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

2022-09-08T20:22:00+02:00Tags: |

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 [...]

Discovery of fulvenallene in TMC-1 with the QUIJOTE line survey

2022-07-27T20:22:00+02:00Tags: |

Authors: Cernicharo, J.; Fuentetaja, R.; Agundez, M.; Kaiser, R., I; Cabezas, C.; Marcelino, N.; Tercero, B.; Pardo, J. R.; de Vicente, P. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2022/07/27 DOI: 10.1051/0004-6361/202244399 Abstract: We report the detection of fulvenallene (c-C5H4CCH2) in the direction of TMC-1 with the QUIJOTE(1) line survey. Thirty rotational transitions with K-a = [...]

Unconventional mechanism of virtual-state population through dissipation

2022-07-22T20:22:00+02:00Tags: |

Authors: Vivas-Viana, Alejandro; Gonzalez-Tudela, Alejandro; Sanchez Munoz, Carlos Journal: PHYSICAL REVIEW A Publication date: 2022/07/22 DOI: 10.1103/PhysRevA.106.012217 Abstract: Virtual states are a central concept in quantum mechanics. By definition, the probability of finding a quantum system in a virtual state should be vanishingly small at all times. In contrast to this notion, we report a [...]

Discovery of five cyano derivatives of propene with the QUIJOTE line survey

2022-07-20T20:22:00+02:00Tags: |

Authors: Cernicharo, J.; Fuentetaja, R.; Cabezas, C.; Agundez, M.; Marcelino, N.; Tercero, B.; Pardo, J. R.; de Vicente, P. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2022/07/20 DOI: 10.1051/0004-6361/202244255 Abstract: We report the discovery of five cyano derivatives of propene towards TMC-1 with the QUIJOTE line survey: trans and cis-crotononitrile (t-CH3CHCHCN, c-CH3CHCHCN), methacrylonitrile (CH2C(CH3)CN), and gauche [...]

First detection of AIF line emission towards M-type AGB stars

2022-07-13T20:22:00+02:00Tags: |

Authors: Saberi, M.; Khouri, T.; Velilla-Prieto, L.; Fonfria, J. P.; Vlemmings, W. H. T.; Wedemeyer, S. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2022/07/13 DOI: 10.1051/0004-6361/202141704 Abstract: The nucleosynthesis production of fluorine (F) is still a matter of debate. Asymptotic giant branch (AGB) stars are one of the main candidates for F production. However, their contribution [...]

Topology detection in cavity QED

2022-07-06T20:22:00+02:00Tags: |

Authors: Perez-Gonzalez, Beatriz; Gomez-Leon, Alvaro; Platero, Gloria Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/07/06 DOI: 10.1039/d2cp01806c Abstract: We explore the physics of topological lattice models immersed in c-QED architectures for arbitrary coupling strength with the photon field. We propose the use of the cavity transmission as a topological marker and study its behaviour. For [...]

Molecular hydrogen isotope separation by a graphdiyne membrane: a quantum-mechanical study

2022-07-06T20:22:00+02:00Tags: |

Authors: Garcia-Arroyo, Esther; Campos-Martinez, Jose; Bartolomei, Massimiliano; Pirani, Fernando; Hernandez, Marta I. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/07/06 DOI: 10.1039/d2cp01044e Abstract: Graphdiyne (GDY) has emerged as a very promising two-dimensional (2D) membrane for gas separation technologies. One of the most challenging goals is the separation of deuterium (D-2) and tritium (T-2) from a [...]

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