Computational Chemistry

Name:
Computational Chemistry
Detailed information:
Use of computers in organic synthesis and in chemical engineering as a more efficient means of research than conventional laboratory experimentation. The capacity of sophisticated computers for fast mathematical calculations has made them an invaluable aid in exploring and evaluating the more likely pathways for a given organic synthesis, for which there may be innumerable possible sequences. The term heuristic is applied to such procedures. Computers can also handle the vast complexity of quantum-mechanical calculations and aid in the elucidation of the complicated molecular structures that occur in pharmaceutical compounds and recombinant-DNA research. The Quantum Chemistry Program Exchange at Indiana University offers many programs in this field, from subroutines to major computational systems. Chemical engineers utilize computers to develop more thermodynamically efficient procedures and to consolidate overall plant operations, especially in the areas of energy consumption, reaction rates, and hazardous waste problems.See Retrosynthesis.Note: Notwithstanding the immense capability of computers to point the way to solutions of chemical and engineering problems, experimentation will remain the ultimate proof of theory. It is interesting to speculate how much time and effort such empirical scientists as Goodyear and Edison could have saved had computers been available to them.