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Electronic and optical properties of [Au(CH3CSS)](4)cluster. A quantum chemistry study
(Royal Society of Chemistry, 2020)
The uses of the sulfur-gold bond in the design of new molecular clusters have gained increasing attention in recent years. Their size and shape are diverse providing a wide variety of optical and electronic properties. ...
Electronic properties of small bimetallic LinCum (n, m ≤ 4) clusters. A comparison with Lin and Cun clusters
(2005)
The electronic structure and geometry of clusters of the type Li nCum, LinCum+1 (n, m ≤ 4), Lin, and Cun (n ≤ 8) were theoretically investigated using density functional methods. The LinCum bimetallic system is important ...
NOVEL ALKYNE AND PHOSPHAALKYNE COUPLING ON AN IR-4 CLUSTER - SYNTHESIS AND MOLECULAR-STRUCTURE OF [IR-4(MU-CO)(CO)(7)(MU(4)-ETA(3)-PH(2)PC(H)C(PH)PCBU(T))(MU-PPH(2))]
(Royal Soc ChemistryCambridgeInglaterra, 1994)
A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin (n = 12–20) clusters
(John Wiley and Sons Inc., 2017)
Theoretical study of the interaction of molecular oxygen with copper clusters
(2005)
A new method based on frontier orbital theory has been used to investigate the binding site of molecular oxygen to neutral and anion copper clusters. It has been shown that one can make useful predictions of the binding ...
Electronic and optical properties of metalloporphyrins of zinc on TiO2 cluster in dye-sensitized solar-cells (DSSC). A quantum chemistry study
(Royal Society of Chemistry, 2017)
© 2017 The Royal Society of Chemistry. Dye-sensitized solar-cell (DSSC) systems have been investigated by calculating light-absorption and electron-injection processes of the LD13 ([5,15-bis(2,6-(1,1-dimethylethyl)-pheny ...
MoCo and MoWNi Clusters as Models for Hydrodesulfurization: A DFT Study of the Geometric, Electronic, and Magnetic Properties of MomCon (3 ≤ m + n ≤ 8) and MoxWyNiz (3 ≤ x + y + z ≤ 8) Clusters
(American Chemical Society, 2019-01)
The geometric, electronic, and magnetic properties of Mo m Co n (3 ≤ m + n ≤ 8) and Mo x W y Ni z (3 ≤ x + y + z ≤ 8) clusters, as models for the hydrodesulfurization process, are investigated from a computational point ...
The Chemistry of Extragalactic Globular ClustersExtragalactic Globular Cluster Systems
(Kissler-Patig, M.Garching, 2020)
Basis set superposition error in atomic cluster calculations
(Elsevier, 1999)
In this work, the basis set superposition error (BSSE) has been analyzed for the systems Cu2, Cu3, Cu6 and Cu13 as prototypes of metallic clusters. Various basis sets have been tested. In addition, pseudopotentials of 1- ...
Metallic behavior of Pd atomic clusters
(2007)
We report a study of the nonmetal-metal transition of free-standing Pd N clusters (2≤N≤21) carried out through two different theoretical approaches that are extensively employed in electronic structure calculations: a ...