Publications 20192022-10-28T16:51:21+02:00

Publications (2019)

Publications sorted by date descending

HCN emission from translucent gas and UV-illuminated cloud edges revealed by wide-field IRAM 30 m maps of the Orion B GMC

Authors: Santa-Maria, M. G.; Goicoechea, J. R.; Pety, J.; Gerin, M.; Orkisz, J. H.; Le Petit, F.; Einig, L.; Palud, P.; Magalhaes, V. de Souza; Beslic, I.; Segal, L.; Bardeau, S.; Bron, E.; Chainais, P.; Chanussot, J.; Gratier, P.; Guzman, V. V.; Hughes, A.; Languignon, D.; Levrier, F.; Lis, D. C.; Liszt, H. S.; Le Bourlot, J.; Oya, Y.; Oberg, K.; Peretto, N.; Roueff, E.; Roueff, A.; Sievers, A.; Thouvenin, P. -A.; Yamamoto, S.

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 30/10/2023

DOI: 10.1051/0004-6361/202346598

Abstract: Context. Massive stars form within dense clumps […]

Reply to the ‘Comment on Perturbation theory of scattering for grazing-incidence fast-atom diffraction’ by G. A. Bocan, H. Breiss, S. Szilasi, A. Momeni, E. M. S. Casagrande, E. A. Sanchez, M. S. Gravielle and H. Khemliche, Phys. Chem. Chem. Phys., 2023, 25, DOI: 10.1039/D3CP02486E

Authors: Allison, W.; Miret-Artes, S.; Pollak, E.

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 13/12/2023

DOI: 10.1039/d3cp04559e

Abstract: In this Reply, we show that criticisms of perturbation theory for grazing-incidence fast-atom diffraction (GIFAD) are ill-founded. We show explicitly that our formulation (W. Allison, S. Miret-Artes and E. Pollak, Phys. Chem. Chem. Phys., 2022, 24, 15851) provides a similar precision in describing the observed phenomena as ab initio potentials. Since that is the main criterion to distinguish between methods, it seems reasonable to conclude that the perturbation approach using a Morse-type potential […]

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

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 the Debye–Waller exponent. Here, previous published as well as unpublished helium atom scattering diffraction data from the vicinal surfaces of copper (Cu(11α), with α […]

Molecular Oxygen Trimer: Multiplet Structures and Stability Copy

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 potentials. In order to obtain all the states a matrix representation of the potential using the uncoupled spin representation has been applied. The S […]

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

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 anti-trans conformer, was detected in a discharged jet of a 1,3-diiode-2-methylprop-1-ene and O-2 mixture diluted in Ar. Nineteen pure rotational transitions, in the frequency range from 10 to 25 GHz, most of them showing […]

Elastic and electronically inelastic scattering of electrons by the pyrazine molecule

Authors: Silva, Murilo O.; Moreira, Giseli M.; Rosado, Jaime; Blanco, Francisco; Garcia, Gustavo; Bettega, Marcio H. F.; da Costa, Romarly F.

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2023/11/21

DOI: 10.1039/d3cp04619b

Abstract: We report on elastic and electronically inelastic integral and differential cross sections as well as ionization and total cross sections for electron collisions with the pyrazine molecule. The Schwinger multichannel method is applied in calculations carried out according to the minimal orbital basis for single configuration interactions strategy from the 1-channel up to 139-channels close-coupling level of approximation. With […]

Quantum computations in heavy noble-gas hydride cations: Reference energies and new spectroscopic data

Authors: de Oca-Estevez, Maria Judit Montes; Prosmiti, Rita

Journal: JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Publication date: 2023/11/01

DOI: 10.1016/j.jmgm.2023.108562

Abstract: Computational quantum chemistry has become a powerful tool with a wide range of possibilities to solve chemical-physical problems. As a result of this, the interest in the applications of computational quantum chemistry has expanded considerably, and has opened up novel research opportunities. In particular, those related to the characterization of heavy-atoms complexes, as most electronic structure calculations for such systems struggle with the problem posed by the large number of […]

Attachment of Hydrogen Molecules to Atomic Ions (Na+, Cl-): Examination of an Adiabatic Separation of the H2 Rotational Motion

Authors: Garcia-Arroyo, Esther; Campos-Martinez, Jose; Bartolomei, Massimiliano; Hernandez, Marta I.; Pirani, Fernando; Halberstadt, Nadine

Journal: CHEMPHYSCHEM

Publication date: 2023/10/29

DOI: 10.1002/cphc.202300424

Abstract: Interactions between molecular hydrogen and ions are of interest in cluster science, astrochemistry and hydrogen storage. In dynamical simulations, H-2 molecules are usually modelled as point particles, an approximation that can fail for anisotropic interactions. Here, we apply an adiabatic separation of the H-2 rotational motion to build effective pseudoatom-ion potentials and in turn study the properties of (H-2)(n)Na+/Cl- clusters. These interaction potentials are based on high-level ab initio […]

Neural network-based emulation of interstellar medium models

Authors: Palud, Pierre; Einig, Lucas; Le Petit, Franck; Bron, Emeric; Chainais, Pierre; Chanussot, Jocelyn; Pety, Jerome; Thouvenin, Pierre-Antoine; Languignon, David; Beslic, Ivana; Santa-Maria, Miriam G.; Orkisz, Jan H.; Segal, Leontine E.; Zakardjian, Antoine; Bardeau, Sebastien; Gerin, Maryvonne; Goicoechea, Javier R.; Gratier, Pierre; Guzman, Viviana V.; Hughes, Annie; Levrier, Francois; Liszt, Harvey S.; Le Bourlot, Jacques; Roueff, Antoine; Sievers, Albrecht

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2023/10/25

DOI: 10.1051/0004-6361/202347074

Abstract: Context. The interpretation of observations of atomic and molecular tracers in the galactic and extragalactic interstellar medium (ISM) requires comparisons with state-of-the-art […]

Transmon-qubit readout using an in situ bifurcation amplification in the mesoscopic regime

Authors: Dassonneville, R.; Ramos, T.; Milchakov, V.; Mori, C.; Planat, L.; Foroughi, F.; Naud, C.; Hasch-Guichard, W.; Garcia-Ripoll, J. J.; Roch, N.; Buisson, O.

Journal: PHYSICAL REVIEW APPLIED

Publication date: 2023/10/19

DOI: 10.1103/PhysRevApplied.20.044050

Abstract: We demonstrate a transmon-qubit readout based on the nonlinear response to a drive of polaritonic meters in situ coupled to the qubit. Inside a three-dimensional readout cavity, we place a transmon molecule consisting of a transmon qubit and an ancilla mode interacting via nonperturbative cross-Kerr-coupling. The cavity couples strongly only to the ancilla mode, leading to hybridized […]

Tags: , |

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

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 anti-trans conformer, was detected in a discharged jet of a 1,3-diiode-2-methylprop-1-ene and O-2 mixture diluted in Ar. Nineteen pure rotational transitions, in the frequency range from 10 to 25 GHz, most of them showing A/E splitting […]

Computational Energy Spectra of the H2O@C70 Endofullerene

Authors: Carrillo-Bohorquez, Orlando; Valdes, Alvaro; Prosmiti, Rita

Journal: CHEMPHYSCHEM

Publication date: 2023/10/06

DOI: 10.1002/cphc.202300570

Abstract: A water molecule confined inside the C-70 fullerene was quantum-mechanically described using a computational approach within the MCTDH framework. Such procedure involves the development of a full-dimensional coupled hamiltonian, with an exact kinetic energy operator, including all rotational, translational and vibrational degrees of freedom of the endofullerene system. In turn, through an effective pairwise potential model, the ground and rotationally excited states of the encapsulated H2O inside the C-70 cage were calculated, and traced back to […]

Molecular Oxygen Trimer: Multiplet Structures and Stability

Authors: Castro-Gomez, L. Beatriz; Campos-Martinez, Jose; Hernandez, 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 potentials. In order to obtain all the states a matrix representation of the potential using the uncoupled spin representation has been applied. The S = 0 and S = 1 states are nearly degenerate and low-lying […]

Multiobjective variational quantum optimization for constrained problems: an application to cash handling

Authors: Diez-Valle, Pablo; Luis-Hita, Jorge; Hernandez-Santana, Senaida; Martinez-Garcia, Fernando; Diaz-Fernandez, Alvaro; Andres, Eva; Garcia-Ripoll, Juan Jose; Sanchez-Martinez, Escolastico; Porras, Diego

Journal: QUANTUM SCIENCE AND TECHNOLOGY

Publication date: 2023/10/01

DOI: 10.1088/2058-9565/ace474

Abstract: Combinatorial optimization problems are ubiquitous in industry. In addition to finding a solution with minimum cost, problems of high relevance involve a number of constraints that the solution must satisfy. Variational quantum algorithms (VQAs) have emerged as promising candidates for solving these problems in the noisy intermediate-scale quantum stage. However, the constraints are often complex enough to make their efficient […]

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

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 T-R couplings. Motivated by experimental X-ray observations on the CO2 orientation in the D and T sI cages, we aim to evaluate the effect of the CO2-water interaction on quantum dynamics. Thus, we first compared semiempirical […]

Go to Top