Publications (2022)

Modeling of Structure H Carbon Dioxide Clathrate Hydrates: Guest-Lattice Energies, Crystal Structure, and Pressure Dependencies

Authors: Cabrera-Ramirez, Adriana; Prosmiti, Rita


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 the key structural properties of the sH clathrate crystal under pressure, such as equilibrium lattice volume and bulk modulus. The performance of exchange-correlation functionals together with recently developed dispersion-corrected schemes was evaluated in describing interactions in […]

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Dynamical photon-photon interaction mediated by a quantum emitter

Authors: Le Jeannic, Hanna; Tiranov, Alexey; Carolan, Jacques; Ramos, Tomas; Wang, Ying; Appel, Martin Hayhurst; Scholz, Sven; Wieck, Andreas D.; Ludwig, Arne; Rotenberg, Nir; Midolo, Leonardo; Garcia-Ripoll, Juan Jose; Sorensen, Anders S.; Lodahl, Peter


Publication date: 2022/09/01

DOI: 10.1038/s41567-022-01720-x

Abstract: Single photons role in the development of quantum science and technology. They can carry quantum information over extended distances to act as the backbone of a future quantum Internet(1) and can be manipulated in advanced photonic circuits, enabling scalable photonic quantum computing(2,3). However, more sophisticated devices and protocols […]

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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

Authors: Goicoechea, Javier R.; Roncero, Octavio


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 H-2 molecule has to be fragmented before a hydride bond is formed. In cold interstellar clouds, these barriers exclude the formation of CH, OH, NH, and SH radicals through hydrogen abstraction reactions. Here we study a […]

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Extremely high spectral resolution measurements of the 450 mu m atmospheric window at Chajnantor with APEX

Authors: Pardo, J. R.; De Breuck, C.; Muders, D.; Gonzalez, J.; Montenegro-Montes, F. M.; Perez-Beaupuits, J. P.; Cernicharo, J.; Prigent, C.; Serabyn, E.; Mroczkowski, T.; Phillips, N.


Publication date: 2022/08/24

DOI: 10.1051/0004-6361/202243409

Abstract: Ground-based telescopes observing at millimeter (mm) and submillimeter (submm) wavelengths have to deal with a line-rich and highly variable atmospheric spectrum, both in space and time. Models of this spectrum play an important role in planning observations that are appropriate for the weather conditions and also calibrating those observations. Through magnetic dipolar (M1) rotational […]

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Variational Determination of Multiqubit Geometrical Entanglement in Noisy Intermediate-Scale Quantum Computers

Authors: Munoz-Moller, A. D.; Pereira, L.; Zambrano, L.; Cortes-Vega, J.; Delgado, A.


Publication date: 2022/08/17

DOI: 10.1103/PhysRevApplied.18.024048

Abstract: Current noise levels in physical realizations of qubits and quantum operations limit the applicability of conventional methods to characterize entanglement. In this adverse scenario, we follow a quantum variational approach to estimate the geometric measure of entanglement of multiqubit pure states. The algorithm requires only single-qubit gates and measurements, so it is well suited for noisy intermediate-scale quantum devices. This is demonstrated by successfully implementing the method on IBM […]

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QUANTUM COMPUTING Optimal simulation of quantum dynamics

Authors: Tagliacozzo, Luca


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.

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Observation of Transient Anions That Do Not Decay through Dissociative Electron Attachment: New Pathways for Radiosensitization

Authors: Lozano, Ana I.; Kossoski, Fabris; Blanco, Francisco; Limao-Vieira, Paulo; Varella, Marcio T. do N.; Garcia, Gustavo


Publication date: 2022/08/04

DOI: 10.1021/acs.jpclett.2c01704

Abstract: Low-energy electrons (LEEs) can very efficiently induce bond breaking via dissociative electron attachment (DEA). While DEA is ubiquitous, the importance of other reactions initiated by LEEs remains much more elusive. Here, we looked into this question by measuring highly accurate total cross sections for electron scattering from 1-methyl-5-nitroimidazole (1M5NI), a model radiosensitizer. The small uncertainty and high energy resolution allow us to […]

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Sensing the ortho Positions in C6Cl6 and C6H4Cl2 from Cl-2(-) Formation upon Molecular Reduction

Authors: Kumar, Sarvesh; Romero, Jose; Probst, Michael; Maihom, Thana; Garcia, Gustavo; Limao-Vieira, Paulo


Publication date: 2022/08/01

DOI: 10.3390/molecules27154820

Abstract: The geometrical effect of chlorine atom positions in polyatomic molecules after capturing a low-energy electron is shown to be a prevalent mechanism yielding Cl-2(-). In this work, we investigated hexachlorobenzene reduction in electron transfer experiments to determine the role of chlorine atom positions around the aromatic ring, and compared our results with those using ortho-, meta- and para-dichlorobenzene molecules. This was achieved by combining gas-phase experiments to determine the reaction […]

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Vibrational deactivation in O(P-3) + N-2 collisions: from an old problem towards its solution

Authors: Hong, Qizhen; Bartolomei, Massimiliano; Pirani, Fernando; Esposito, Fabrizio; Sun, Quanhua; Coletti, Cecilia


Publication date: 2022/08/01

DOI: 10.1088/1361-6595/ac86f3

Abstract: In a recent communication [2021 Phys. Chem. Chem. Phys. 23 15475-79] we showed that the correct modelling of vibrational quenching events in O + N-2(v) collisions, a fundamental process in air plasmas, requires the detailed representation of intermediate and asymptotic regions of the interaction and the inclusion of several types of processes as vibration to translation (V-T) and vibro-electronic (V-E) energy transfer. For the first time […]

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Stochastic Bohmian and Scaled Trajectories

Authors: Mousavi, S. V.; Miret-Artes, S.


Publication date: 2022/08/01

DOI: 10.1007/s10701-022-00598-2

Abstract: In this review we deal with open (dissipative and stochastic) quantum systems within the Bohmian mechanics framework which has the advantage to provide a clear picture of quantum phenomena in terms of trajectories, originally in configuration space. The gradual decoherence process is studied from linear and nonlinear Schrodinger equations through Bohmian trajectories as well as by using the so-called quantum-classical transition differential equation through scaled trajectories. This transition is governed by a continuous parameter, the […]

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Discovery of fulvenallene in TMC-1 with the QUIJOTE line survey

Authors: Cernicharo, J.; Fuentetaja, R.; Agundez, M.; Kaiser, R., I; Cabezas, C.; Marcelino, N.; Tercero, B.; Pardo, J. R.; de Vicente, P.


Publication date: 2022/07/27

DOI: 10.1051/0004-6361/202244399

Abstract: We report the detection of fulvenallene (c-C5H4CCH2) in the direction of TMC-1 with the QUIJOTE(1) line survey. Thirty rotational transitions with K-a = 0,1,2,3 and J = 9-15 were detected. The best rotational temperature fitting of the data is 9 K and a derived column density is (2.7 +/- 0.3) x 10(12) cm(-2), which is only a factor of […]

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Bridging the gap between topological non-Hermitian physics and open quantum systems

Authors: Gomez-Leon, Alvaro; Ramos, Tomas; Gonzalez-Tudela, Alejandro; Porras, Diego


Publication date: 2022/07/25

DOI: 10.1103/PhysRevA.106.L011501

Abstract: We relate observables in open quantum systems with the topology of non-Hermitian models using the Keldysh path-integral method. This allows to extract an effective Hamiltonian from the Green’s function which contains all the relevant topological information and produces omega-dependent topological invariants, linked to the response functions at a given frequency. Then, we show how to detect a transition between different topological phases by measuring the response to local perturbations. Our formalism is […]

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Unconventional mechanism of virtual-state population through dissipation

Authors: Vivas-Viana, Alejandro; Gonzalez-Tudela, Alejandro; Sanchez Munoz, Carlos


Publication date: 2022/07/22

DOI: 10.1103/PhysRevA.106.012217

Abstract: Virtual states are a central concept in quantum mechanics. By definition, the probability of finding a quantum system in a virtual state should be vanishingly small at all times. In contrast to this notion, we report a phenomenon occurring in open quantum systems by which virtual states can acquire a sizable population in the long-time limit, even if they are not directly coupled to any dissipative channel. This means that the situation in […]

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Atom-surface scattering in the classical multiphonon regime

Authors: Manson, J. R.; Miret-Artes, S.


Publication date: 2022/07/21

DOI: 10.1039/d2cp01144a

Abstract: Many experiments that utilize beams of incident atoms colliding with surfaces as a probe of surface properties are carried out at large energies, high temperatures and with large mass atoms. Under these conditions the scattering process does not exhibit quantum mechanical properties such as diffraction or single-phonon excitation, but rather can be treated with classical physics. This is a review of work carried out by the authors over a span of several years to […]

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Dents in the Veil: protostellar feedback in Orion

Authors: Kavak, U.; Bally, J.; Goicoechea, J. R.; Pabst, C. H. M.; van der Tak, F. F. S.; Tielens, A. G. G. M.


Publication date: 2022/07/21

DOI: 10.1051/0004-6361/202243332

Abstract: Context. Interest in stellar feedback has recently increased because new studies suggest that radiative and mechanical feedback from young massive stars significantly regulates the physical and chemical composition of the interstellar medium. Recent SOFIA [C ii] 158 mu m observations of the Orion Veil have revealed that the expanding bubble is powered by stellar winds and influenced by […]

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