Skip to main content

Mathematical Challenges from Theoretical/Computational Chemistry (1995) / Chapter Skim
Currently Skimming:

Executive Summary
Pages 1-6

The Chapter Skim interface presents what we've algorithmically identified as the most significant single chunk of text within every page in the chapter.
Select key terms on the right to highlight them within pages of the chapter.


From page 1...
... Theoretical chemistry has also sought to devise and to implement quantitative algorithms for organizing massive amounts of data from the laboratory, and for predicting the course and extent of chemical phenomena in situations that are difficult or even impossible to observe directly; thus, today it is difficult to classify many lines of research as either "theoretical" or "computational." This report tends toward the term theoretical/computational any distinction between the two areas is rather misleading because the subject demands both quantitative characterization and conceptual understanding. Computational chemistry has its roots in the early attempts by theoretical physicists, beginning in 192S, to solve the Schrodinger equation using hand-cranked calculating machines.
Read the entire page →
From page 2...
... ; and insights into molecular structure have been gained from mathematical results in group theory and topology. In scanning the research needs of theoretical/computational chemistry, the committee found opportunities for synergistic research with almost the entire mathematical sciences community, where that term is used in its broadest sense to include core and applied mathematicians, statisticians, operations researchers, and theoretical computer scientists.
Read the entire page →
From page 3...
... 1 r ~ war or ~ ~ ~—~ I ~ ~ ~ ~ ~ ~ ~ ~ .
Read the entire page →
From page 4...
... · The system of prizes and awards administered by the mathematical sciences and chemistry professional societies is currently not geared to recognize and reward interdisciplinary collaborative research advances. · The national environment including Congress, funding agencies, and the professional societies (see, e.g., Joint Policy Board for Mathematics, 1994)
Read the entire page →
From page 5...
... programs such as the University-Industry Cooperative Research Program in the Mathematical Sciences; Industry-Based Graduate Research Assistantships and Cooperative Fellowships in the Mathematical Sciences; Mathematical Sciences University-Industry Postdoctoral Research Fellowships; and Mathematical Sciences University-Industry Senior Research Fellowships. Another opportunity in this regard exists at the Institute for Mathematics and Its Applications at the University of Minnesota, which has an active industrial postdoctoral research program with the aim of broadening the perspectives of recent doctoral recipients in the mathematical sciences and preparing them for research careers involving industrial interaction.
Read the entire page →

Key Terms

  • computational chemistry
  • chemical sciences
  • synergistic research
  • mathematical society
  • policy board

  • subjective assessment
  • mathematical scientists
  • mathematical challenges
  • traditional disciplinary
  • theoretical chemistry

  • american mathematical
  • postdoctoral research
  • chemistry departments
  • chemistry communities
  • joint policy

  • especially inhibiting
  • quantitative information
  • highly accurate
  • fundamental scientific
  • provided vital

  • mathematical results
  • focused interdisciplinary
  • numerical approximations
  • panel discussions
  • collaboration involving

  • named lectureships
  • underpins rational
  • successful products
  • reward interdisciplinary
  • computer scientists


    • This material may be derived from roughly machine-read images, and so is provided only to facilitate research.
    More information on Chapter Skim is available.