Structure, spectroscopy and electronic properties of neutral lattice-like (MgO) n clusters: a study based on a blending of DFT with stochastic algorithms inspired by natural processes

Electron Transfer at Oxide Surfaces. The MgO Paradigm: from Defects to Ultrathin Films

(2012) Gianfranco Pacchioni et al.   CHEMICAL REVIEWS

Structure and spectroscopic aspects of water-halide ion clusters: A study based on a conjunction of stochastic and quantum chemical methods

(2012) Soumya Ganguly Neogi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ligand mediated tuning of the electronic energy levels of ZnO nanoparticles

(2012) Supriya Saha et al.   RSC Advances

Structural Diversity and Flexibility of MgO Gas-Phase Clusters

(2011) Karolina Kwapien et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Size-dependent electronic structure of rutile TiO2 quantum dots

(2011) Suman Kalyan Sahoo et al.   CHEMICAL PHYSICS LETTERS

Structural optimization of silver clusters from to using a Modified Dynamic Lattice Searching method with Constructed core

(2011) Wenqi Huang et al.   CHEMICAL PHYSICS LETTERS

Composition-induced structural transitions in mixed Lennard-Jones clusters: Global reparametrization and optimization

(2011) Johannes M. Dieterich et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure and spectroscopy of water-fluoride microclusters: A combined genetic algorithm and DFT-based study

(2011) Soumya Ganguly Neogi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Geometry Optimization of Atomic Clusters Using a Heuristic Method with Dynamic Lattice Searching

(2011) Xiangjing Lai et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An Evolutionary Algorithm for the Global Optimization of Molecular Clusters: Application to Water, Benzene, and Benzene Cation

(2011) J. L. Llanio-Trujillo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

(2011) Marko Haertelt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Lowest-energy structures of (MgO)n (n=2–7) clusters from a topological method and first-principles calculations

(2011) Liang Hong et al.   Computational and Theoretical Chemistry

Melting of (MgO)n (n=18, 21, and 24) clusters simulated by molecular dynamics

(2010) Y. Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Structures and energetics of helium cluster cations: Equilibrium geometries revisited through the genetic algorithm approach

(2010) Karel Oleksy et al.   JOURNAL OF CHEMICAL PHYSICS

O2 Activation by Au5 Clusters Stabilized on Clean and Electron-Rich MgO Stepped Surfaces

(2010) Alberto Roldán et al.   Journal of Physical Chemistry C

Investigation of the structures and chemical ordering of small Pd–Au clusters as a function of composition and potential parameterisation

(2010) Ramli Ismail et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploration of multiple energy landscapes for zirconia nanoclusters

(2010) Scott M. Woodley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Design of optimally switchable molecules by genetic algorithms

(2010) Niss Ole Carstensen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2009) Xia Wu et al.   CHEMICAL PHYSICS

Nature of Defect States in Nitrogen-Doped MgO

(2009) Matteo Pesci et al.   Journal of Physical Chemistry C

Adsorption of Late Transition Metal Atoms on MgO/Mo(100) and MgO/Ag(100) Ultrathin Films: A Comparative DFT Study

(2009) Sabrina Sicolo et al.   Journal of Physical Chemistry C

Modelling nano-clusters and nucleation

(2009) C. Richard A. Catlow et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical prediction of ring structures for ZnS quantum dots

(2008) Sougata Pal et al.   CHEMICAL PHYSICS LETTERS

Size dependent structural and electronic properties of MgO nanotube clusters

(2008) Liang Chen et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Structural transition of hexagonal tube to rocksalt for (MgO)3n, 2≤n≤10

(2008) Ruibin Dong et al.   JOURNAL OF CHEMICAL PHYSICS

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

DFT calculations of vibrational spectra and nonlinear optical properties for MgO nanotube clusters

(2008) Liang Chen et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Crystal structure prediction from first principles

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