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Representation of square‐cell configurations in the complex plane: Tools for the characterization of molecular monolayers and cross sections of molecular surfaces
Author(s) -
Walker P. Duane,
Mezey Paul G.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560430307
Subject(s) - monolayer , lattice (music) , planar , square lattice , representation (politics) , face (sociological concept) , characterization (materials science) , mathematics , physics , chemistry , materials science , molecular physics , geometry , condensed matter physics , computer science , optics , nanotechnology , social science , computer graphics (images) , sociology , politics , acoustics , law , political science , ising model
Two numerical codes, a complex face vector F and a real face vector D are developed for the characterization of square‐cell configurations (lattice animals), used for representing the shapes of molecular monolayers and cross sections of molecular surfaces. The real face vector D represents all the intrinsic properties, size, and shape of the lattice animal. The complex face vector F contains complete information about the size, the shape, and also the placement of the particular lattice animal with respect to the lattice. Based on the properties of the face vectors, a method is developed for the classification of similar animals into equivalence classes. The face vector method is proposed for an algorithmic, nonvisual computer analysis of similarity of shapes of molecular monolayers and planar domains of cross sections of molecular surfaces, approximated by lattice animals.