The Short-Range Structure of Aluminophosphate Oxynitride Catalysts. An ab Initio and Experimental Study

1999 ◽  
Vol 103 (49) ◽  
pp. 10850-10857 ◽  
Author(s):  
Antonio Márquez ◽  
Javier Fernández Sanz ◽  
José J. Benítez ◽  
Miguel A. Centeno ◽  
José Antonio Odriozola
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Short Range ◽  
Short Range Structure

scholarly journals Short-range structure, the role of bismuth and property-structure correlations in bismuth borate glasses

2021 ◽  
Author(s):  
Christos P.E. Varsamis ◽  
Nikos Makris ◽  
Christina Valvi ◽  
E. I. Kamitsos
Keyword(s):  
Short Range ◽  
Composition Range ◽  
Reflectance Spectra ◽  
Borate Glasses ◽  
Infrared Reflectance ◽  
Bismuth Borate ◽  
Splat Quenching ◽  
Structure Correlations ◽  
Short Range Structure

Bismuth-containing borate glasses, xBi2O3-(1-x)B2O3, were synthesized in the broad composition range 0.20≤x≤0.80 by melting in Pt crucibles and splat-quenching between two metal blocks. Infrared reflectance spectra, measured in the range...

Theory of simple classical fluids: Universality in the short-range structure

1979 ◽  
Vol 20 (3) ◽  
pp. 1208-1235 ◽  
Author(s):  
Yaakov Rosenfeld ◽  
N. W. Ashcroft
Keyword(s):  
Short Range ◽  
Classical Fluids ◽  
Short Range Structure

Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity

2002 ◽  
Vol 91 (3) ◽  
pp. 363-368 ◽  
Author(s):  
V. Van Speybroeck ◽  
M. Waroquier ◽  
Y. Martelé ◽  
E. Schacht
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Effect Of Structure

Relativistic AB Initio calculations of the properties of ionic solids

1986 ◽  
Vol 320 (1553) ◽  
pp. 107-158 ◽  
Keyword(s):  
Ab Initio ◽  
Short Range ◽  
Correlation Energy ◽  
Electron Gas ◽  
Empirical Method ◽  
Coulombic Interactions ◽  
Ionic Solids ◽  
Electron Correlation Energy ◽  
Crystal Properties ◽  
Semi Empirical

Relativistic ab initio calculations of inter-ionic potential energies are used to develop a reliable non-empirical method for predicting the properties of ionic solids containing the heaviest ions. A physically realistic method for describing the non-negligible differences between free and in-crystal ion wavefunctions is described. Functions are presented for describing the partial quenching, arising from ion wavefunction overlap, of the standard long-range form of the inter-ionic dispersive attractions. These attractions are shown to be distinct from the contributions to the inter-ionic potentials that arise from that portion of the electron correlation energy which is nonzero solely because of overlap of the ion wavefunctions. The results presented for NaCl, MgO and the fluorides of Li, Na, Ag and Pb show that these modifications overcome the deficiencies of previous calculations. Ab initio predictions of the closest cation-cation and anion-anion short-range interactions, which are not available from semi-empirical fits to experimental data, are presented. The non-point coulombic interactions between pairs of anions, derived by adding the dispersive attractions to the short-range interactions, are compared with previous semi-empirical and approximate ab initio results. The uncorrelated short-range inter-ionic potentials computed exactly are compared with those predicted from electron-gas theory. The use of the electron-gas approximation to describe any of these potentials degrades the quality of the predicted crystal properties.

Short-Range Structure and Cation Bonding in Calcium−Aluminum Metaphosphate Glasses

2005 ◽  
Vol 44 (2) ◽  
pp. 423-430 ◽  
Author(s):  
J. Schneider ◽  
S. L. Oliveira ◽  
L. A. O. Nunes ◽  
F. Bonk ◽  
H. Panepucci
Keyword(s):  
Short Range ◽  
Short Range Structure

Deuteron form factors and the short-range structure of the deuteron

1990 ◽  
Vol 41 (5) ◽  
pp. 2438-2441 ◽  
Author(s):  
R. Dymarz ◽  
F. C. Khanna
Keyword(s):  
Short Range ◽  
Form Factors ◽  
Short Range Structure

Short range orders in molten Al: An ab initio molecular dynamics study

2014 ◽  
Vol 93 ◽  
pp. 97-103 ◽  
Author(s):  
Jianbo Ma ◽  
Yongbing Dai ◽  
Wei Zhou ◽  
Jiao Zhang ◽  
Jun Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Short Range ◽  
Ab Initio Molecular Dynamics

scholarly journals Short-range structure and thermal properties of lead tellurite glasses

2017 ◽  
Author(s):  
Hirdesh ◽  
Amarjot Kaur ◽  
Atul Khanna ◽  
Fernando Gonzàlez
Keyword(s):  
Thermal Properties ◽  
Short Range ◽  
Tellurite Glasses ◽  
Short Range Structure

Short-Range Structure and Dynamics of Metal Films

1993 ◽  
pp. 17-31
Author(s):  
T. L. Ainsworth ◽  
E. Krotscheck ◽  
W. M. Saslow
Keyword(s):  
Short Range ◽  
Metal Films ◽  
Structure And Dynamics ◽  
Short Range Structure
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