Different routes to the classical limit of backflow

2023-01-30T17:49:21+01:00Tags: , , |

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 [...]

Modeling of Structure H Carbon Dioxide Clathrate Hydrates: Guest-Lattice Energies, Crystal Structure, and Pressure Dependencies

2023-01-30T17:41:47+01:00Tags: , , |

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 [...]

Mass spectra and appearance energies of cationic fragments for electron ionization of 2-butanol

2023-01-30T17:36:56+01:00Tags: , , |

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 [...]

“Atrévete a ser científica”: el #11F arranca en el IFF-CSIC

2023-02-22T14:11:52+01:00Tags: , , , , , |

Nuestra compañera y vicedirectora del IFF, Marta I. Hernández, participó ayer, 26 de enero, en las charlas sobre la actividad "Atrévete a ser científica" con motivo del inicio del Día internacional de la Mujer y la Niña en la Ciencia. El centro educativo elegido fue el C.E.I.P.S.O. Eugenio Muro que forma parte de la red [...]

Pre-applications open: 11 PhD positions available in the PHYMOL Marie Sklodowska-Curie Doctoral Network!

2023-01-17T10:40:41+01:00Tags: , , , , , , , , , |

The PHYMOL MSCA Doctoral Network offers 11 PhD positions in an ambitious programme of research and training to develope a new generation of researchers in the field of molecular modelling. PHYMOL is led by 12 research and academic institutions as well as 4 industrial enterprises. One of the beneficiaries is CSIC through our institute (Institute [...]

Discovery of interstellar NC4NH+: Dicyanopolyynes are indeed abundant in space

2023-11-30T17:19:18+01:00Tags: |

Authors: Agundez, M.; Cabezas, C.; Marcelino, N.; Fuentetaja, R.; Tercero, B.; de Vicente, P.; Cernicharo, J. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2023/01/01 DOI: 10.1051/0004-6361/202245492 Abstract: The previous detection of two species related to the nonpolar molecule cyanogen (NCCN), its protonated form (NCCNH+) and one metastable isomer (CNCN), in cold dense clouds supported the hypothesis [...]

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