Publications (2023)

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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.


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


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


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


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.


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 […]

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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


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


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


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


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 […]

Solvation of cationic copper clusters in molecular hydrogen

Authors: Lushchikova, O. V.; Reichegger, J.; Kollotzek, S.; Zappa, F.; Mahmoodi-Darian, M.; Bartolomei, M.; Campos-Martinez, J.; Gonzalez-Lezana, T.; Pirani, F.; Scheier, P.


Publication date: 2023/09/27

DOI: 10.1039/d3cp03452f

Abstract: Multiply charged superfluid helium nanodroplets are utilized to facilitate the growth of cationic copper clusters (Cun+, where n = 1-8) that are subsequently solvated with up to 50 H2 molecules. Production of both pristine and protonated cationic Cu clusters are detected mass spectrometrically. A joint effort between experiment and theory allows us to understand the nature of the […]

The extremely sharp transition between molecular and ionized gas in the Horsehead nebula

Authors: Hernandez-Vera, C.; Guzman, V. V.; Goicoechea, J. R.; Maillard, V.; Pety, J.; Le Petit, F.; Gerin, M.; Bron, E.; Roueff, E.; Abergel, A.; Schirmer, T.; Carpenter, J.; Gratier, P.; Gordon, K.; Misselt, K.


Publication date: 2023/09/22

DOI: 10.1051/0004-6361/202347206

Abstract: Massive stars can determine the evolution of molecular clouds by eroding and photo-evaporating their surfaces with strong ultraviolet (UV) radiation fields. Moreover, UV radiation is relevant in setting the thermal gas pressure in star-forming clouds, whose influence can extend across various spatial scales, from the rims of […]

Detection of ethynylbenzene in TMC-1 and the interstellar search for 1,2-diethynylbenzene

Authors: Loru, Donatella; Cabezas, Carlos; Cernicharo, Jose; Schnell, Melanie; Steber, Amanda L.


Publication date: 2023/09/22

DOI: 10.1051/0004-6361/202347023

Abstract: Aims. We investigate the outcome of an electrical discharge of naphthalene and search for the resulting products in the Taurus Molecular Cloud (TMC-1).Methods. Using chirped pulse Fourier transform microwave spectroscopy paired with an electric discharge source, we investigated products resulting from the naphthalene discharge. Quantum chemical calculations were used to help assign species and investigate potential reaction pathways relevant to the interstellar medium. These products were searched for in […]

Deep learning denoising by dimension reduction: Application to the ORION-B line cubes

Authors: Einig, Lucas; Pety, Jerome; Roueff, Antoine; Vandame, Paul; Chanussot, Jocelyn; Gerin, Maryvonne; Orkisz, Jan H.; Palud, Pierre; Santa-Maria, Miriam G.; Magalhaes, Victor de Souza; Beslic, Ivana; Bardeau, Sebastien; Bron, Emeric; Chainais, Pierre; Goicoechea, Javier R.; Gratier, Pierre; Guzman, Viviana V.; Hughes, Annie; Kainulainen, Jouni; Languignon, David; Lallement, Rosine; Levrier, Francois; Lis, Dariusz C.; Liszt, Harvey S.; Le Bourlot, Jacques; Le Petit, Franck; Oberg, Karin; Peretto, Nicolas; Roueff, Evelyne; Sievers, Albrecht; Thouvenin, Pierre-Antoine; Tremblin, Pascal


Publication date: 2023/09/21

DOI: 10.1051/0004-6361/202346064

Abstract: Context. The availability of large bandwidth […]

Hardware-Efficient Entangled Measurements for Variational Quantum Algorithms

Authors: Escudero, Francisco; Fernandez-Fernandez, David; Jauma, Gabriel; Penas, Guillermo F.; Pereira, Luciano


Publication date: 2023/09/20

DOI: 10.1103/PhysRevApplied.20.034044

Abstract: Variational algorithms have received significant attention in recent years due to their potential to solve practical problems using noisy intermediate-scale quantum (NISQ) devices. A fundamental step of these algorithms is the evaluation of the expected value of Hamiltonians, and hence efficient schemes to perform this task are required. The standard approach employs local measurements of Pauli operators and requires a large number of circuits. An alternative is to use […]

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Searches for bridged bicyclic molecules in space-norbornadiene and its cyano derivatives

Authors: Martin-Drumel, Marie-Aline; Spaniol, Jean-Thibaut; Holzel, Helen; Agundez, Marcelino; Cernicharo, Jose; Moth-Poulsen, Kasper; Jacovella, Ugo


Publication date: 2023/09/20

DOI: 10.1039/d3fd00016h

Abstract: The norbornadiene (NBD) molecule, C7H8, owes its fame to its remarkable photoswitching properties that are promising for molecular solar-thermal energy storage systems. Besides this photochemical interest, NBD is a rather unreactive species within astrophysical conditions and it should exhibit high photostability, properties that might also position this molecule as an important constituent of the interstellar medium (ISM)-especially in environments that are well shielded from short-wavelength radiation, such […]

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