J
Julia Contreras-García
Researcher at University of Paris
Publications - 131
Citations - 13809
Julia Contreras-García is an academic researcher from University of Paris. The author has contributed to research in topics: Electron localization function & Non-covalent interactions. The author has an hindex of 30, co-authored 121 publications receiving 9712 citations. Previous affiliations of Julia Contreras-García include Pierre-and-Marie-Curie University & University of Oviedo.
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Journal ArticleDOI
Potassium under pressure: a pseudobinary ionic compound.
Miriam Marqués,Graeme J. Ackland,Lars F. Lundegaard,G. W. Stinton,R. J. Nelmes,Malcolm McMahon,Julia Contreras-García +6 more
TL;DR: Calculations on this P6(3)/mmc (hP4) structure as a function of pressure show three isostructural transitions and three distinctive types of chemical bonding: free electron, ionic, and metallic.
Journal ArticleDOI
Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds
Roberto A. Boto,Jean-Philip Piquemal,Jean-Philip Piquemal,Julia Contreras-García,Julia Contreras-García +4 more
TL;DR: In this article, the reduced density gradient (RDG) has been introduced as a tool for revealing non-covalent interactions along reactions, interactions change from weak to strong and vice versa.
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New electron delocalization tools to describe the aromaticity in porphyrinoids
Irene Casademont-Reig,Tatiana Woller,Julia Contreras-García,Mercedes Alonso,Miquel Torrent-Sucarrat,Miquel Torrent-Sucarrat,Eduard Matito,Eduard Matito +7 more
TL;DR: This paper investigates the conjugated pathways in nine porphyrinoid compounds using several aromaticity descriptors, including BLA, BOA, FLU and HOMA, as well as the recently introduced AV1245 and AVmin indices, and shows the difficulty of finding the most aromatic pathway in the macrocycle for large p Morphyrinoids.
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Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains.
TL;DR: This work demonstrates unambiguously the effect of delocalization error on a series of hydrogen molecular chains and elucidate the underlying relationship between the error magnitude and system geometry.
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Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index
Juan Andrés,Slawomir Berski,Julia Contreras-García,Julia Contreras-García,Patricio González-Navarrete +4 more
TL;DR: The molecular mechanism for the NH3 + LiH → LiNH2 + H2 reaction has been elucidated by the combined use of quantum theory of atoms in molecules (QTAIM) and noncovalent interactions (NCI) index, and the topology of the electron density is obtained.