OGOLEM: Global cluster structure optimisation for arbitrary mixtures of flexible molecules. A multiscaling, object-oriented approach

Connectivity in the potential energy landscape for binary Lennard-Jones systems

(2009) Vanessa K. de Souza et al.   JOURNAL OF CHEMICAL PHYSICS

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Development of an Efficient Geometry Optimization Method for Water Clusters

(2008) Hiroshi Takeuchi   Journal of Chemical Information and Modeling

Structural motifs, mixing, and segregation effects in 38-atom binary clusters

(2008) Lauro Oliver Paz-Borbón et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS

Calculation of binary and ternary metallic immiscible clusters with icosahedral structures

(2008) Abdiravuf A. Dzhurakhalov et al.   PHYSICAL REVIEW B

K+/Na+ Selectivity in K Channels and Valinomycin: Over-coordination Versus Cavity-size constraints

(2007) Sameer Varma et al.   JOURNAL OF MOLECULAR BIOLOGY