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

2021-04-05T18:33:34+02:00Tags: , , , |

Authors: Nuñez-Reyes, Dianailys; Bray, Cedric; Hickson, Kevin M.; Larregaray, Pascal; Bonnet, Laurent; Gonzalez-Lezana, Tomas 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 side, [...]

Rotational spectrum and internal dynamics of the hydrogen-bonded pyrrole-pyridine aromatic pair

2021-04-05T18:33:24+02:00Tags: |

Authors: Cabezas, Carlos; Peña, Isabel; Caminati, Walther Journal: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY Publication date: 2021/02/11 DOI: 10.1016/j.saa.2020.119320 Abstract: Non-covalent interactions determine the three-dimensional structure and activity of biological molecules. In this work, the pyrrole-pyridine complex considered as a model of the N-H center dot center dot center dot N hydrogen-bonded Watson-Crick base [...]

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

2021-04-05T18:33:10+02:00Tags: , , , , |

Authors: Cabrera-Ramirez, Adriana; Arismendi-Arrieta, Daniel J.; Valdes, Alvaro; Prosmiti, Rita 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) present on such [...]

Exploring the Catalytic Properties of Unsupported and TiO2-Supported Cu-5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation

2020-01-24T10:42:19+01:00Tags: , , |

Authors: Lopez-Caballero, Patricia; Hauser, Andreas W.; de Lara-Castells, Maria Pilar Contribution: Article Journal: JOURNAL OF PHYSICAL CHEMISTRY C Publication date: 2019/09/19 DOI: 10.1021/acs.jpcc.9b06620 Abstract: In this work, we explore the decomposition of CO, on unsupported and TiO2-supported Cu, clusters via computational modeling, using both finite cluster and periodic slab structures of the rutile TiO2(110) surface. While [...]

On the Stability of Cu-5 Catalysts in Air Using Multireference Perturbation Theory

2020-01-24T10:38:01+01:00Tags: , , |

Authors: Zanchet, Alexandre; Lopez-Caballero, Patricia; Mitrushchenkov, Alexander O.; Buceta, David; Arturo Lopez-Quintela, Manuel; Hauser, Andreas W.;  de Lara-Castells, Maria Pilar Contribution: Article Journal: JOURNAL OF PHYSICAL CHEMISTRY C Publication date: 2019/11/07 DOI: 10.1021/acs.jpcc.9b08378 Abstract: An ab initio study of the interaction of O-2, the most abundant radical and oxidant species in the atmosphere, with a Cu-5 [...]

The 3s versus 3p Rydberg state photodissociation dynamics of the ethyl radical

2020-01-24T10:35:50+01:00Tags: , , , |

Authors: Marggi Poullain, Sonia; Chicharro, David V.; Zanchet, Alexandre; Rubio-Lago, Luis; Garcia-Vela, Alberto; Bañares, Luis Contribution: Article Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2019/11/07 DOI: 10.1039/c9cp04273c Abstract: The photodissociation dynamics of the ethyl radical following excitation into the 3s and 3p Rydberg states are revisited in a joint experimental and theoretical study. Two different methods [...]

Anisotropic Quantum Emitter Interactions in Two-Dimensional Photonic-Crystal Baths

2020-01-16T12:54:29+01:00Tags: , , , |

Authors: Gonzalez-Tudela, Alejandro; Galve, Fernando Contribution: Article Journal: ACS PHOTONICS Publication date: 2019/01/01 DOI: 10.1021/acsphotonics.8b01455 Abstract: Quantum emitters interacting with two-dimensional photonic-crystal baths experience strong and anisotropic collective dissipation when they are spectrally tuned to 2D Van-Hove singularities. In this work, we show how to turn this dissipation into coherent dipole-dipole interactions with tunable range by [...]

A Single Hydrogen Molecule as an Intensity Chopper in an Electrically Driven Plasmonic Nanocavity

2020-01-16T12:54:29+01:00Tags: , , , , , |

Authors: Merino, Pablo; Roslawska, Anna; Leon, Christopher C.; Grewal, Abhishek; Grosse, Christoph; Gonzalez, Cesar; Kuhnke, Klaus; Kern, Klaus Contribution: Article Journal: NANO LETTERS Publication date: 2019/01/01 DOI: 10.1021/acs.nanolett.8b03753 Abstract: Photon statistics is a powerful tool for characterizing the emission dynamics of nanoscopic systems and their photophysics. Recent advances that combine correlation spectroscopy with scanning tunneling microscopy [...]

Ultrastrongly dissipative quantum Rabi model

2020-01-16T12:54:29+01:00Tags: , , |

Authors: Zueco, David; Garcia-Ripoll, Juanjo Contribution: Article Journal: PHYSICAL REVIEW A Publication date: 2019/01/03 DOI: 10.1103/PhysRevA.99.013807 Abstract: We discuss both the spectrum and the dynamics of cavity QED in the presence of dissipation beyond the standard perturbative treatment of losses. Using the dynamical polaron ansatz and matrix-product state simulations, we discuss the case where both light-matter [...]

Go to Top