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Publicaciones en la fuente THEORETICAL CHEMISTRY ACCOUNTS

Tipo Año Título Fuente
Artículo2019Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3-dithiole-2-thione-4,5-dithiolate ligand on TiO2(101) surface from first-principles calculationsTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2018TiO2 nanotubes sensitized with CdSe quantum dotsTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2017Development of a polarizable and flexible model of the hydrated ion potential to study the intriguing case of Sc(III) hydrationTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2017First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizersTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2017Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tensionTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2017Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effectsTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2016Information-theoretic space from simple atomic and molecular systems to biological and pharmacological moleculesTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2016Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT studyTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2013Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfacesTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2013Simulating the optical properties of CdSe clusters using the RT-TDDFT approachTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2011Analysis of the magnetic coupling in nitroxide organic biradicalsTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2011Comparative study of the hydrolysis of a third- and a first-generation platinum anticancer complexesTHEORETICAL CHEMISTRY ACCOUNTS
Editorial2011Theoretical and computational chemistry in SpainTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2010Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theoryTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2010Extending the active space in multireference configuration interaction calculations of magnetic coupling constantsTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2010Optimization of multi-classifiers for computational biology: application to gene finding and expressionTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2006Accurate determination of the electronic structure parameters of the spin ladder compounds SrCu2O3, Sr2Cu3O5 and CaCu2O3THEORETICAL CHEMISTRY ACCOUNTS
Artículo2006Analysis of main factors determining the prediction of stabilization energies of halide-water clustersTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2006Hydration structure and dynamic properties of the square planar Pt(II) aquaion compared to the Pd(II) caseTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2006Structure and dynamics of methyl-substituted beryllocene: [Be(C5Me5)(2)]THEORETICAL CHEMISTRY ACCOUNTS
Editorial2006Theoretical chemistry of metal and single ions in solutionsTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2004A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion-water interaction potentialTHEORETICAL CHEMISTRY ACCOUNTS
Artículo2000A first principles study of Pd deposition on the TiO2(110) surfaceTHEORETICAL CHEMISTRY ACCOUNTS