Authors: Castro-Gomez, L. Beatriz; Campos-Martínez, José; Hernández, 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 [...]
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: Valdes, Alvaro; Cabrera-Ramirez, Adriana; Prosmiti, Rita Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY Publication date: 2023/06/30 DOI: 10.1002/jcc.27110 Abstract: We report new results on the translational-rotational (T-R) states of the CO2 molecule inside the sI clathrate-hydrate cages. We adopted the multiconfiguration time-dependent Hartree methodology to solve the nuclear molecular Hamiltonian, and to address issues on the [...]
Authors: Velilla-Prieto, L.; Fonfria, J. P.; Agundez, M.; Castro-Carrizo, A.; Guelin, M.; Quintana-Lacaci, G.; Cherchneff, I.; Joblin, C.; McCarthy, M. C.; Martin-Gago, J. A.; Cernicharo, J. Journal: NATURE Publication date: 2023/05/25 DOI: 10.1038/s41586-023-05917-9 Abstract: During their thermally pulsing phase, asymptotic giant branch (AGB) stars eject material that forms extended dusty envelopes(1). Visible polarimetric imaging found [...]
Authors: Ruiz-Lapuente, Pilar Journal: FRONTIERS IN ASTRONOMY AND SPACE SCIENCES Publication date: 2023/03/16 DOI: 10.3389/fspas.2023.1112880 Abstract: At the 450 years anniversary of its observation, the supernova named after Tycho Brahe, SN 1572, can be explained in the terms used nowadays to characterize Type Ia supernovae (SNe Ia). By assembling the records of the observations made [...]
Authors: Vega, C.; Porras, D.; Gonzalez-Tudela, A. Journal: PHYSICAL REVIEW RESEARCH Publication date: 2023/04/17 DOI: 10.1103/PhysRevResearch.5.023031 Abstract: Topological insulators feature a number of topologically protected boundary modes linked to the value of their bulk invariant. While in one-dimensional systems the boundary modes are zero dimensional and localized, in two-dimensional topological insulators the boundary modes are [...]
Authors: Cabezas, Carlos; Kawashima, Yoshiyuki; Bermudez, Celina; Usami, Tsuyoshi; Hirota, Eizi; Cernicharo, Jose Journal: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY Publication date: 2023/04/15 DOI: 10.1016/j.saa.2023.122353 Abstract: A peptide linkage -(C--O)NH- containing molecule, N-ethylformamide, was investigated by rotational spec-troscopy in order to determine the molecular constants of its highest-energy conformer, cis -ac. Its rotational spectrum [...]
Authors: Mousavi, S., V; Miret-Artes, S. Journal: JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL Publication date: 2022/11/25 DOI: 10.1088/1751-8121/aca36e Abstract: Decoherence is a well established process for the emergence of classical mechanics in open quantum systems. However, it can have two different origins or mechanisms depending on the dynamics one is considering, speaking then about intrinsic [...]
Authors: Cabrera-Ramirez, Adriana; Prosmiti, Rita Journal: JOURNAL OF PHYSICAL CHEMISTRY C Publication date: 2022/09/08 DOI: 10.1021/acs.jpcc.2c04140 Abstract: We performed first-principles computations to investigate the complex interplay of molecular interaction energies in determining the lattice structure and stability of CO2@sH clathrate hydrates. Density functional theory computations using periodic boundary conditions were employed to characterize energetics and [...]
Authors: Amorim, R. A. A.; Diniz, A. C.; Oliveira, C. B.; Oliveira Junior, O. L.; Jones, D. B.; Blanco, F.; Garcia, G.; Brunger, M. J.; Lopes, M. C. A. Journal: EUROPEAN PHYSICAL JOURNAL D Publication date: 2022/11/01 DOI: 10.1140/epjd/s10053-022-00537-w Abstract: In this work, the mass spectrum (MS) and the appearance energies (AEs) of the ionic [...]
