Mostrando 5 resultados de: 5
Área temáticas
Farmacología y terapéutica(2)
Química física(2)
Química inorgánica(2)
Química orgánica(2)
Ciencias de la computación(1)
An algorithm based on Wang-Landau sampling for finding the global minimum of atomic clusters
ArticleAbstract: In this work we present an algorithm for finding the global minimum of the energy in atomic clustersPalabras claves:Global minimization, Lennard-Jones clusters, Monte Carlo simulations, Wang-Landau algorithmAutores:Luis Rincon, Ruiz J.C.Fuentes:googlescopusCooperative efects on the formation of 4-methyloxycarbonyl-2-azetidinone clusters
Conference ObjectAbstract: In this paper we study the manifestations of cooperative effects in the formation of clusters4-methyPalabras claves:Cooperative effects, Hydrogen bond, supramolecular structureAutores:Almeida R., Delgado G.E., Luis E. Seijas, Luis Rincon, Mora And A.Fuentes:scopusOn the electron density localization in HF cyclic clusters
ArticleAbstract: In this work we study the electron density localization/delocalization in HF clusters. In order to dPalabras claves:Cooperative effects, DFT, HF clusters, Hydrogen bondAutores:Almeida R., Luis E. Seijas, Luis Rincon, Lunar A.Fuentes:scopusQuantum similarity studies on the antimalarial agent artemisinin
ArticleAbstract: In this work, a QSAR analysis of antimalarial activities of a set of 21 ester and ether derivativesPalabras claves:Artemisinin, MALARIA, Molecular similarity, QSARAutores:Almeida R., Fernández A., Luis RinconFuentes:googlescopusThe performance of HF and DFT/B3LYP in the estimation of the radiative efficiencies of greenhouse gases
ArticleAbstract: In this work, we use electronic structure calculations, at the RHF and DFT/B3LYP level of theory, coPalabras claves:density functional theory, greenhouse gases, Radiative efficiencyAutores:Almeida R., Dávila K.L., Luis E. Seijas, Luis RinconFuentes:scopus