The Electron–Phonon Interaction at Vicinal Metal Surfaces Measured with Helium Atom Scattering

2023-11-30T18:37:13+01:00Tags: , , , |

Authors: Benedek, Giorgio; Miret-Artés, Salvador; Manson, Joseph R.; Toennies, Jan P. Journal: Nanomaterials Publication date: 2023/11/22 DOI: 10.3390/nano13232997 Abstract: Recently, it was demonstrated that inelastic helium atom scattering from conducting surfaces provides a direct measurement of the surface electron–phonon coupling constant (mass enhancement factor λ) via the temperature or the incident wave vector dependence of [...]

Molecular Oxygen Trimer: Multiplet Structures and Stability Copy

2023-11-30T18:25:14+01:00Tags: , , , |

Authors: Castro-Gomez, L. Beatriz; Campos-Martínez, José; Hernández, Marta I.; Hernandez-Lamoneda, Ramon Journal: CHEMPHYSCHEM Publication date: 2023/10/05 DOI: 10.1002/cphc.202300387 Abstract: We present a detailed theoretical study of the molecular oxygen trimer where the potential energy surfaces of the seven multiplet states have been calculated by means of a pair approximation with very accurate dimer ab initio [...]

Detection of a C4 Criegee Intermediate: Fourier-Transform Microwave Spectroscopy of Methacrolein Oxide

2023-11-30T18:13:50+01:00Tags: , , , |

Authors: Endo, Yasuki; Chung, Chen-An; Witek, Henryk A.; Cabezas, Carlos; Lee, Yuan-Pern Journal: JOURNAL OF PHYSICAL CHEMISTRY A Publication date: 2023/10/10 DOI: 10.1021/acs.jpca.3c05553 Abstract: Pure rotational transitions of methacrolein oxide (MACRO) were observed by Fourier-transform microwave spectroscopy. Among the four low-lying conformers existing within an energy window of 3 kcal/mol, only the lowest-energy conformer, the [...]

Confining CO2 inside sI clathrate-hydrates: The impact of the CO2-water interaction on quantized dynamics

2023-09-28T16:57:42+02:00Tags: , , , |

Authors: Valdes, Alvaro; Cabrera-Ramirez, Adriana; Prosmiti, Rita Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY Publication date: 2023/06/30 DOI: 10.1002/jcc.27110 Abstract: We report new results on the translational-rotational (T-R) states of the CO2 molecule inside the sI clathrate-hydrate cages. We adopted the multiconfiguration time-dependent Hartree methodology to solve the nuclear molecular Hamiltonian, and to address issues on the [...]

Atmospheric molecular blobs shape up circumstellar envelopes of AGB stars

2023-09-28T15:34:01+02:00Tags: , , , |

Authors: Velilla-Prieto, L.; Fonfria, J. P.; Agundez, M.; Castro-Carrizo, A.; Guelin, M.; Quintana-Lacaci, G.; Cherchneff, I.; Joblin, C.; McCarthy, M. C.; Martin-Gago, J. A.; Cernicharo, J. Journal: NATURE Publication date: 2023/05/25 DOI: 10.1038/s41586-023-05917-9 Abstract: During their thermally pulsing phase, asymptotic giant branch (AGB) stars eject material that forms extended dusty envelopes(1). Visible polarimetric imaging found [...]

On the nature of Tycho Brahe’s supernova

2023-06-26T14:02:33+02:00Tags: |

Authors: Ruiz-Lapuente, Pilar Journal: FRONTIERS IN ASTRONOMY AND SPACE SCIENCES Publication date: 2023/03/16 DOI: 10.3389/fspas.2023.1112880 Abstract: At the 450 years anniversary of its observation, the supernova named after Tycho Brahe, SN 1572, can be explained in the terms used nowadays to characterize Type Ia supernovae (SNe Ia). By assembling the records of the observations made [...]

Topological multimode waveguide QED

2023-06-26T13:38:09+02:00Tags: , |

Authors: Vega, C.; Porras, D.; Gonzalez-Tudela, A. Journal: PHYSICAL REVIEW RESEARCH Publication date: 2023/04/17 DOI: 10.1103/PhysRevResearch.5.023031 Abstract: Topological insulators feature a number of topologically protected boundary modes linked to the value of their bulk invariant. While in one-dimensional systems the boundary modes are zero dimensional and localized, in two-dimensional topological insulators the boundary modes are [...]

The conformational behavior of N-ethylformamide as observed by rotational spectroscopy and quantum chemistry

2023-06-26T13:37:21+02:00Tags: |

Authors: Cabezas, Carlos; Kawashima, Yoshiyuki; Bermudez, Celina; Usami, Tsuyoshi; Hirota, Eizi; Cernicharo, Jose Journal: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY Publication date: 2023/04/15 DOI: 10.1016/j.saa.2023.122353 Abstract: A peptide linkage -(C--O)NH- containing molecule, N-ethylformamide, was investigated by rotational spec-troscopy in order to determine the molecular constants of its highest-energy conformer, cis -ac. Its rotational spectrum [...]

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 [...]

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