Delving into guest-free and He-filled sI and sII clathrate hydrates: a first-principles computational study

2022-09-19T17:24:47+02:00Tags: , , , |

Authors: Yanes-Rodríguez, R.; Cabrera-Ramírez, A.; Prosmiti, R. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/06/01 DOI: 10.1039/d2cp00701k Abstract: The dynamics of the formation of a specific clathrate hydrate as well as its thermodynamic transitions depend on the interactions between the trapped molecules and the host water lattice. The molecular-level understanding of the different underlying processes [...]

Atom scattering as a probe of the surface electron-phonon interaction at conducting surfaces

2022-09-19T17:24:17+02:00Tags: |

Authors: Manson, J. R.; Benedek, G.; Miret-Artés, S. Journal: SURFACE SCIENCE REPORTS Publication date: 2022/05/01 DOI: 10.1016/j.surfrep.2022.100552 Abstract: An atomic projectile colliding with a surface at kinetic energies in the thermal or hyperthermal range interacts with and is reflected by the electronic density well in front of the first layer of target atoms, and it [...]

Harnessing nonadiabatic excitations promoted by a quantum critical point: Quantum battery and spin squeezing

2022-09-19T17:23:42+02:00Tags: , |

Authors: Abah, O.; De Chiara, G.; Paternostro, M.; Puebla, R. Journal: PHYSICAL REVIEW RESEARCH Publication date: 2022/04/22 DOI: 10.1103/PhysRevResearch.4.L022017 Abstract: Crossing a quantum critical point in finite time challenges the adiabatic condition due to the closing of the energy gap, which ultimately results in the formation of excitations. Such nonadiabatic excitations are typically deemed detrimental [...]

Unraveling the Origin of Symmetry Breaking in H2O@C-60 Endofullerene Through Quantum Computations

2022-06-22T16:42:03+02:00Tags: , , , |

Authors: Carrillo-Bohorquez, Orlando; Valdes, Alvaro; Prosmiti, Rita Journal: CHEMPHYSCHEM Publication date: 2022/03/14 DOI: 10.1002/cphc.202200034 Abstract: We explore the origin of the anomalous splitting of the 1(01) levels reported experimentally for the H2O@C-60 endofullerene, in order to give some insight about the physical interpretations of the symmetry breaking observed. We performed fully-coupled quantum computations within the [...]

Absolute total electron detachment and relative ionisation cross sections for O-2 (-) collisions with O-2 in the energy range (10-1500 eV)

2022-06-22T16:39:07+02:00Tags: , |

Authors: Guerra, Carlos; Lozano, Ana, I; Mendes, Monica F.; Kumar, Sarvesh; Oller, Juan C.; Limao-Vieira, Paulo; Garcia, Gustavo Journal: PLASMA SOURCES SCIENCE & TECHNOLOGY Publication date: 2022/03/01 DOI: 10.1088/1361-6595/ac4e22 Abstract: Absolute total electron detachment cross for O-2 (-) collisions with O-2 are reported for impact energies ranging from 10 to 1600 eV as measured with [...]

First-principles modelling of the new generation of subnanometric metal clusters: Recent case studies

2022-06-22T16:34:21+02:00Tags: , |

Authors: de Lara-Castells, Maria Pilar Journal: JOURNAL OF COLLOID AND INTERFACE SCIENCE Publication date: 2022/04/06 DOI: 10.1016/j.jcis.2021.12.186 Abstract: The very recent development of highly selective techniques making possible the synthesis and experimental characterization of subnanometric (subnanometer-sized) metal clusters (even single atoms) is pushing our understanding far beyond the present knowledge in materials science, driving these [...]

Ultrastrong Capacitive Coupling of Flux Qubits

2022-04-19T10:21:48+02:00Tags: , |

Authors: Hita-Perez, Maria; Jauma, Gabriel; Pino, Manuel; Garcia-Ripoll, Juan Jose Journal: PHYSICAL REVIEW APPLIED Publication date: 2022/01/24 DOI: 10.1103/PhysRevApplied.17.014028 Abstract: A flux qubit can interact strongly when it is capacitively coupled to other circuit elements. This interaction can be separated into two parts, one acting on the qubit subspaces and one in which excited states [...]

Helium structures around SF5+ and SF6+: novel intermolecular potential and mass spectrometry experiments

2022-04-19T10:18:59+02:00Tags: , , , |

Authors: Zunzunegui-Bru, Eva; Gruber, Elisabeth; Bergmeister, Stefan; Meyer, Miriam; Zappa, Fabio; Bartolomei, Massimiliano; Pirani, Fernando; Villarreal, Pablo; Gonzalez-Lezana, Tomas; Scheier, Paul Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/01/26 DOI: 10.1039/d1cp04725f Abstract: Helium clusters around the recently experimentally observed sulphur hexafluoride SF6+ and sulphur pentafluoride SF5+ ions are investigated using a combined experimental and theoretical [...]

Ultra-deep 31.0-50.3 GHz spectral survey of IRC+10216

2022-04-19T10:15:51+02:00Tags: |

Authors: Pardo, J. R.; Cernicharo, J.; Tercero, B.; Cabezas, C.; Bermudez, C.; Agundez, M.; Gallego, J. D.; Tercero, F.; Gomez-Garrido, M.; de Vicente, P.; Lopez-Perez, J. A. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2022/01/28 DOI: 10.1051/0004-6361/202142263 Abstract: Context. The carbon-rich envelope of the asymptotic giant branch star CW Leo, IRC+10216, is one of the richest [...]

Frequency-resolved photon correlations in cavity optomechanics

2021-10-28T11:16:34+02:00Tags: , |

Authors: Schmidt, M. K.; Esteban, R.; Giedke, G.; Aizpurua, J.; Gonzalez-Tudela, A. Journal: QUANTUM SCIENCE AND TECHNOLOGY Publication date: 2021/06/11 DOI: 10.1088/2058-9565/abe569 Abstract: Frequency-resolved photon correlations have proven to be a useful resource to unveil nonlinearities hidden in standard observables such as the spectrum or the standard (color-blind) photon correlations. In this manuscript, we analyze [...]

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