Space and laboratory observation of the deuterated cyanomethyl radical HDCCN

2022-04-05T17:41:19+02:00Tags: |

Authors: Cabezas, C.; Endo, Y.; Roueff, E.; Marcelino, N.; Agundez, M.; Tercero, B.; Cernicharo, J. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2021/01/29 DOI: 10.1051/0004-6361/202040210 Abstract: Our observations of TMC-1 with the Yebes 40 m radio telescope in the 31.0-50.3 GHz range allowed us to detect a group of unidentified lines, showing a complex line pattern [...]

Computational density-functional approaches on finite-size and guest-lattice effects in CO2@sII clathrate hydrate

2021-01-28T20:21:00+01:00Tags: , , , |

Authors: Cabrera-Ramirez, Adriana; Yanes-Rodriguez, Raquel; Prosmiti, Rita Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2021/01/28 DOI: 10.1063/5.0039323 Abstract: We performed first-principles computations to investigate guest-host/host-host effects on the encapsulation of the CO2 molecule in sII clathrate hydrates from finite-size clusters up to periodic 3D crystal lattice systems. Structural and energetic properties were first computed for [...]

Computational density-functional approaches on finite-size and guest-lattice effects in CO2@sII clathrate hydrate

2022-04-04T17:53:05+02:00Tags: , , , |

Authors: Cabrera-Ramirez, Adriana; Yanes-Rodriguez, Raquel; Prosmiti, Rita Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2021/01/28 DOI: 10.1063/5.0039323 Abstract: We performed first-principles computations to investigate guest-host/host-host effects on the encapsulation of the CO2 molecule in sII clathrate hydrates from finite-size clusters up to periodic 3D crystal lattice systems. Structural and energetic properties were first computed for [...]

Quantum Electrodynamics in a Topological Waveguide

2022-04-05T17:41:19+02:00Tags: , |

Authors: Kim, Eunjong; Zhang, Xueyue; Ferreira, Vinicius S.; Banker, Jash; Iverson, Joseph K.; Sipahigil, Alp; Bello, Miguel; Gonzalez-Tudela, Alejandro; Mirhosseini, Mohammad; Painter, Oskar Journal: PHYSICAL REVIEW X Publication date: 2021/01/25 DOI: 10.1103/PhysRevX.11.011015 Abstract: While designing the energy-momentum relation of photons is key to many linear, nonlinear, and quantum optical phenomena, a new set of light-matter [...]

Nuestra compañera, Beatriz Gato, en el diario “El País”

2021-01-22T09:23:40+01:00Tags: , |

Beatriz Gato, investigadora del IFF-CSIC, acaba de publicar un artículo en el diario "El País" en el que analiza la posibilidad de la creación de campos gravitatorios. Se trata de una colaboración en la sección Nosotras respondemos, un consultorio científico semanal en el que investigadoras de la AMIT (Asociación de Mujeres Investigadoras y Tecnólogas) responden a [...]

Site-specific hydrogen-atom elimination in photoexcited alkyl radicals

2022-04-05T17:41:19+02:00Tags: , , , |

Authors: Chicharro, David, V; Zanchet, Alexandre; Bouallagui, Aymen; Rubio-Lago, Luis; Garcia-Vela, Alberto; Banares, Luis; Marggi Poullain, Sonia Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2021/01/21 DOI: 10.1039/d0cp05410k Abstract: A prompt site-specific hydrogen-atom elimination from the a-carbon atom (C-alpha) has been recently reported to occur in the photodissociation of ethyl radicals following excitation at 201 nm [...]

DpgC-Catalyzed Peroxidation of 3,5-Dihydroxyphenylacetyl-CoA (DPA-CoA): Insights into the Spin-Forbidden Transition and Charge Transfer Mechanisms**

2021-03-08T19:29:01+01:00Tags: , |

Authors: Ortega, Pablo; Zanchet, Alexandre; Sanz-Sanz, Cristina; Gomez-Carrasco, Susana; Gonzalez-Sanchez, Lola; Jambrina, Pablo G. Journal: CHEMISTRY-A EUROPEAN JOURNAL Publication date: 2021/01/21 DOI: 10.1002/chem.202002993 Abstract: Despite being a very strong oxidizing agent, most organic molecules are not oxidized in the presence of O-2 at room temperature because O-2 is a diradical whereas most organic molecules are [...]

Statistical investigations of the S(D-1) plus HD reaction in the quantum regime

2022-04-05T17:41:19+02:00Tags: , , , |

Authors: Gonzalez-Lezana, Tomas; Larregaray, Pascal; Bonnet, Laurent Journal: CHEMICAL PHYSICS LETTERS Publication date: 2021/01/16 DOI: 10.1016/j.cplett.2020.138228 Abstract: The dynamics of the Se (D-1)+HD reaction has been investigated in the low energy regime by means of a statistical quantum method and mean potential phase space theory. Statistical predictions for cross sections down to 10(-4) eV and [...]

Comprehensive rotational study and astronomical search for cyclopropanecarboxaldehyde

2022-04-05T17:41:22+02:00Tags: |

Authors: Cabezas, C.; Neeman, E. M.; Tercero, B.; Bermudez, C.; Cernicharo, J. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2021/01/15 DOI: 10.1051/0004-6361/202039924 Abstract: Context. At least a dozen molecules with a formyl group (HCO) have been observed to date in the interstellar medium (ISM), suggesting that other such species exist and remain to be discovered. However, [...]

Aggregation of coronene: the effect of carboxyl and amine functional groups

2022-04-05T17:41:22+02:00Tags: , , , |

Authors: Correia, C. F. O.; Marques, J. M. C.; Bartolomei, M.; Pirani, F.; Macoas, E.; Martinho, J. M. G. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2021/01/14 DOI: 10.1039/d0cp05447j Abstract: The aggregation of coronene is relevant to understand the formation of carbon nanomaterials, including graphene quantum dots (GQDs) that show exceptional photophysical properties. This article [...]

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