Rotational spectra of van der Waals complexes: pyrrole-Ne and pyrrole-Ne-2

2021-02-12T10:07:53+01:00Tags: , , , |

Authors: Peña, Isabel; Cabezas, Carlos Contribution: Article Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2020/11/28 DOI: 10.1039/d0cp04580b Abstract: The van der Waals 1 : 1 and 1 : 2 adducts between the aromatic molecule pyrrole (Pyr) and the rare gas atom neon (Ne) have been investigated using a combination of chirped pulse Fourier transform microwave spectroscopy [...]

Gold Chain Formation via Local Lifting of Surface Reconstruction by Hot Electron Injection on H-2(D-2)/Au(111)

2020-11-24T20:20:00+01:00Tags: , , , |

Authors: Merino, P.; Roslawska, A.; Grewal, A.; Leon, C. C.; Gonzalez, C.; Kuhnke, K.; Kern, K. Contribution: Article Journal: ACS NANO Publication date: 2020/11/24 DOI: 10.1021/acsnano.0c05507 Abstract: The hexagonal close packed surface of gold shows a 22 x root 3 herringbone surface reconstruction which makes it unique among the (111) surfaces of all metals. This long-range [...]

Detection of infrared fluorescence of carbon dioxide in R Leonis with SOFIA/EXES

2021-02-12T10:07:53+01:00Tags: |

Authors: Fonfria, J. P.; Montiel, E. J.; Cernicharo, J.; DeWitt, C. N.; Richter, M. J. Contribution: Article Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2020/11/23 DOI: 10.1051/0004-6361/202039547 Abstract: We report on the detection of hot CO2 in the O-rich asymptotic giant branch star R Leo based on high spectral resolution observations in the range 12.8-14.3 mu m [...]

Projected Entangled Pair States: Fundamental Analytical and Numerical Limitations

2021-02-12T10:07:53+01:00Tags: , |

Authors: Scarpa, G.; Molnar, A.; Ge, Y.; Garcia-Ripoll, J. J.; Schuch, N.; Perez-Garcia, D.; Iblisdir, S. Contribution: Article Journal: PHYSICAL REVIEW LETTERS Publication date: 2020/11/20 DOI: 10.1103/PhysRevLett.125.210504 Abstract: Matrix product states and projected entangled pair states (PEPS) are powerful analytical and numerical tools to assess quantum many-body systems in one and higher dimensions, respectively. While matrix [...]

Scaling up the Anderson transition in random-regular graphs

2021-02-12T10:07:53+01:00Tags: , |

Authors: Pino, M. Contribution: Article Journal: PHYSICAL REVIEW RESEARCH Publication date: 2020/11/20 DOI: 10.1103/PhysRevResearch.2.042031 Abstract: We study the Anderson transition in lattices with the connectivity of a random-regular graph. Our results show that fractal dimensions are continuous across the transition, but a discontinuity occurs in their derivatives, implying the existence of a nonergodic metallic phase with [...]

José Cernicharo, galardonado con el Premio “Miguel Catalán” 2020 a la carrera científica

2020-11-23T10:10:26+01:00Tags: , , |

José Cernicharo, Investigador del IFF-CSIC, ha sido galardonado con el Premio “Miguel Catalán" 2020 a la carrera científica dentro de los premios de investigación de la Comunidad de Madrid, "por la calidad de sus investigaciones, su reconocido liderazgo a nivel nacional e internacional en el área de Astrofísica Molecular y por sus contribuciones e innovaciones [...]

Experimental and theoretical studies of the N(D-2) + H-2 and D-2 reactions

2021-02-12T10:07:53+01:00Tags: , , , |

Authors: Nuñez-Reyes, Dianailys; Bray, Cedric; Hickson, Kevin M.; Larregaray, Pascal; Bonnet, Laurent; Gonzalez-Lezana, Tomas Contribution: Article Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2020/11/07 DOI: 10.1039/d0cp03971c Abstract: This study reports the results of an experimental and theoretical investigation of the N(D-2) + H-2 and N(D-2) + D-2 reactions at room temperature and below. On the experimental [...]

Selective bond breaking of halothane induced by electron transfer in potassium collisions

2021-02-12T10:07:53+01:00Tags: , , , |

Authors: Lozano, A. I.; Maioli, L. S.; Pamplona, B.; Romero, J.; Mendes, M.; Ferreira da Silva, F.; Kossoski, F.; Probst, M.; Suess, D.; Bettega, M. H. F.; Garcia, G.; Limao-Vieira, P. Contribution: Article Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2020/11/07 DOI: 10.1039/d0cp02570d Abstract: We present novel experimental results of negative ion formation of halothane (C2HBrClF3) [...]

Structural Stability of the CO2@sI Hydrate: a Bottom-Up Quantum Chemistry Approach on the Guest-Cage and Inter-Cage Interactions

2021-02-15T11:38:14+01:00Tags: , , , |

Authors: Cabrera-Ramirez, Adriana; Arismendi-Arrieta, Daniel J.; Valdes, Alvaro; Prosmiti, Rita Contribution: Article; Early Access Journal: CHEMPHYSCHEM Publication date: 2020/11/01 DOI: 10.1002/cphc.202000753 Abstract: Through reliable first-principles computations, we have demonstrated the impact of CO2 molecules enclathration on the stability of sI clathrate hydrates. Given the delicate balance between the interaction energy components (van der Waals, hydrogen bonds) [...]

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