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.

The role of highly vibrationally excited H-2 initiating the nitrogen chemistry Quantum study and 3 sigma – detection of NH emission in the Orion Bar PDR

2022-12-22T11:21:50+01:00Tags: |

Authors: Goicoechea, Javier R.; Roncero, Octavio Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2022/08/31 DOI: 10.1051/0004-6361/202243884 Abstract: The formation of hydrides by gas-phase reactions between H-2 and a heavy element atom is a very selective process. Reactions with ground-state neutral carbon, oxygen, nitrogen, and sulfur atoms are very endoergic and have high energy barriers because the [...]

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 [...]

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