DOI: 10.1073/pnas.97.16.8879. Information theory, atoms in molecules, and molecular similarity

Information theory, atoms in molecules, and molecular similarity

10.1073/pnas.97.16.8879

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

Abstract

Using information theory, it is argued that from among possible definitions of what an atom is when it is in a molecule, a particular one merits special attention. Namely, it is the atom defined by the “stockholders partitioning” of a molecule invented by Hirshfeld [(1977) Theor. Chim. Acta 44, 129]. The theoretical tool used is the minimum entropy deficiency principle (minimum missing information principle) of Kullback and Liebler [(1951) Ann. Math. Stat. 22, 79]. A corresponding analysis is given of the problem of assessing similarity between molecules or pieces of molecules.

Bibliography

Nalewajski, R. F., & Parr, R. G. (2000). Information theory, atoms in molecules, and molecular similarity. Proceedings of the National Academy of Sciences, 97(16), 8879â8882.

Authors 2

Roman F. Nalewajski (first)
Robert G. Parr (additional)

References 33 Referenced 342

R F W Bader An Introduction to the Electronic Structure of Atoms and Molecules (Clarke, Toronto, 1970). / An Introduction to the Electronic Structure of Atoms and Molecules by Bader R F W (1970)
R F W Bader Atoms in Molecules (Oxford, New York, 1994). / Atoms in Molecules by Bader R F W (1994)
10.1016/S0065-3276(08)60326-3
10.1016/0009-2614(88)87203-8
10.1098/rspa.1951.0244
10.1063/1.1749731
10.1063/1.1740588
10.1063/1.436185
10.1002/qua.560260508
10.1063/1.450467
10.1063/1.450468
10.1063/1.450977
10.1063/1.450978
10.1002/(SICI)1097-461X(2000)77:1<403::AID-QUA40>3.0.CO;2-9
10.1007/BF00549096
10.1002/cpa.3160100201
10.1103/RevModPhys.34.326
10.1063/1.1675044
10.1002/j.1538-7305.1948.tb01338.x
S Kullback Information Theory and Statistics (Wiley, New York, 1959). / Information Theory and Statistics by Kullback S (1959)
A M Mathai, P N Rathie Basic Concepts in Information Theory and Statistics (Wiley, New York, 1975). / Basic Concepts in Information Theory and Statistics by Mathai A M (1975)
S B Sears Ph.D. thesis (University of North Carolina, Chapel Hill, 1980). / Ph.D. thesis by Sears S B (1980)
10.1002/ijch.198000018
10.1103/PhysRev.106.620
10.1214/aoms/1177729694
10.1103/PhysRevA.54.259
10.1103/PhysRev.136.B864
R G Parr, W Yang Density Functional Theory of Atoms and Molecules (Oxford, New York, 1989). / Density Functional Theory of Atoms and Molecules by Parr R G (1989)
10.1002/qua.560530606
10.1107/S0108768191003932
10.1126/science.114.2973.670
10.1016/S0009-2614(98)00936-1
10.1073/pnas.040539297

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:35 a.m.)
Deposited	3 years, 4 months ago (April 13, 2022, 5:29 p.m.)
Indexed	1 day, 16 hours ago (Aug. 29, 2025, 6:16 a.m.)
Issued	25 years ago (Aug. 1, 2000)
Published	25 years ago (Aug. 1, 2000)
Published Online	25 years ago (Aug. 1, 2000)
Published Print	25 years ago (Aug. 1, 2000)

Funders 0

None

BibTeX

@article{Nalewajski_2000, title={Information theory, atoms in molecules, and molecular similarity}, volume={97}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.97.16.8879}, DOI={10.1073/pnas.97.16.8879}, number={16}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Nalewajski, Roman F. and Parr, Robert G.}, year={2000}, month=aug, pages={8879–8882} }

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