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scopus(6)
A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods
ArticleAbstract: A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electronPalabras claves:Autores:Duran M., Mestres J., Ramón Carbö-D̈orca, Solà M.Fuentes:scopusModeling the structure-property relationships of nanoneedles: A journey toward nanomedicine
ArticleAbstract: Innovative biomedical techniques operational at the nanoscale level are being developed in therapeutPalabras claves:Carbon nanoneedle, Chemical hardness, Computational modeling, Electrophilicity, Nanomedicine, structure-property relationshipsAutores:Cavallo L., Poater A., Poater J., Ramón Carbö-D̈orca, Saliner A.G., Solà M., Worth A.P.Fuentes:scopusThe use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions
ArticleAbstract: Exact quantum molecular overlaplike and Coulomb-like self-similarity measures are studied in a selecPalabras claves:Autores:Duran M., Mestres J., Oliva J.M., Ramón Carbö-D̈orca, Solà M.Fuentes:scopusSix questions on topology in theoretical chemistry
ArticleAbstract: The paper collects the answers of the authors to the following questions:. •What is the significancePalabras claves:Chemical concepts, Methodology, Observables, Topological methodsAutores:Ayers P.W., Boyd R.J., Bultinck P., Caffarel M., Causá M., Cioslowski J., Contreras-Garcia J., Cooper D.L., Coppens P., Gatti C., Grabowsky S., Lazzeretti P., Macchi P., Martín Pendás Á., Popelier P.L.A., Ramón Carbö-D̈orca, Ruedenberg K., Rzepa H., Savin A., Sax A., Schwarz W.H.E., Shahbazian S., Silvi B., Solà M., Tsirelson V.Fuentes:scopusNanosized trigonal prismatic and antiprismatic Cu<sup>II</sup> coordination cages based on tricarboxylate linkers
ArticleAbstract: 3D coordination cages have been synthesized via the supramolecular 3 + 2 self-assembly of macrocycliPalabras claves:Autores:Angela Datcu, Company A., Costas M., Gómez L., Güell M., Imaz I., Luis J.M., Mugnaini V., Ribas X., Roques N., Solà M., Veciana J.Fuentes:scopusNine questions on energy decomposition analysis
ArticleAbstract: The paper collects the answers of the authors to the following questions: Is the lack of precision iPalabras claves:chemical bonding, energy decomposition analysis, interaction energy, partitioning, status of the methodsAutores:Andrés J., Ayers P.W., Boto R.A., Chermette H., Cioslowski J., Contreras-Garcia J., Cooper D.L., Frenking G., Gatti C., Heidar-Zadeh F., Joubert L., Martín Pendás Á., Matito E., Mayer I., Misquitta A.J., Mo Y., Pilmé J., Popelier P.L.A., Rahm M., Ramón Carbö-D̈orca, Ramos-Cordoba E., Salvador P., Schwarz W.H.E., Shahbazian S., Silvi B., Solà M., Szalewicz K., Tognetti V., Weinhold F., Zins É.L.Fuentes:scopus