Computational chemistry: Difference between revisions
From AAP
Jump to navigationJump to search
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
[[category:Physical chemistry]] | [[category:Physical chemistry]] | ||
'''Question: Is it possible to predict the outcome of a chemical reaction using computer programs instead of experiments?''' | |||
Computational approaches to chemistry can predict the course of chemical reactions in many cases. The feasibility and accuracy of such calculations depends strongly on how many atoms are involved in the reaction. Small systems (a few tens of atoms) can usually be treated with reasonable accuracy and without resorting to massive computational resources. Approximate methods are available for larger systems, but results will vary depending on the nature of the calculation, and may require high performance computing resources. | Computational approaches to chemistry can predict the course of chemical reactions in many cases. The feasibility and accuracy of such calculations depends strongly on how many atoms are involved in the reaction. Small systems (a few tens of atoms) can usually be treated with reasonable accuracy and without resorting to massive computational resources. Approximate methods are available for larger systems, but results will vary depending on the nature of the calculation, and may require high performance computing resources. | ||
-Ed Lyman | -Ed Lyman | ||
Latest revision as of 13:12, 20 October 2014
Question: Is it possible to predict the outcome of a chemical reaction using computer programs instead of experiments?
Computational approaches to chemistry can predict the course of chemical reactions in many cases. The feasibility and accuracy of such calculations depends strongly on how many atoms are involved in the reaction. Small systems (a few tens of atoms) can usually be treated with reasonable accuracy and without resorting to massive computational resources. Approximate methods are available for larger systems, but results will vary depending on the nature of the calculation, and may require high performance computing resources.
-Ed Lyman
