Authors: Vukalovic, Jelena; Marinkovic, Bratislav P.; Rosado, Jaime; Blanco, Francisco; Garcia, Gustavo; Maljkovic, Jelena B. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/01/03 DOI: 10.1039/d3cp05052a Abstract: We present a comprehensive analysis of elastic electron scattering from isoflurane in the intermediate energy range of 50-300 eV. This research is motivated by the significant impact of this [...]

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 [...]

Authors: Valdes, Alvaro; Prosmiti, Rita Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/05/14 DOI: 10.1063/5.0210866 Abstract: We present new results on the underlying guest-host interactions and spectral characterization of a CO2 molecule confined in the cages of the sI clathrate hydrate. Such types of porous solids raise computational challenges, as they are of practical interest [...]

Authors: Tak, Anuj; Srikanth, Korutla; Kumar, Abhishek; Koner, Debasish; Gonzalez-Lezana, Tomas; Varandas, A. J. C.; Rao, Tammineni Rajagopala Journal: MOLECULAR PHYSICS Publication date: 2024/06/11 DOI: 10.1080/00268976.2024.2362385 Abstract: In this study, we explore the initial state selected dynamics of the S + SH (X-2 Pi) -> S-2 (X-3 & sum;) + H reaction through the lens [...]

Authors: Silva, Murilo O.; Moreira, Giseli M.; Rosado, Jaime; Blanco, Francisco; Garcia, Gustavo; Bettega, Marcio H. F.; da Costa, Romarly F. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/02/28 DOI: 10.1039/d3cp04619b Abstract: We report on elastic and electronically inelastic integral and differential cross sections as well as ionization and total cross sections for electron collisions [...]

Authors: Sahoo, Jayakrushna; Bossion, Duncan; Gonzalez-Lezana, Tomas; Talbi, Dahbia; Scribano, Yohann Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/10/14 DOI: 10.1063/5.0233558 Abstract: While the growing realization of the importance of long-range interactions is being demonstrated in cold and ultracold bimolecular collision experiments, their influence on one of the most critical ion-neutral reactions has been overlooked. [...]

Authors: Recio, Pedro; Bello, Roger Y.; Garcia, Gustavo A.; Zanchet, Alexandre; Gonzalez-Vazquez, Jesus; Banares, Luis; Poullain, Sonia Marggi Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/08/14 DOI: 10.1039/d4cp01984a Abstract: The valence-shell dissociative photoionization of acetaldehyde has been investigated by means of the photoion photoelectron coincidence technique in conjunction with tuneable synchrotron radiation. The experimental results [...]

Authors: Rafiei, Maryam A.; Campos-Martinez, Jose; Bartolomei, Massimiliano; Pirani, Fernando; Maghari, Ali; Hernandez, Marta I. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/09/25 DOI: 10.1039/d4cp02287d Abstract: Efficient separation of oxygen and nitrogen from air is a process of great importance for many industrial and medical applications. Two-dimensional (2D) membranes are very promising materials for separation [...]

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