Matches in SemOpenAlex for { <https://semopenalex.org/work/W1567478916> ?p ?o ?g. }
- W1567478916 abstract "Publisher Summary Molecular modeling covers a wide range of techniques and the calculation of an even wider range of properties. Although for polymers, the possibility of treating a polymer chain quantum mechanically is formidable, it is clear that the modeling approach allows calculations on monomers, dimmers, and oligomers to guide the interpretation of many spectroscopic observations with great success. For those systems, where longer times scales and larger size scales are important, molecular mechanics and molecular dynamics methods are available, but the issue of the force field and the approximations that it introduces remain significant. The key to the change in attitude to modeling and its role have to lie in the availability of mature algorithms with well-known and well-understood properties. The density functional theory method in quantum mechanics has introduced a new era in applications of quantum mechanical methods." @default.
- W1567478916 created "2016-06-24" @default.
- W1567478916 creator A5009120271 @default.
- W1567478916 date "2008-01-01" @default.
- W1567478916 modified "2023-09-25" @default.
- W1567478916 title "Chapter 17 The Supporting Role of Molecular Modelling and Computational Chemistry in Polymer Analysis" @default.
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