Electronic structure of DNA dimer units,d(AG) ·d, (CT),d(TG) ·d(CA), ·d(GT), andd(GA), in A and B conformations byDV-Xα cluster calculations

1994 ◽  
Vol 49 (6) ◽  
pp. 849-875 ◽  
Author(s):  
Takako Shinoda ◽  
Nobuyuki Shima ◽  
Masaru Tsukada
Keyword(s):  
Electronic Structure ◽  
Cluster Calculations

THE ADSORPTION AND BONDING OF H2S ON THE α-FeOOH(110) SURFACE

2007 ◽  
Vol 14 (02) ◽  
pp. 209-217 ◽  
Author(s):  
S. SIMONETTI ◽  
D. DAMIANI ◽  
A. JUAN ◽  
G. BRIZUELA
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Minimum Energy ◽  
Stable Configuration ◽  
Molecular Adsorption ◽  
Cluster Calculations

The electronic structure of H 2 S adsorbed on the goethite (110) surface has been studied by ASED-MO cluster calculations. We have studied both the perpendicular and the parallel H 2 S molecular adsorption on the FeOOH (110) surface. We have analyzed the adsorption configuration energies including rotation. The parallel species does not rotate during adsorption and corresponds to the most stable configuration. We have also studied the bonding contributions for the minimum energy configuration and the density of states plots.

Crystal excitation: survey of many-electron Hartree-Fock calculations of self-trapped excitons in insulating crystals

1992 ◽  
Vol 341 (1661) ◽  
pp. 221-231 ◽  
Keyword(s):  
Electronic Structure ◽  
Alkali Halides ◽  
Oxide Materials ◽  
Theoretical Methods ◽  
Hartree Fock ◽  
Cluster Calculations ◽  
Quantum Cluster ◽  
Similarities And Differences

To model successfully the diversity of electronic structure exhibited by excitons in alkali halides and in oxide materials, it is necessary to use a variety or combination of theoretical methods. In this review we restrict our discussion to the results of embedded quantum cluster calculations. By considering the results of such studies, it is possible to recognize the general similarities and differences in detail between the various exciton models in these materials.

Electronic structure of a-Si3N4 : AB initio cluster calculations and soft X-ray emission spectroscopy study

1989 ◽  
Vol 114 ◽  
pp. 495-497 ◽  
Author(s):  
E.P. Domashevskaya ◽  
Yu.K. Timoshenko ◽  
V.A. Terekhov ◽  
E.N. Desyatirikova ◽  
E.Yu. Bulycheva ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Emission Spectroscopy ◽  
Spectroscopy Study ◽  
X Ray ◽  
Cluster Calculations

Probing actinide electronic structure through pu cluster calculations

2013 ◽  
Vol 113 (16) ◽  
pp. 1957-1965 ◽  
Author(s):  
Mickhail V. Ryzhkov ◽  
Alexei Mirmelstein ◽  
Sung-Woo Yu ◽  
Brandon W. Chung ◽  
James G. Tobin
Keyword(s):  
Electronic Structure ◽  
Cluster Calculations

Stability of the Pd-Co-Ni-Cu-P Metallic Glasses

2007 ◽  
Vol 1048 ◽  
Author(s):  
Daisuke Fukamaki ◽  
Tsunehiro Takeuchi ◽  
Masashi Hasegawa ◽  
Kazuo Soda ◽  
Hirokazu Sato ◽  
...  
Keyword(s):  
Activation Energy ◽  
Thermal Analysis ◽  
Free Energy ◽  
Electronic Structure ◽  
Metallic Glass ◽  
Internal Energy ◽  
Metallic Glasses ◽  
Photoemission Spectroscopy ◽  
First Principle ◽  
Cluster Calculations

AbstractStability of Pd-Co-Ni-Cu-P metallic glass was investigated in terms of free energy using first principle cluster calculations, thermal analysis, and photoemission spectroscopy measurements. We found that the internal energy of the Pd-based metallic glasses is dominated by the electronic structure near the Fermi level. The analyses on the electronic structure and local atomic arrangements indicate that the substitution of cobalt or a hypothetical atom Co0.5Cu0.5 for nickel in the Pd40Ni40P20 metallic glass decreases the free energy of the Pd-Ni-P metallic glass by increasing entropy without altering significantly internal energy. On the basis of the idea mentioned above, we prepared Pd28Co24Ni24P24, Pd25Co25Ni25P25 and Pd40Co40/3Ni40/3Cu40/3P20 metallic glasses. These metallic glasses certainly showed the nearly highest TX, which directly reflect the activation energy against crystallization, among the Pd-based metallic glasses ever reported.

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