13 citations · 20 across the 5 of their papers we have counts for
5 papers · 1 filter
Investigations of the g factors and local structure for orthorhombic Cu^{2+}(1) site in fresh PrBa_{2}Cu_{3}O_{6+x} powders
M. Q. Kuang, S. Y. Wu, B. T. Song +1
The electron paramagnetic resonance (EPR) g factors g_x, g_y and g_z of the orthorhombic Cu^{2+}(1) site in fresh PrBa_{2}Cu_{3}O_{6+x} powders are theoretically investigated using…
Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu centers in the calcined catalysts CuO-ZnO
H. M. Zhang, S. Y. Wu, Z. H. Zhang
The spin Hamiltonian parameters for the two Cu centers and in the calcined catalysts CuO-ZnO are theoretically investigated using the high order perturbation formu…
What is the ground-state structure of intermediate-sized carbon clusters?
Ming Yu, Indira Chaudhuri, C. Leahy +2
A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond cl…
Self-Consistent and Environment-Dependent Hamiltonians for Materials Simulations : case Studies on Silicon Structures
C. Leahy, M. Yu, C. S. Jayanthi +1
A reliable semi-empirical Hamiltonian for materials simulations must allow electron screening and charge redistribution effects. Using the framework of linear combination of atomic…
Enhanced Radiative Transition in Si_nGe_m Nanoclusters
Ming Yu, C. S. Jayanthi, David A. Drabold +1
Using an ab-initio molecular dynamics scheme (the Fireball scheme), we determined the equilibrium structure of intermediate size Si_nGe_m (n+m=71) nanoclusters with/without hydroge…