Highlights Archivos - Instituto De Física Fundamental

Microsolvation of cationic alkali dimers in helium: quantum delocalization and solid-like/liquid-like behaviors of He shells

Microsolvation of cationic alkali dimers in helium: quantum delocalization and solid-like/liquid-like behaviors of He shells

Marcelo Castellanos2025-04-29T13:46:00+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics, Raquel Yanes|

Authors: Yanes-Rodriguez, Raquel; Villarreal, Pablo; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2025/04/16 DOI: 10.1039/d5cp00318k Abstract: We performed path-integral molecular dynamics (PIMD) simulations in the NVT ensemble to investigate the quantum solvation of Li2+ in He nanoclusters at a low temperature of 2 K. The interaction potentials were modeled using a sum-of-potentials [...]

Adsorption of molecular hydrogen on extended graphene prototypes decorated with sodium: a quantum-mechanical study

Adsorption of molecular hydrogen on extended graphene prototypes decorated with sodium: a quantum-mechanical study

Marcelo Castellanos2025-04-29T13:40:01+02:00Tags: Esther García Arroyo, Multidisciplinary. , Physics|

Authors: Garcia-Arroyo, Esther; Bartolomei, Massimiliano; Hernandez, Marta, I; Gonzalez-Lezana, Tomas; Mella, Massimo; Campos-Martinez, Jose Journal: PHYSICA SCRIPTA Publication date: 2025/01/01 DOI: 10.1088/1402-4896/ad9e4b Abstract: This paper presents a study of sodium-decorated circumcircumcoronene, a large polycyclic aromatic hydrocarbon (PAH) regarded as a graphene prototype, and the complexes formed upon aggregation of hydrogen molecules on this substrate. [...]

Validation of millimetre and sub-millimetre atmospheric collision-induced absorption at Chajnantor

Validation of millimetre and sub-millimetre atmospheric collision-induced absorption at Chajnantor

Marcelo Castellanos2025-04-29T13:34:54+02:00Tags: Astronomy & Astrophysics. , Juan Ramón Pardo|

Authors: Pardo, J. R.; De Breuck, C.; Muders, D.; Gonzalez, J.; Perez-Beaupuits, J. P.; Cernicharo, J.; Prigent, C.; Serabyn, E.; Montenegro-Montes, F. M.; Mroczkowski, T.; Phillips, N.; Villard, E. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2025/02/13 DOI: 10.1051/0004-6361/202452159 Abstract: Due to the importance of a reference atmospheric radiative transfer model for both planning and [...]

Mitigating noise in digital and digital-analog quantum computation

Mitigating noise in digital and digital-analog quantum computation

Marcelo Castellanos2024-11-23T20:32:54+01:00Tags: Multidisciplinary. , Physics|

Authors: Garcia-Molina, Paula; Martin, Ana; de Andoin, Mikel Garcia; Sanz, Mikel Journal: COMMUNICATIONS PHYSICS Publication date: 2024/10/06 DOI: 10.1038/s42005-024-01812-5 Abstract: Noisy Intermediate-Scale Quantum (NISQ) devices lack error correction, limiting scalability for quantum algorithms. In this context, digital-analog quantum computing (DAQC) offers a more resilient alternative quantum computing paradigm that outperforms digital quantum computation by [...]

Geometrical description and Faddeev-Jackiw quantization of electrical networks

Geometrical description and Faddeev-Jackiw quantization of electrical networks

Marcelo Castellanos2024-11-23T20:28:47+01:00Tags: Multidisciplinary. , Quantum Science & Technology; Physics|

Authors: Parra-Rodriguez, A.; Egusquiza, I. L. Journal: QUANTUM Publication date: 2024/09/05 DOI: Abstract: In lumped-element electrical circuit theory, the problem of solving Maxwell's equations in the presence of media is reduced to two sets of equations, the constitutive equations encapsulating local geometry and dynamics of a confined energy density, and the Kirchhoff equations enforcing [...]

Support effects on conical intersections of Jahn-Teller fluxional metal clusters on the sub-nanoscale

Support effects on conical intersections of Jahn-Teller fluxional metal clusters on the sub-nanoscale

Marcelo Castellanos2024-11-23T20:22:39+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Krupka, Katarzyna M.; de Lara-Castells, Maria Pilar Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/10/09 DOI: 10.1039/d4cp03271c Abstract: The concept of fluxionality has been invoked to explain the enhanced catalytic properties of atomically precise metal clusters of subnanometer size. Cu-3 isolated in the gas phase is a classical case of a fluxional metal [...]

CO2 inside sI clathrate-like cages: Automated construction of neural network/machine learned guest-host potential and quantum spectra computations

CO2 inside sI clathrate-like cages: Automated construction of neural network/machine learned guest-host potential and quantum spectra computations

Marcelo Castellanos2024-08-08T15:46:47+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Valdes, Alvaro; Prosmiti, Rita Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/05/14 DOI: 10.1063/5.0210866 Abstract: We present new results on the underlying guest-host interactions and spectral characterization of a CO2 molecule confined in the cages of the sI clathrate hydrate. Such types of porous solids raise computational challenges, as they are of practical [...]

Quantum study of the CH3+ photodissociation in full-dimensional neural network potential energy surfaces

Quantum study of the CH3+ photodissociation in full-dimensional neural network potential energy surfaces

Marcelo Castellanos2024-08-08T15:44:32+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: del Mazo-Sevillano, Pablo; Aguado, Alfredo; Goicoechea, Javier R.; Roncero, Octavio Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/05/14 DOI: 10.1063/5.0206895 Abstract: CH3+, a cornerstone intermediate in interstellar chemistry, has recently been detected for the first time by using the James Webb Space Telescope. The photodissociation of this ion is studied here. Accurate explicitly [...]

The Interplay between Tunneling and Parity Violation in Chiral Molecules

The Interplay between Tunneling and Parity Violation in Chiral Molecules

Marcelo Castellanos2024-08-08T15:42:03+02:00Tags: Multidisciplinary. , Physics|

Authors: Martinez-Gil, Daniel; Bargueno, Pedro; Miret-Artes, Salvador Journal: ENTROPY Publication date: 2024/06/01 DOI: 10.3390/e26060456 Abstract: In this review, the concepts of quantum tunneling and parity violation are introduced in the context of chiral molecules. A particle moving in a double well potential provides a good model to study the behavior of chiral molecules, where [...]

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

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

Marcelo Castellanos2023-11-30T18:37:13+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]