Peer-reviewed publications by IFF-CSIC researchers in 2020

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

2021-02-15T11:38:14+01:00Tags: , , , |

Authors: Cabrera-Ramirez, Adriana; Arismendi-Arrieta, Daniel J.; Valdes, Alvaro; Prosmiti, Rita Contribution: Article; Early Access 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) [...]

Femtochemistry under scrutiny: Clocking state-resolved channels in the photodissociation of CH3I in the A-band

2021-02-12T10:08:16+01:00Tags: , , , |

Authors: Murillo-Sanchez, Marta L.; Gonzalez-Vazquez, Jesus; Corrales, Maria E.; de Nelda, Rebeca; Martinez-Nunez, Emilio; Garcia-Vela, Alberto; Banares, Luis Contribution: Article Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2020/01/07 DOI: 10.1063/1.5134473 Abstract: Clocking of electronically and vibrationally state-resolved channels of the fast photodissociation of CH3I in the A-band is re-examined in a combined experimental and theoretical study. [...]

Observation of hydroperoxyethyl formate from the reaction between the methyl Criegee intermediate and formic acid

2021-02-12T10:08:14+01:00Tags: , , , |

Authors: Cabezas, Carlos; Endo, Yasuki Contribution: Article Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2020/01/14 DOI: 10.1039/c9cp05030b Abstract: Rapid reactions of carboxylic acids with Criegee intermediates provide efficient gas phase removal processes and are proposed to trigger the formation of new molecular compounds, which are implicated in the growth of atmospheric aerosols. The new adducts formed [...]

Fast High-Fidelity Quantum Nondemolition Qubit Readout via a Nonperturbative Cross-Kerr Coupling

2021-02-12T10:08:13+01:00Tags: , |

Authors: Dassonneville, R.; Ramos, T.; Milchakov, V.; Planat, L.; Dumur, E.; Foroughi, F.; Puertas, J.; Leger, S.; Bharadwaj, K.; Delaforce, J.; Naud, C.; Hasch-Guichard, W.; Garcia-Ripoll, J. J.; Roch, N.; Buisson, O. Contribution: Article Journal: PHYSICAL REVIEW X Publication date: 2020/02/25 DOI: 10.1103/PhysRevX.10.011045 Abstract: Qubit readout is an indispensable element of any quantum information processor. In [...]

Quantum threshold reflection of He-atom beams from rough surfaces

2021-02-12T10:08:13+01:00Tags: , , |

Authors: Rojas-Lorenzo, G.; Rubayo-Soneira, J.; Miret-Artes, S.; Pollak, E. Contribution: Article Journal: PHYSICAL REVIEW A Publication date: 2020/02/24 DOI: 10.1103/PhysRevA.101.022506 Abstract: Quantum reflection of thermal He atoms from various surfaces (glass slide, GaAs wafer, flat, and structured Cr) at grazing conditions is studied within the elastic close-coupling formalism. Comparison with the experimental results of Zhao et [...]

Tailored graphenic structures directly grown on titanium oxide boost the interfacial charge transfer

2021-02-12T10:08:13+01:00Tags: , , , , |

Authors: Munoz, Roberto; Sanchez-Sanchez, Carlos; Merino, Pablo; Lopez-Elvira, Elena; Munuera, Carmen; Gant, Patricia; Lopez, Maria F.; Castellanos-Gomez, Andres; Angel Martin-Gago, Jose; Garcia-Hernandez, Mar Contribution: Article Journal: APPLIED SURFACE SCIENCE Publication date: 2020/02/28 DOI: 10.1016/j.apsusc.2019.144439 Abstract: The successful application of titanium oxide-graphene hybrids in the fields of photocatalysis, photovoltaics and photodetection strongly depends on the interfacial contact [...]

Closed timelike curves and chronology protection in quantum and classical simulators

2021-02-12T10:08:13+01:00Tags: , , |

Authors: Martin-Vazquez, Gonzalo; Sabin, Carlos Contribution: Article Journal: CLASSICAL AND QUANTUM GRAVITY Publication date: 2020/02/20 DOI: 10.1088/1361-6382/ab5f3f Abstract: In principe, general relativity seems to allow the existence of closed timelike curves (CTC). However, when quantum effects are considered, it is likely that their existence is prevented by some kind of chronological protection mechanism, as Hawking conjectured. [...]

Rotational-state-changing collisions between N-2(+) and Rb at low energies

2021-02-12T10:08:13+01:00Tags: , , |

Authors: Doerfler, A. D.; Yurtsever, E.; Villarreal, P.; Gonzalez-Lezana, T.; Gianturco, F. A.; Willitsch, S. Contribution: Article Journal: PHYSICAL REVIEW A Publication date: 2020/01/16 DOI: 10.1103/PhysRevA.101.012706 Abstract: We present a theoretical study of rotationally elastic and inelastic collisions between molecular nitrogen ions and Rb atoms in the sub-Kelvin temperature regime prevalent in ion-atom hybrid trapping experiments. [...]

Dissipative two-identical-particle systems: diffraction and interference

2021-02-12T10:08:13+01:00Tags: , |

Authors: Mousavi, S. V.; Miret-Artes, S. Contribution: Article Journal: EUROPEAN PHYSICAL JOURNAL PLUS Publication date: 2020/01/17 DOI: 10.1140/epjp/s13360-020-00125-0 Abstract: Interference and diffraction of two-identical-particles are considered in the context of open quantum systems. This theoretical study is carried out within two approaches, the effective time-dependent Hamiltonian due to Caldirola-Kanai (CK) and the Caldeira-Leggett (CL) one where [...]

Integral Cross Sections for Electron-Zinc Scattering over a Broad Energy Range (0.01-5000 eV)

2021-02-12T10:08:13+01:00Tags: , , , |

Authors: McEachran, R. P.; Marinkovic, B. P.; Garcia, G.; White, R. D.; Stokes, P. W.; Jones, D. B.; Brunger, M. J. Contribution: Article Journal: JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA Publication date: 2020/03/01 DOI: 10.1063/1.5135573 Abstract: We report results from the application of our optical potential and relativistic optical potential methods to electron-zinc scattering. The [...]

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