Sure, much can be learned by a study of molecular structure, but this is only part of the story. Computational chemistry might be defined as the application of numerical calculations in the study of chemical problems. I regard the use of artificial intelligence in chemistry as computational chemistry as well. Computational method is understood to be any algorithm implemented on a computer. Best wishes, Kenneth.
Computational method is understood to be any algorithm implemented on a computer.
Valid computations can be done on a napkin with a pencil. Granted the computer allows more sophisticated calculations but they are nevertheless calculations. It seems from this discussion that some folks feel computational chemistry and molecular modeling are separate sets but that have an intersecting or overlapping region. Jeffrey L. Nauss, PhD Dir. According to this definition, everything that requires the use of computers in chemical research, is computational chemistry.