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- W2018806666 abstract "I have used mathematica to solve several problems that relate to the symbolic calculation of the ‘molecular integrals’ that are a mainstay of computational chemistry. This work has provided many new results of chemical and mathematical interest, and it has led to a powerful programming methodology that I call mathscape that uses a novel open ended set of macros. Some further work on molecular integrals is presented here, largely as an introduction to mathscape . I discuss (1) the immediate mathematical problem of the ‘ J ’ integrals, (2) the key features of mathscape , (3) a novel reduction of the J integrals, (4) the chemical context of this work, and (5) the computer science context." @default.
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- W2018806666 title "Mathscape and molecular integrals" @default.
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- W2018806666 doi "https://doi.org/10.1016/j.jsc.2006.07.002" @default.
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