemical properties, significantly different from those of nanoparticles and [...]

Authors: Lushchikova, O. V.; Reichegger, J.; Kollotzek, S.; Zappa, F.; Mahmoodi-Darian, M.; Bartolomei, M.; Campos-Martinez, J.; Gonzalez-Lezana, T.; Pirani, F.; Scheier, P. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/09/27 DOI: 10.1039/d3cp03452f Abstract: Multiply charged superfluid helium nanodroplets are utilized to facilitate the growth of cationic copper clusters (Cun+, where n = 1-8) that are [...]

Authors: Hong, Qizhen; Storchi, Loriano; Sun, Quanhua; Bartolomei, Massimiliano; Pirani, Fernando; Coletti, Cecilia Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Publication date: 2023/11/26 DOI: 10.1021/acs.jctc.3c01103 Abstract: [Storchi, Loriano; Coletti, Cecilia] Univ Gabriele Annunzio Chieti Pescara, Dipartimento Farm, I-66100 Chieti, Italy; [Hong, Qizhen; Sun, Quanhua] Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas [...]

Authors: Kollotzek, Siegfried; Campos-Martinez, Jose; Bartolomei, Massimiliano; Pirani, Fernando; Tiefenthaler, Lukas; Hernandez, Marta I.; Lazaro, Teresa; Zunzunegui-Bru, Eva; Gonzalez-Lezana, Tomas; Breton, Jose; Hernandez-Rojas, Javier; Echt, Olof; Scheier, Paul Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/06/15 DOI: 10.1039/d3cp90119j Abstract:

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 [...]