Collection
10th Congress on Electronic Structure: Principles and Applications (ESPA-2016)
The Electronic Structure Principles and Applications (ESPA) series of Conferences began in 1998. The meetings take place every 2 years in Spain and cover the most important fields of Theoretical and Computational Chemistry (TCC). They represent a unique opportunity to show the latest advances in this discipline and related areas as well as an excellent forum to exchange knowledge and share ideas within the international community of theoretical and computational chemists. The ultimate goal is to promote the development of fundamentals, methods, techniques and applications, but at the same time to transfer scientific discoveries to professionals in the sector.
Editors
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Manuel F. Ruiz-López
RSMC, University of Lorraine, CNRS, BP 70239, 54506, Vandoeuvre-lès-Nancy, France
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Juan Andrés
Departamento de Química Física y Analítica, Universitat Jaume I, Avda. Sos Baynat s/n, 12071, Castelló de la Plana, Spain
Articles (31 in this collection)
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Modelization of the \(\hbox {H}_{2}\) adsorption on graphene and molecular dynamics simulation
Authors (first, second and last of 6)
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Theoretical insights into the structural, electronic and optical properties of benzotrithiophene-based hole-transporting materials
Authors (first, second and last of 4)
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First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers
Authors (first, second and last of 4)
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Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study
Authors (first, second and last of 4)
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Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension
Authors (first, second and last of 6)
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Probing optical properties of thiophene derivatives for two-photon absorption
Authors (first, second and last of 7)
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Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density
Authors
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Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study
Authors (first, second and last of 4)
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Theoretical study of a proton wire mechanism for the peptide bond formation in the ribosome
Authors (first, second and last of 4)
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Development of a polarizable and flexible model of the hydrated ion potential to study the intriguing case of Sc(III) hydration
Authors (first, second and last of 4)
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Diffusion of the small, very polar, drug piracetam through a lipid bilayer: an MD simulation study
Authors (first, second and last of 4)
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Enhancing sampling in atomistic simulations of solid-state materials for batteries: a focus on olivine \(\hbox {NaFePO}_4\)
Authors (first, second and last of 6)
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Comparison between cluster and supercell approaches: the case of defects in diamond
Authors (first, second and last of 4)
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Characterizing magnesium bonds: main features of a non-covalent interaction
Authors (first, second and last of 4)
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Determination of exchange coupling constants in linear polyradicals by means of local spins
Authors (first, second and last of 6)
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Molecular mechanism of the site-specific self-cleavage of the RNA phosphodiester backbone by a twister ribozyme
Authors (first, second and last of 5)
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