先端化学工学ジャーナル

概要

ACE Editorial Note

Srikanth KE

Computation Chemistry is general term covering any use of computing in the direct study of chemical problems. As such , it includes the entire range of computational techniques that are applied Chemistry, whether their roots lie in physics- eg., quantum mechanics, stastical mechanics-mathematics, informatics and/or other underlying scientific disciplines. Computational chemistry techniques can predict molecular properties for comparison with experiment, to elucidate ambiguous or otherwise unclear experimental data, and to model short-lived, unstable intermediates and transition states which are impossible to observe directly.