Encapsulation of a Water Molecule inside C-60 Fullerene: The Impact of Confinement on Quantum Features

2021-09-14T20:21:00+02:00Tags: , , , |

Authors: Carrillo-Bohorquez, Orlando; Valdes, Alvaro; Prosmiti, Rita Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Publication date: 2021/09/14 DOI: 10.1021/acs.jctc.1c00662 Abstract: We introduce an efficient quantum fully coupled computational scheme within the multiconfiguration time-dependent Hartree (MCTDH) approach to handle the otherwise extremely costly computations of translational-rotational-vibrational states and energies of light-molecule endofullenes. Quantum calculations on energy [...]

LiCl Photodissociation on Graphene: A Photochemical Approach to Lithium Intercalation

2021-09-08T20:21:00+02:00Tags: , |

Authors: Azpeitia, Jon; Merino, Pablo; Ruiz-Gomez, Sandra; Foerster, Michael; Aballe, Lucia; Garcia-Hernandez, Mar; Angel Martin-Gago, Jose; Palacio, Irene Journal: ACS APPLIED MATERIALS & INTERFACES Publication date: 2021/09/08 DOI: 10.1021/acsami.1c11654 Abstract: The interest in the research of the structural and electronic properties between graphene and lithium has bloomed since it has been proven that the use [...]

Atomic-Scale Structural Fluctuations of a Plasmonic Cavity

2021-09-08T20:21:00+02:00Tags: , , , , , |

Authors: Roslawska, Anna; Merino, Pablo; Grewal, Abhishek; Leon, Christopher C.; Kuhnke, Klaus; Kern, Klaus Journal: NANO LETTERS Publication date: 2021/09/08 DOI: 10.1021/acs.nanolett.1c02207 Abstract: Optical spectromicroscopies, which can reach atomic resolution due to plasmonic enhancement, are perturbed by spontaneous intensity modifications. Here, we study such fluctuations in plasmonic electroluminescence at the single-atom limit profiting from the [...]

DEATHSTAR: nearby AGB stars with the Atacama Compact Array II. CO envelope sizes and asymmetries: the S-type stars

2021-09-07T20:21:00+02:00Tags: |

Authors: Andriantsaralaza, M.; Ramstedt, S.; Vlemmings, W. H. T.; Danilovich, T.; De Beck, E.; Groenewegen, M. A. T.; Hofner, S.; Kerschbaum, F.; Khouri, T.; Lindqvist, M.; Maercker, M.; Olofsson, H.; Quintana-Lacaci, G.; Saberi, M.; Sahai, R.; Zijlstra, A. Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2021/09/07 DOI: 10.1051/0004-6361/202140952 Abstract: Aims. We aim to constrain the sizes [...]

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