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scholarly journals A New Charge Analysis Derived From the Results of Semi-Emprical Mo-Lcao Calculation

2012 ◽  
Vol 56 (2) ◽  
pp. 195-200
Author(s):  
Hayriye Yilmaz ◽  
Emre Cahit Ceyhan ◽  
Yahya Guzel
Keyword(s):  
Lcao Calculation ◽  
Charge Analysis

LCAO calculation of water adsorption on (001) surface of Y-doped BaZrO3

2011 ◽  
Vol 188 (1) ◽  
pp. 25-30 ◽  
Author(s):  
R.A. Evarestov ◽  
A.V. Bandura
Keyword(s):  
Water Adsorption ◽  
Lcao Calculation

LCAO calculation of neutral defects in GaN

2005 ◽  
Vol 2 (7) ◽  
pp. 2525-2528
Author(s):  
A. Gulans ◽  
R. A. Evarestov ◽  
I. Tale ◽  
C.C. Yang
Keyword(s):  
Lcao Calculation

Few-Atomic Silver Clusters in Zeolites:  Ab Initio MO LCAO Calculation and Optical Spectroscopy

2000 ◽  
Vol 104 (51) ◽  
pp. 12105-12110 ◽  
Author(s):  
Valerij S. Gurin ◽  
Nina E. Bogdanchikova ◽  
Vitalii P. Petranovskii
Keyword(s):  
Ab Initio ◽  
Optical Spectroscopy ◽  
Silver Clusters ◽  
Lcao Calculation ◽  
Atomic Silver ◽  
Ab Initio Mo

Electronic structure of thin films of zinc-blende GaN(0 0 1): LCAO calculation

Vacuum ◽  
1999 ◽  
Vol 54 (1-4) ◽  
pp. 155-160 ◽  
Author(s):  
B. Stankiewicz ◽  
L. Jurczyszyn
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Zinc Blende ◽  
Lcao Calculation

scholarly journals Compton Profile of Boron Nitride

1993 ◽  
Vol 48 (1-2) ◽  
pp. 310-314 ◽  
Author(s):  
B. L. Ahuja ◽  
Anil Gupta ◽  
B. K. Department of Physics, M. Regional
Keyword(s):  
Boron Nitride ◽  
Gamma Rays ◽  
Hexagonal Boron Nitride ◽  
Compton Profile ◽  
Present Measurement ◽  
Lcao Calculation ◽  
Ge Detector ◽  
Good Agreement ◽  
Hf Calculations

Abstract The Compton profile of hexagonal boron nitride has been measured using 59.54 keV gamma rays and a planar Ge detector. The results are compared with theoretical Compton profiles calculated for various ionic arrangements and with those available from a bond orbital model, LCAO and SC canonical HF calculations. The LCAO calculation is in relatively good agreement with the present measurement.

scholarly journals Hartree-Fock-Slater LCAO calculation of the Mössbauer parameters of some antimony compounds

1983 ◽  
Vol 78 (3) ◽  
pp. 391-404 ◽  
Author(s):  
Walter Ravenek ◽  
Jan W.M. Jacobs ◽  
Ad van der Avoird
Keyword(s):  
Hartree Fock ◽  
Lcao Calculation ◽  
Mössbauer Parameters

MO LCAO calculation of the barrier to rotation around the C=C bond in? -nitro-?-methylaminoacrylic ester and its anion

1982 ◽  
Vol 31 (1) ◽  
pp. 115-118
Author(s):  
Yu. A. Borisov ◽  
K. K. Babievskii ◽  
V. I. Bakhmutov ◽  
Yu. T. Struchkov ◽  
�. I. Fedin
Keyword(s):  
Lcao Calculation
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