Chemistry Archivos - Page 2 Of 25 - Instituto De Física Fundamental

Investigating theoretical and experimental cross sections for elastic electron scattering from isoflurane

Marcelo Castellanos2025-04-28T11:14:35+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

Dynamical effects on the O(3P) + D2 reaction and its impact on the ?-doublet population

Marcelo Castellanos2025-04-28T11:14:34+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

CO2 inside sI clathrate-like cages: Automated construction of neural network/machine learned guest-host potential and quantum spectra computations

Marcelo Castellanos2025-04-28T11:14:28+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

Absolute control over the quantum yield of a photodissociation reaction mediated by nonadiabatic couplings

Marcelo Castellanos2025-04-28T11:14:26+02:00Tags: Chemistry, Multidisciplinary. |

Authors: Sola, Ignacio R.; Garcia-Vela, Alberto Journal: CHEMICAL SCIENCE Publication date: 2024/09/25 DOI: 10.1039/d4sc03235g Abstract: Control of molecular reaction dynamics with laser pulses has been developed in the last decades. Among the different magnitudes whose control has been actively pursued, the branching ratio between different product channels constitutes the clearest signature of quantum control. In [...]

Theoretical study of S plus SH reaction on its ground state HS2(X2A) potential energy surface

Marcelo Castellanos2025-04-28T11:14:26+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

Elastic and electronically inelastic scattering of electrons by the pyrazine molecule

Marcelo Castellanos2025-04-28T11:14:25+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

Low temperature dynamics of H + HeH+? H2+ He reaction: On the importance of long-range interaction

Marcelo Castellanos2025-04-28T11:14:24+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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. [...]

Experimental and theoretical assessment of the enhanced hydrogen adsorption on polycyclic aromatic hydrocarbons upon decoration with alkali metals

Marcelo Castellanos2025-04-28T11:14:18+02:00Tags: Chemistry, Physical; Electrochemistry; Energy & Fuels. |

Authors: Reider, Anna Maria; Kollotzek, Siegfried; Scheier, Paul; Calvo, Florent; Yurtsever, Ersin; Pirani, Fernando; Bartolomei, Massimiliano; Hernandez, Marta I.; Gonzalez-Lezana, Tomas; Campos-Martinez, Jose Journal: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY Publication date: 2024/03/08 DOI: 10.1016/j.ijhydene.2024.01.244 Abstract: Hydrogen storage by physisorption on carbon-based materials is limited by comparatively low adsorption energies. However, decoration of the carbon substrate [...]

Dissociative photoionization of acetaldehyde in the 10.2-19.5 eV VUV range

Marcelo Castellanos2025-04-28T11:14:17+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

Separation of oxygen from nitrogen using a graphdiyne membrane: a quantum-mechanical study

Marcelo Castellanos2025-04-28T11:14:13+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]