Authors: Pollak, E.; Roncin, P.; Allison, W.; Miret-Artes, S. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/10/09 DOI: 10.1039/d4cp02183e Abstract: Using semiclassical methods, an analytical approach to describe grazing incidence scattering of fast atoms (GIFAD) from surfaces is described. First, we consider a model with a surface corrugated in the scattering plane, which includes the [...]

Authors: Prosmiti, Rita; Gonzalez-Lezana, Tomas Journal: CHEMPHYSCHEM Publication date: 2024/07/02 DOI: 10.1002/cphc.202400207 Abstract: The contributions in this special theme collection, in honor to Prof. P. Villarreal, cover a broad variety of computational methodologies and experimental techniques, containing studies on gas phase, clusters and condensed phase systems. image

Authors: Molpeceres, German; Tsuge, Masashi; Furuya, Kenji; Watanabe, Naoki; San Andres, David; Rivilla, Victor M.; Colzi, Laura; Aikawa, Yuri Journal: JOURNAL OF PHYSICAL CHEMISTRY A Publication date: 2024/05/06 DOI: 10.1021/acs.jpca.3c08286 Abstract: The recent discovery of the nature and behavior of carbon atoms interacting with interstellar ices has prompted a number of investigations on the chemistry [...]

Authors: Menendez, Marta; Veselinova, Anzhela; Zanchet, Alexandre; Jambrina, Pablo G.; Aoiz, F. Javier Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/07/05 DOI: 10.1039/d4cp01711k Abstract: We present here extensive calculations of the O(P-3) + H-2 and O(P-3) + D-2 reaction dynamics spanning the temperature range from 200 K to 2500 K. The calculations have been carried [...]

Authors: Lozano, Ana Isabel; Kumar, Sarvesh; Pereira, Pedro J. S.; Kerkeni, Boutheina; Garcia, Gustavo; Limao-Vieira, Paulo Journal: CHEMPHYSCHEM Publication date: 2024/07/15 DOI: 10.1002/cphc.202400314 Abstract: Dissociative electron transfer in collisions between neutral potassium atoms and neutral ethanol molecules yields mainly OH-, followed by C2H5O-, O-, CH3- and CH2-. The dynamics of negative ions have been investigated [...]

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 [...]

Authors: Krupka, Katarzyna M.; de Lara-Castells, Maria Pilar Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/10/09 DOI: 10.1039/d4cp03271c Abstract: The concept of fluxionality has been invoked to explain the enhanced catalytic properties of atomically precise metal clusters of subnanometer size. Cu-3 isolated in the gas phase is a classical case of a fluxional metal cluster [...]

Authors: Konings, Maarten; Gonzalez-Lezana, Tomas; Camps, Simen; Loreau, Jerome Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/08/28 DOI: 10.1039/d4cp02179g Abstract: In this work we present new state-to-state integral scattering cross sections and initial-state selected rate coefficients for the Ar-36 (S-1) + H-2(+) (X-2 Sigma(+)(g),v = 0,j) reactive system for collision energies up to 0.1 eV [...]

Authors: Jara-Toro, Rafael A.; Roncero, Octavio; Lique, Francois Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/08/14 DOI: 10.1039/d4cp01902d Abstract: CH+ was the first molecular ion identified in the interstellar medium and is found to be ubiquitous in interstellar clouds. However, its formation and destruction paths are not well understood, especially at low temperatures. A new [...]