TY - JOUR
T1 - Philosophy of mathematical chemistry
T2 - A personal perspective
AU - Basak, Subhash C.
PY - 2013
Y1 - 2013
N2 - This article discusses the nature of mathematical chemistry, discrete mathematical chemistry in particular. Molecules and macromolecules can be represented by model objects using methods of discrete mathematics, e.g., graphs and matrices. Mathematical formalisms are further applied on the model objects to distill various quantitative characteristics. The end product of such an exercise can be a better understanding of chemistry, the development of quantitative scales for qualitative notions of chemistry, or an illumination of the structural basis of chemical and biological properties. The aforementioned aspects of mathematical chemistry are discussed based on my own practitioner's perspective.
AB - This article discusses the nature of mathematical chemistry, discrete mathematical chemistry in particular. Molecules and macromolecules can be represented by model objects using methods of discrete mathematics, e.g., graphs and matrices. Mathematical formalisms are further applied on the model objects to distill various quantitative characteristics. The end product of such an exercise can be a better understanding of chemistry, the development of quantitative scales for qualitative notions of chemistry, or an illumination of the structural basis of chemical and biological properties. The aforementioned aspects of mathematical chemistry are discussed based on my own practitioner's perspective.
KW - Mathematical chemistry
KW - Molecular graph
KW - Quantitative structureactivity relationship (QSARs)
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M3 - Article
AN - SCOPUS:84884149587
SN - 1433-5158
VL - 19
SP - 3
EP - 17
JO - Hyle
JF - Hyle
IS - 1
ER -