Search Results - "Contreras García, J"

Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors by Belli, Francesco, Novoa, Trinidad, Contreras-García, J., Errea, Ion

“…By analyzing structural and electronic properties of more than a hundred predicted hydrogen-based superconductors, we determine that the capacity of creating…”
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Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy by Chaudret, R, de Courcy, B, Contreras-García, J, Gloaguen, E, Zehnacker-Rentien, A, Mons, M, Piquemal, J-P

“…The NCI (Non-Covalent Interactions) method, a recently-developed theoretical strategy to visualize weak non-covalent interactions from the topological analysis…”
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High pressure theoretical and experimental analysis of the bandgap of BaMoO4, PbMoO4, and CdMoO4 by Monteseguro, V., Ruiz-Fuertes, J., Contreras-García, J., Rodríguez-Hernández, P., Muñoz, A., Errandonea, D.

“…We have investigated the origin of the bandgap of BaMoO4, PbMoO4, and CdMoO4 crystals on the basis of optical absorption spectroscopy experiments and ab initio…”
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Unravelling Protein–DNA Interactions at Molecular Level: A DFT and NCI Study by González, J, Baños, I, León, I, Contreras-García, J, Cocinero, E. J, Lesarri, A, Fernández, J. A, Millán, J

“…Histone–DNA interactions were probed computationally at a molecular level, by characterizing the bimolecular clusters constituted by selected amino acid…”
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On understanding the chemical origin of band gaps by Contreras-García, J., Cardenas, Carlos

“…Conceptual DFT and quantum chemical topology provide two different approaches based on the electron density to grasp chemical concepts. We present a model…”
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Borates or phosphates? That is the question by Contreras-García, J., Izquierdo-Ruiz, F., Marqués, M., Manjón, F. J.

“…Chemical nomenclature is perceived to be a closed topic. However, this work shows that the identification of polyanionic groups is still ambiguous and so is…”
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The role of dispersion forces in metal-supported self-assembled monolayers by Boto, Roberto A., Contreras-García, J., Calatayud, M.

“…[Display omitted] •Self assembled monolayers of octanamine supported on Pt are studied by DFT.•Dispersion forces are crucial in stabilizing the two-dimensional…”
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On Bonding in Ionic Crystals by Contreras-García, J, Recio, J. M

“…This article details the description of ionic bonding derived from the electron localization function (ELF) topology in the alkali halide family (i.e., ionic…”
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A Quantum Chemical Interpretation of Compressibility in Solids by Contreras-García, J, Mori-Sánchez, P, Silvi, B, Recio, J. M

“…The ability of the electron localization function to perform a partition of the unit cell volume of crystalline solids into well-defined, disjoint, and…”
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Guest-host interactions in gas clathrate hydrates under pressure by Izquierdo-Ruiz, F., Otero-de-la-Roza, A., Contreras-García, J., Menéndez, J.M., Prieto-Ballesteros, O., Recio, J.M.

“…First-principles calculations were performed to determine equilibrium geometries, static equation of state parameters, the energetics and orientation of the…”
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How Electron Localization Function Quantifies and Pictures Chemical Changes in a Solid: The B3 → B1 Pressure Induced Phase Transition in BeO by Contreras-García, J, Pendás, A. Martín, Recio, J. M

“…Advantages of the analysis of the topology of the electron localization function (ELF) in the characterization of the chemical bonding in solids are…”
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Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals by Contreras-García, J, Pendás, A. Martín, Recio, J. M, Silvi, B

“…We present a novel computational procedure, general, automated, and robust, for the analysis of local and global properties of the electron localization…”
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Bases for Understanding Polymerization under Pressure: The Practical Case of CO2 by Contreras-García, J, Pendás, Á. Martín, Silvi, B, Recio, J. M

“…We present a novel quantitative strategy for monitoring chemical bonding transformations in solids from the topology of their electronic structure. Developed…”
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On the mechanism of the zircon-reidite pressure induced transformation by Marqués, M., Contreras-García, J., Flórez, M., Recio, J.M.

“…We report first principles results of a detailed investigation directed to elucidate mechanistic aspects of the zircon-reidite phase transition in ZrSiO 4 …”
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From molecular to polymeric CO2: bonding transformations under pressure by Contreras-García, J., Recio, J. M.

“…The chain of bonding changes induced by pressure in molecular phases of CO 2 is analyzed in order to shed light into the controversial process of…”
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Electron delocalization and bond formation under the ELF framework by Contreras-García, J., Recio, J. M.

“…A first approach to the relationship between the electron localization function (ELF) and electronic delocalization upon bond formation is provided. We show…”
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Potassium under pressure: a pseudobinary ionic compound by Marqués, M, Ackland, G J, Lundegaard, L F, Stinton, G, Nelmes, R J, McMahon, M I, Contreras-García, J

“…Experimentally, we have found that among the "complicated" phases of potassium at intermediate pressures is one which has the same space group as the double…”
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The bulk modulus of cubic spinel selenides: an experimental and theoretical study by Waskowska, A., Gerward, L., Olsen, J. Staun, Marqués, M., Contreras-García, J., Recio, J. M.

“…It is argued that mainly the selenium sublattice determines the overall compressibility of the cubic spinel selenides, AB 2 Se 4 , and that the bulk modulus…”
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Universal compressibility behaviour of ions in ionic crystals by Taravillo, M., del Corro, E., Contreras-García, J., Pendás, A. Martín, Flórez, M., Recio, J. M., Baonza, V. G.

“…The theory of atoms in molecules leads to a convenient partition of the crystalline space into atomic regions that are space filling and allow a decomposition…”
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Local pressures in Zn chalcogenide polymorphs by Ouahrani, T., Menendez, J. M., Marqués, M., Contreras-García, J., Baonza, V. G., Recio, J. M.

“…Using the rich polymorphism of ZnX (X: S, Se, Te) compounds, we show how local pressures can be unequivocally determined from i) first-principles total energy…”
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