Peer-reviewed publications by IFF-CSIC researchers in 2022

Helium structures around SF5+ and SF6+: novel intermolecular potential and mass spectrometry experiments

2022-09-19T15:57:18+02:00Tags: , , , |

Authors: Zunzunegui-Bru, Eva; Gruber, Elisabeth; Bergmeister, Stefan; Meyer, Miriam; Zappa, Fabio; Bartolomei, Massimiliano; Pirani, Fernando; Villarreal, Pablo; Gonzalez-Lezana, Tomas; Scheier, Paul Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/01/26 DOI: 10.1039/d1cp04725f Abstract: Helium clusters around the recently experimentally observed sulphur hexafluoride SF6+ and sulphur pentafluoride SF5+ ions are investigated using a combined experimental and theoretical [...]

Assessment of DFT approaches in noble gas clathrate-like clusters: stability and thermodynamics

2022-09-19T15:57:18+02:00Tags: , , , |

Authors: Yanes-Rodriguez, Raquel; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/01/19 DOI: 10.1039/d1cp04935f Abstract: We have assessed the performance and accuracy of different wavefunction-based electronic structure methods, such as DFMP2 and domain-based local pair-natural orbital (DLPNO-CCSD(T)), as well as a variety of density functional theory (DFT) approaches on He@(H2O)(N) cage systems. We have [...]

Delving into guest-free and He-filled sI and sII clathrate hydrates: a first-principles computational study

2022-09-19T15:57:18+02:00Tags: , , , |

Authors: Yanes-Rodriguez, Raquel; Cabrera-Ramirez, Adriana; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/06/01 DOI: 10.1039/d2cp00701k Abstract: The dynamics of the formation of a specific clathrate hydrate as well as its thermodynamic transitions depend on the interactions between the trapped molecules and the host water lattice. The molecular-level understanding of the different underlying processes [...]

A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters

2022-09-19T15:57:16+02:00Tags: , |

Authors: Rodriguez-Segundo, Raul; Arismendi-Arrieta, Daniel J.; Prosmiti, Rita Journal: MOLECULES Publication date: 2022/03/01 DOI: 10.3390/molecules27051654 Abstract: Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a direct impact on research fields, such as chemistry, climate, biology, and industry. Ions play a crucial role in the structure of the surrounding network of water [...]

Vibrational effects in the quantum dynamics of the H + D-2(+) charge transfer reaction

2022-09-19T15:57:16+02:00Tags: , , , |

Authors: Roncero, O.; Andrianarijaona, V; Aguado, A.; Sanz-Sanz, C. Journal: MOLECULAR PHYSICS Publication date: 2022/01/17 DOI: 10.1080/00268976.2021.1948125 Abstract: The H + D-2(+)(v = 0,1 and 2) charge transfer reaction is studied using an accurate wave packet method, using recently proposed coupled diabatic potential energy surfaces. The state-to-state cross section is obtained for three different channels: [...]

Benchmarking quantum annealing dynamics: The spin-vector Langevin model

2022-09-19T15:57:16+02:00Tags: , |

Authors: Subires, David; Gomez-Ruiz, Fernando J.; Ruiz-Garcia, Antonia; Alonso, Daniel; del Campo, Adolfo Journal: PHYSICAL REVIEW RESEARCH Publication date: 2022/05/09 DOI: 10.1103/PhysRevResearch.4.023104 Abstract: The classical spin-vector Monte Carlo (SVMC) model is a reference benchmark for the performance of a quantum annealer. Yet, as a Monte Carlo method, SVMC is unsuited for an accurate description of [...]

Absolute Differential Cross-Sections for Elastic Electron Scattering from Sevoflurane Molecule in the Energy Range from 50-300 eV

2022-09-19T15:57:16+02:00Tags: , |

Authors: Vukalovic, Jelena; Maljkovic, Jelena B.; Blanco, Francisco; Garcia, Gustavo; Predojevic, Branko; Marinkovic, Bratislav P. Journal: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES Publication date: 2022/01/01 DOI: 10.3390/ijms23010021 Abstract: We report the results of the measurements and calculations of the absolute differential elastic electron scattering cross-sections (DCSs) from sevoflurane molecule (C4H3F7O). The experimental absolute DCSs for elastic [...]

[C II] 158 mu m line emission from Orion A II. Photodissociation region physics

2022-09-19T15:57:15+02:00Tags: |

Authors: Pabst, C. H. M.; Goicoechea, J. R.; Hacar, A.; Teyssier, D.; Berne, O.; Wolfire, M. G.; Higgins, R. D.; Chambers, E. T.; Kabanovic, S.; Guesten, R.; Stutzki, J.; Kramer, C.; Tielens, A. G. G. M. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2022/02/04 DOI: 10.1051/0004-6361/202140805 Abstract: Context. The [C II] 158 mu m fine-structure line [...]

Breaking Orion’s Veil with fossil outflows

2022-09-19T15:57:15+02:00Tags: |

Authors: Kavak, U.; Goicoechea, J. R.; Pabst, C. H. M.; Bally, J.; van der Tak, F. F. S.; Tielens, A. G. G. M. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2022/04/22 DOI: 10.1051/0004-6361/202141367 Abstract: Context. The role of feedback in the self-regulation of star formation is a fundamental question in astrophysics. The Orion Nebula is the [...]

Imaging the elusive C-C bond dissociation channel of photoexcited ethyl radical

2022-09-19T15:57:15+02:00Tags: , , , |

Authors: Marggi Poullain, Sonia; Rubio-Lago, Luis; Chicharro, David V.; Boullagui, Aymen; Zanchet, Alexandre; Yazidi, Ounaies; Garcia-Vela, Alberto; Banares, Luis Journal: MOLECULAR PHYSICS Publication date: 2022/01/17 DOI: 10.1080/00268976.2021.1984598 Abstract: The C-C bond dissociation channel of the ethyl (CH3-CH2) radical is investigated at 197.4, 199.98 and 201 nm by velocity map imaging and resonance enhanced multiphoton ionisation [...]

Go to Top