An improved set of electron-THFA cross sections refined through a neural network-based analysis of swarm data

2021-10-27T10:46:55+02:00Tags: , , , |

Authors: Stokes, P. W.; Foster, S. P.; Casey, M. J. E.; Cocks, D. G.; Gonzalez-Magana, O.; de Urquijo, J.; Garcia, G.; Brunger, M. J.; White, R. D. Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2021/02/28 DOI: 10.1063/5.0043759 Abstract: We review experimental and theoretical cross sections for electron transport in alpha -tetrahydrofurfuryl alcohol (THFA) and, in [...]

Ultraviolet Laser Pulses with Multigigahertz Repetition Rate and Multiwatt Average Power for Fast Trapped-Ion Entanglement Operations

2021-10-27T10:46:55+02:00Tags: , |

Authors: Hussain, M., I; Heinrich, D.; Guevara-Bertsch, M.; Torrontegui, E.; Garcia-Ripoll, J. J.; Roos, C. F.; Blatt, R. Journal: PHYSICAL REVIEW APPLIED Publication date: 2021/02/23 DOI: 10.1103/PhysRevApplied.15.024054 Abstract: The conventional approach to perform two-qubit gate operations in trapped ions relies on exciting the ions on motional sidebands with laser light, which is an inherently slow [...]

Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches

2021-10-27T10:46:55+02:00Tags: , , , |

Authors: Cabrera-Ramirez, Adriana; Arismendi-Arrieta, Daniel J.; Valdes, Alvaro; Prosmiti, Rita Journal: CHEMPHYSCHEM Publication date: 2021/02/16 DOI: 10.1002/cphc.202001035 Abstract: The formation of specific clathrate hydrates and their transformation at given thermodynamic conditions depends on the interactions between the guest molecule/s and the host water lattice. Understanding their structural stability is essential to control structure-property relations involved [...]

Structural Stability of the CO2@sI Hydrate: a Bottom-Up Quantum Chemistry Approach on the Guest-Cage and Inter-Cage Interactions

2021-04-05T18:33:10+02:00Tags: , , , , |

Authors: Cabrera-Ramirez, Adriana; Arismendi-Arrieta, Daniel J.; Valdes, Alvaro; Prosmiti, Rita Journal: CHEMPHYSCHEM Publication date: 2020/11/01 DOI: 10.1002/cphc.202000753 Abstract: Through reliable first-principles computations, we have demonstrated the impact of CO2 molecules enclathration on the stability of sI clathrate hydrates. Given the delicate balance between the interaction energy components (van der Waals, hydrogen bonds) present on such [...]

Rotational spectrum and internal dynamics of the hydrogen-bonded pyrrole-pyridine aromatic pair

2021-04-05T18:33:24+02:00Tags: |

Authors: Cabezas, Carlos; Peña, Isabel; Caminati, Walther Journal: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY Publication date: 2021/02/11 DOI: 10.1016/j.saa.2020.119320 Abstract: Non-covalent interactions determine the three-dimensional structure and activity of biological molecules. In this work, the pyrrole-pyridine complex considered as a model of the N-H center dot center dot center dot N hydrogen-bonded Watson-Crick base [...]

Experimental and theoretical studies of the N(D-2) + H-2 and D-2 reactions

2021-04-05T18:33:34+02:00Tags: , , , |

Authors: Nuñez-Reyes, Dianailys; Bray, Cedric; Hickson, Kevin M.; Larregaray, Pascal; Bonnet, Laurent; Gonzalez-Lezana, Tomas Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2020/11/07 DOI: 10.1039/d0cp03971c Abstract: This study reports the results of an experimental and theoretical investigation of the N(D-2) + H-2 and N(D-2) + D-2 reactions at room temperature and below. On the experimental side, [...]

Energy exchange rate coefficients from vibrational inelastic O-2(Sigma g-3) + O-2(Sigma g-3) collisions on a new spin-averaged potential energy surface

2021-10-27T10:46:55+02:00Tags: , , , |

Authors: Hong, Qizhen; Sun, Quanhua; Pirani, Fernando; Valentin-Rodriguez, Monica A.; Hernandez-Lamoneda, Ramon; Coletti, Cecilia; Hernandez, Marta I.; Bartolomei, Massimiliano Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2021/02/14 DOI: 10.1063/5.0041244 Abstract: A new spin-averaged potential energy surface (PES) for non-reactive O-2(Sigma g-3) + O-2(Sigma g-3) collisions is presented. The potential is formulated analytically according to the [...]

A study of C4H3N isomers in TMC-1: Line by line detection of HCCCH2CN

2021-10-27T10:46:55+02:00Tags: |

Authors: Marcelino, N.; Tercero, B.; Agundez, M.; Cernicharo, J. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2021/02/12 DOI: 10.1051/0004-6361/202040177 Abstract: We present Yebes 40 m telescope observations of the three most stable C4H3N isomers towards the cyanopolyyne peak of TMC-1. We have detected 13 transitions from CH3C3N (A and E species), 16 lines from CH2CCHCN, and [...]

11 de Febrero

2021-02-08T10:04:38+01:00Tags: , , |

El 11 de febrero se celebra el Día Internacional de la Mujer y la Niña en la Ciencia. Esta iniciativa, que ofrece información y organiza actividades en todo el país (accesible desde su página web), cuenta, un año más, con la participación de nuestra compañera, Marta Hernández, en varias actividades dirigidas a estudiantes. En esta [...]

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