eScience for molecular-scale simulations and the eMinerals project. by Salje, E, Artacho, E, Austen, K, Bruin, R, Calleja, M, Chappell, H, Chiang, G, Dove, M, Frame, I, Goodwin, A, Kleese van Dam, K, Marmier, A, Parker, S, Pruneda, J, Todorov, I, Trachenko, K, Tyer, R, Walker, A, White, T