Molecular Simulation

New ultrasoft pseudopotentials for the study of silicates
pp. 213-237(25)
Authors: Civalleri B.; Harrison N.M.

Backpropagation neural network analysis applied to -sheet breakers used against Alzheimer's amyloid aggregation
pp. 239-247(9)
Author: Mager P.

Examination of structural stability and phase transitions in constant-pressure first-principles molecular dynamics simulations
pp. 249-271(23)
Authors: Morishita T.; Nosé S.

An efficient algorithm in the grand canonical ensemble: constructing adsorption isotherms
pp. 273-285(13)
Authors: Boodoosingh G.; LÓpez G.

Comparison of neural network and regression models in molecular simulation of relationships between chemical structure and biological activity
pp. 287-294(8)
Authors: Mager P.; Reinhardt R.

Novel non-exfoliated clay-nanocomposite materials by in situ co-polymerisation of intercalated monomers: a combinatorial discovery approach
pp. 295-316(22)
Authors: Coveney P.V.; Griffin J.L.W.; Watkinson M.; Whiting A.; Boek E.S.