OSPR analysis of HPLC column capacity factors for a set of high-energy materials using electronic van der Waals surface property descriptors computed by transferable atom equivalent method

Journal of Computational Chemistry

Volumn 18, Issue 2, 1997, Pages 182-197

  Breneman, Curt M ^a   Rhem, Marlon ^a  

^a RENSSELAER POLYTECHNIC INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000431584     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19970130)18:2<182::AID-JCC4>3.0.CO;2-R     Document Type: Article

References (45)

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32. Techniques for extracting molecular electrostatic potential information from MELDA assemblies are said to be undergoing development, and may be included in that package by the time this article is published.
33. The local ionization potential is an energy-weighted electron density property first described by Professor Peter Politzer. Extrema of this function were used in prior QSAR/QSPR studies by the Politzer group, and in that role the IP parameter was included as one of the GIPFs (generalized interaction properties functions). See P. Sjoberg, J. S. Murray, T. Brinck, and P. Politzer, Can. J. Chem., 68, 1440 (1990).
34. The importance of this standard orientation will become clear as the recombination algorithm is discussed.
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41. The MARCH94 program was designed locally and written by Marlon Rhem, Chris Whitehead, and Curt Breneman.
42. A detailed comparison of TAE/RECON data to that obtained form the MARCH94 ab initio program is the subject of another study. The results of TAE/RECON reconstructions were compared to MARCH94 calculations for a set of 110 molecules in ref. 23.
43. The PLSPC4 program package was written in Microsoft Windows™ APL by Dr. Charles Heckler of Eastman Kodak, Inc. Among many other analytical and graphical capabilities, this versatile program includes partial least-squares analysis (PLS) as well as principle component analysis (PCA) and all-possible subsets (APS) regression. The PLSPC program is equipped to read QSAR Meta File (QMF) files, EXCEL worksheets, free-format text files, and its own proprietary archive format. The PLSPC program is a limited distribution product that was made available to members of Kodak Scientific Computing group. Future public release of the program is possible.
44. 3 isosurface, and arise from STO-5G or 6G wave functions, they are not directly comparable with the GIPF values calculated using TAEs. Since they are meant to be proportional to various molecular properties, this difference does not matter as long as GIPF indices from the two sources are not mixed in a given model. TAE-derived GIPFs are derived at a HF/6-31+G* equivalent level of theory.
45. C. M. Breneman, M. Rhem, T. R. Thompson, and M. H. Dung, In the ACS Symposium volume Modeling the Hydrogen Bond, D. Smith, Ed., August 1993, pp. 152-174.