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1. Long-Range Effects in Topologically Defective Arm-Chair Graphene Nanoribbons.

Author

Louis, Enrique, Chiappe, Guillermo, Vergés, José A., and San-Fabián, Emilio

Subjects
HUBBARD model, FERMI level, UNIT cell, NANORIBBONS, ELECTRONIC structure, SUPERLATTICES
Abstract

The electronic structure of 7/9-AGNR superlattices with up to eight unit cells has been studied by means of state-of-the-art Density Functional Theory (DFT) and also by two model Hamiltonians, the first one including only local interactions (Hubbard model, Hu) while the second one is extended to allow long-range Coulomb interactions (Pariser, Parr and Pople model, PPP). Both are solved within mean field approximation. At this approximation level, our calculations show that 7/9 interfaces are better described by spin non-polarized solutions than by spin-polarized wavefunctions. Consequently, both Hu and PPP Hamiltonians lead to electronic structures characterized by a gap at the Fermi level that diminishes as the size of the system increases. DFT results show similar trends although a detailed analysis of the density of states around the Fermi level shows quantitative differences with both Hu and PPP models. Before improving model Hamiltonians, we interpret the electronic structure obtained by DFT in terms of bands of topological states: topological states localized at the system edges and extended bulk topological states that interact between them due to the long-range Coulomb terms of Hamiltonian. After careful analysis of the interaction among topological states, we find that the discrepancy between ab initio and model Hamiltonians can be resolved considering a screened long-range interaction that is implemented by adding an exponential cutoff to the interaction term of the PPP model. In this way, an adjusted cutoff distance λ = 2 allows a good recovery of DFT results. In view of this, we conclude that the correct description of the density of states around the Fermi level (Dirac point) needs the inclusion of long-range interactions well beyond the Hubbard model but not completely unscreened as is the case for the PPP model. [ABSTRACT FROM AUTHOR]

Published
2024
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6. Competition for water between protein (from Haloferax mediterranei) and cations Na+ and K+: a quantum approach to problem

Author

Ferrer Casanova, Juan, San-Fabián, Emilio, Universidad de Alicante. Departamento de Agroquímica y Bioquímica, Universidad de Alicante. Departamento de Química Física, Universidad de Alicante. Instituto Universitario de Materiales, and Química Cuántica

Subjects
Cation–protein interactions, Molecular calculations, Water competition, Química Física, Bioquímica y Biología Molecular, DFT calculations
Abstract

The competition between Na+ and K+ with a protein for water was investigated by using Density Functional Theory (DFT) calculations. The optimized potential energy curves have been made in the DFT, together with balanced basis sets of split valence Def2-SV(P). Initially, calculations were done in order to know the organization of the hydration shell of the sodium and potassium ions, when up to sixteen molecules of water are added. The results indicate the structure and stability of these cations with water clusters. Then, this knowledge was used for the analysis of the hydrated protein when potassium or sodium cations approach them, showing that cation has a dehydration process more favorable energetically, and indicating for which cation, potassium or sodium is the competition with the protein for water more favorable. This work was partially supported by Spanish Ministry of Science and Technology Grant FIS2012-35880.

Published
2016

7. Trabajo de coordinación para la implementación del cuarto curso del Grado en Química

Author

Illán-Gómez, María José, Alcañiz-Monge, Juan, Bru-Martinez, Roque, Camacho, Mónica, Cazorla-Amorós, Diego, Chinchilla, Rafael, Feliu, Juan M., Fernandez-Torres, Maria J., Gras, Luis, Guijarro, David, Juárez Sanz, Margarita, Moltó Berenguer, Julia, Mora, Juan, Ramón, Diego J., San-Fabián, Emilio, Silvestre-Albero, Joaquín, Todolí Torró, José Luis, Universidad de Alicante. Departamento de Química Inorgánica, Universidad de Alicante. Departamento de Agroquímica y Bioquímica, Universidad de Alicante. Departamento de Química Orgánica, Universidad de Alicante. Departamento de Química Física, Universidad de Alicante. Departamento de Ingeniería Química, Universidad de Alicante. Departamento de Química Analítica, Nutrición y Bromatología, Materiales Carbonosos y Medio Ambiente, Proteómica y Genómica Funcional de Plantas, Biotecnología de Extremófilos (BIOTECEXTREM), Catálisis Estereoselectiva en Síntesis Orgánica (CESO), Electroquímica de Superficies, Computer Optimization of Chemical Engineering Processes and Technologies (CONCEPT), Espectroscopía Atómica Analítica, Química Agrícola, Residuos, Pirólisis y Combustión, Nuevos Materiales y Catalizadores (MATCAT), Química Cuántica, Materiales Avanzados, and Análisis de Polímeros y Nanomateriales

Subjects
Ingeniería Química, Química Inorgánica, Edafología y Química Agrícola, Química Orgánica, Grado, Química Analítica, Química, Química Física, Coordinación, Bioquímica y Biología Molecular, Implementación
Abstract

En el curso 2013-14 se implantará el cuarto y último curso del Grado en Química. La experiencia adquirida durante la implementación de los tres primeros cursos ha puesto de manifiesto la conveniencia de realizar un proceso de coordinación entre los profesores de las diferentes asignaturas que garantice la consecución de las competencias previstas en la memoria del título. Por ello, se ha creado en la Facultad de Ciencias de la Universidad de Alicante una red de investigación en docencia universitaria que ha estado trabajando desde el inicio del presente curso académico en este tema. Dicha red está constituida por el Vicedecano de Ordenación Académica de la Facultad de Ciencias, la Coordinadora Académica de Química y los profesores coordinadores de todas las asignaturas del 4º curso del grado (excepto Prácticas Externas y Trabajo Fin de Grado). En esta comunicación se presentarán los resultados del trabajo de investigación realizado por estos profesores que ha permitido elaborar las guías docentes de las asignaturas, planificar y coordinar las actividades a realizar para que los alumnos adquieran las competencias transversales, realizar un cronograma de actividades de evaluación y otro de prácticas de laboratorio que asegure la distribución homogénea del trabajo del alumno durante el curso académico.

Published
2013

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