mathematical chemistry theoretical chemistry computational chemistry etc i am not so sure that you have got the definition of mathematical chemistry and its relationship to theoretical and computational chemistry exactly right it tends to be used in a very restricted sense covering such direct mathematical ideas as graph theory and so on the contents of the journal of mathematical chemistry are very restricted i do not think mathematical modeling is normally considered as part of mathematical chemistry your edit to computational chemistry computational chemistry uses the results of theoretical chemistry in particular its branch mathematical chemistry is not i think really correct the mathematics of the various methods of computational chemistry are important but they are not considered as far as i can see as mathematical chemistry i think there are similar problems with your edit to mathematical chemistry what do you think