Reliability of HF/IQA, B3LYP/IQA, and MP2/IQA data in interpreting the nature and strength of interactions

2019 ◽  
Vol 21 (20) ◽  
pp. 10244-10260 ◽  
Author(s):  
Ignacy Cukrowski
Keyword(s):  
Quantitative Interpretation ◽  
Qualitative Picture

Using CCSD/BBC1/IQA as a reference to describe interactions in glycol conformers, including O4⋯H6 and O3⋯O4 interactions, B3LYP/IQA data produced an exact qualitative picture and exceptionally reliable IQA energy changes, resulting in a perfectly comparable FAMSEC-based quantitative interpretation.

Quantitative interpretation of infrared absorption bands from hexagonal, cubic and mixed boron nitride films

1998 ◽  
Vol 7 (11-12) ◽  
pp. 1657-1662 ◽  
Author(s):  
M.A. Djouadi ◽  
S. Ilias ◽  
D. Bouchier ◽  
J. Pascallon ◽  
G. Sené ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Infrared Absorption ◽  
Quantitative Interpretation ◽  
Absorption Bands ◽  
Boron Nitride Films ◽  
Infrared Absorption Bands

Digital compression of echocardiograms: Impact on quantitative interpretation of color doppler velocity

1996 ◽  
Vol 9 (5) ◽  
pp. 606-615 ◽  
Author(s):  
James D. Thomas ◽  
Shalabh Chandra ◽  
Tom H. Karson ◽  
Min Pu ◽  
Pieter M. Vandervoort
Keyword(s):  
Color Doppler ◽  
Doppler Velocity ◽  
Quantitative Interpretation ◽  
Digital Compression

On Extension of “Heatline” and “Massline” Concepts to Reacting Flows Through Use of Conserved Scalars

2002 ◽  
Vol 124 (4) ◽  
pp. 791-799 ◽  
Author(s):  
Achintya Mukhopadhyay ◽  
Xiao Qin ◽  
Suresh K. Aggarwal ◽  
Ishwar K. Puri
Keyword(s):  
Diffusion Coefficients ◽  
Reacting Flows ◽  
Scalar Transport ◽  
Zero Gravity ◽  
Two Dimensional ◽  
Total Enthalpy ◽  
Mass Fractions ◽  
New Formulation ◽  
Elemental Mass ◽  
Qualitative Picture

A new formulation for extending the concept of heatlines and masslines to reacting flows through use of conserved scalars has been proposed. The formulation takes into account the distinct diffusion coefficients of different species. Results have been obtained for a number of two-dimensional nonreacting and reacting free shear flows under normal and zero gravity. For nonreacting flows, total enthalpy and elemental mass fractions have been used as the transported conserved scalars. For reacting flows, mixture fractions, defined as normalized elemental mass fractions and enthalpy, have been employed. The results show this concept to be a useful tool for obtaining better insights into the global qualitative picture of scalar transport for both nonreacting and reacting flows.

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