Symmetrisation schemes for global optimisation of atomic clusters

Particle-swarm structure prediction on clusters

(2012) Jian Lv et al.   JOURNAL OF CHEMICAL PHYSICS

Quasi-Continuous Interpolation Scheme for Pathways between Distant Configurations

(2012) David J. Wales et al.   Journal of Chemical Theory and Computation

Evolution of the Potential Energy Landscape with Static Pulling Force for Two Model Proteins

(2012) David J. Wales et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulating structural transitions by direct transition current sampling: The example of LJ38

(2011) Massimiliano Picciani et al.   JOURNAL OF CHEMICAL PHYSICS

Monte Carlo Temperature Basin Paving with Effective Fragment Potential: An Efficient and Fast Method for Finding Low-Energy Structures of Water Clusters (H2O)20and (H2O)25

(2011) Sudhanshu Shanker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Prediction of the lowest energy configuration for Lennard-Jones clusters

(2011) XiangJing Lai et al.   Science China-Chemistry

Free-energy landscapes from adaptively biased methods: Application to quantum systems

(2010) F. Calvo   PHYSICAL REVIEW E

A dynamic lattice searching method with rotation operation for optimization of large clusters

(2009) Xia Wu et al.   CHEMICAL PHYSICS

Improved minima-hopping. TIP4P water clusters, (H2O)n with n⩽37

(2009) Sergey Kazachenko et al.   CHEMICAL PHYSICS LETTERS

Robustness of ‘cut and splice’ genetic algorithms in the structural optimization of atomic clusters

(2009) Vladimir A. Froltsov et al.   CHEMICAL PHYSICS LETTERS

Funnel hopping: Searching the cluster potential energy surface over the funnels

(2009) Longjiu Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

The performance of minima hopping and evolutionary algorithms for cluster structure prediction

(2009) Sandro E. Schönborn et al.   JOURNAL OF CHEMICAL PHYSICS

A Minima Hopping Study of All-Atom Protein Folding and Structure Prediction

(2009) Shantanu Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Searching for low-energy structures of nanoparticles: a comparison of different methods and algorithms

(2009) G Rossi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Simulations of rigid bodies in an angle-axis framework

(2009) Dwaipayan Chakrabarti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analytical methods for calculating Continuous Symmetry Measures and the Chirality Measure

(2008) Mark Pinsky et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A dynamic lattice searching method with interior operation for unbiased optimization of large Lennard-Jones clusters

(2008) Xueguang Shao et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY