Buscar
Mostrando ítems 1-5 de 5
Systematic cluster growth: a structure search method for transition metal clusters (2021)
(Royal Society of Chemistry, 2021-02-28)
The systematic cluster growth (SCG) method is a biased structure search strategy based on a seeding process for investigating the structural evolution and growth pattern of transition metal clusters. In SCG, a set of initial ...
On Heteronuclear Isoelectronic Alternatives to [Au13(dppe)5Cl2]3+: Electronic and Optical Properties of the 18-Electron Os@[Au12(dppe)5Cl2] Cluster from Relativistic Density Functional Theory Computations (2021)
(American Chemical Society, 2021)
The development of well-defined atomically precise heteronuclear nanoclusters passivated by protecting ligands is presently a booming area, owing to the fact that doping well-known homonuclear nanostructures allows fine-tuning ...
Reply to ‘Comment on “Structural characterization, reactivity, and vibrational properties of silver clusters: A new global minimum for Ag16”’ by P. V. Nhat, N. T. Si, L. V. Duong and M. T. Nguyen,Phys. Chem. Chem. Phys., 2021,23, DOI: D1CP00646K (2021)
(Royal Society of Chemistry, 2021-06-14)
Recently, P. V. Nhatet al., have discussed and commented on our article (DOI: 10.1039/D0CP04018E) for the case of the most stable structure of Ag15. They have found a new most stable structure (labeled as 15-1) in comparison ...
Visualizing NMR-shielding effect in fullerene-ZnPc aggregates: Characteristic patterns of ZnP-based hosts and encapsulation nature from DFT calculations (2020)
(John Wiley and Sons Inc, 2020-10-09)
The formation of supramolecular aggregates incorporating C60 fullerenes can be followed and characterized by nuclear magnetic resonance (NMR) measurements. Here, we unravel the particular patterns provided by zinc-porphyrin ...
Structural, electronic and magnetic properties of copper(I) cubic clusters (2021)
(Elsevier Ltd, 2020-11-02)
We report the molecular and electronic structure, and the calculated electronic excitation energies, using the time dependent density functional methodologies (TD-DFT), and the induced magnetic field (Bi) of a series of ...