Hydrogenation of 3d‐metal oxide clusters: Effects on the structure and magnetic properties
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25739
Abstract: The geometrical structures and properties of the M8O12, M8O12H8, and M8O12H12 clusters are explored using density functional theory with the generalized gradient approximation for all 3d‐metals M from Sc to Zn. It is found that… read more here.
Keywords: hydrogenation; magnetic moments; spin magnetic; metal ... See more keywords
Assessment of Simultaneous Global Optimization of Geometry and Total Spin of Small Iron Clusters.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01157
Abstract: In this work, simultaneous global optimization of geometry and total spin of small iron clusters Fen (3 ≤ n ≤ 40) is assessed using Simulated Annealing (SA) simulations with forces calculated at the DFT-based Tight-Binding… read more here.
Keywords: total spin; simultaneous global; iron clusters; geometry ... See more keywords
Quantum Circuits for the Preparation of Spin Eigenfunctions on Quantum Computers
Sign Up to like & getrecommendations! Published in 2022 at "Symmetry"
DOI: 10.3390/sym14030624
Abstract: The application of quantum algorithms to the study of many-particle quantum systems requires the ability to prepare wave functions that are relevant in the behavior of the system under study. Hamiltonian symmetries are important instruments… read more here.
Keywords: total spin; preparation; spin eigenfunctions; eigenfunctions quantum ... See more keywords