Particle-swarm structure prediction on clusters

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Quasi-Molecular and Atomic Phases of Dense Solid Hydrogen

(2012) Hanyu Liu et al.   Journal of Physical Chemistry C

Spiral chain O4 form of dense oxygen

(2012) L. Zhu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Superconductive sodalite-like clathrate calcium hydride at high pressures

(2012) H. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Density functional studies of LiN and LiN+ (N = 2-30) clusters: Structure, binding and charge distribution

(2011) Neetu Goel et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Big bang methodology applied to atomic clusters

(2011) Jesus Centeno et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Efficient moves for global geometry optimization methods and their application to binary systems

(2011) Michael Sicher et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles determination of the structure of NaN and NaN− clusters with up to 80 atoms

(2011) Andrés Aguado et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initiorandom structure searching

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

Predicting Two-Dimensional Boron–Carbon Compounds by the Global Optimization Method

(2011) Xinyu Luo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dopant-induced 2D–3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au–Ag nanoalloys

(2011) Sven Heiles et al.   Nanoscale

Predicted Novel High-Pressure Phases of Lithium

(2011) Jian Lv et al.   PHYSICAL REVIEW LETTERS

Substitutional Alloy of Bi and Te at High Pressure

(2011) Li Zhu et al.   PHYSICAL REVIEW LETTERS

High pressure partially ionic phase of water ice

(2011) Yanchao Wang et al.   Nature Communications

B80and Other Medium-Sized Boron Clusters: Core−Shell Structures, Not Hollow Cages

(2010) Jijun Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A genetic algorithm for predicting the structures of interfaces in multicomponent systems

(2010) Alvin L.-S. Chua et al.   NATURE MATERIALS

Structural, electronic, and optical properties of medium-sized Lin clusters (n=20, 30, 40, 50) by density functional theory

(2010) Zhao Guo et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

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

Coordination motifs and large-scale structural organization in atomic clusters

(2009) Zhu Yang et al.   PHYSICAL REVIEW B

Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li)n clusters

(2008) Jovan Jose K. V. et al.   JOURNAL OF CHEMICAL PHYSICS