Confining CO2 inside sI clathrate-hydrates: The impact of the CO2-water interaction on quantized dynamics

2023-09-28T16:57:42+02:00Tags: , , , |

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 [...]

Atmospheric molecular blobs shape up circumstellar envelopes of AGB stars

2023-09-28T15:34:01+02:00Tags: , , , |

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 [...]

On the nature of Tycho Brahe’s supernova

2023-06-26T14:02:33+02:00Tags: |

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 [...]

Topological multimode waveguide QED

2023-06-26T13:38:09+02:00Tags: , |

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 [...]

The conformational behavior of N-ethylformamide as observed by rotational spectroscopy and quantum chemistry

2023-06-26T13:37:21+02:00Tags: |

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 [...]

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 [...]

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

2022-12-22T11:28:02+01:00Tags: , , , |

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 [...]

QUANTUM COMPUTING Optimal simulation of quantum dynamics

2022-12-22T11:25:52+01:00Tags: , |

Authors: Tagliacozzo, Luca Journal: NATURE PHYSICS Publication date: 2022/08/08 DOI: 10.1038/s41567-022-01696-8 Abstract: Tensor networks are mathematical structures that efficiently compress the data required to describe quantum systems. An algorithm for the optimal simulation of quantum dynamics based on tensor networks has now been implemented on a trapped-ion processor.

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