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Angewandte Chemie International Edition, ISSN 1433-7851, 08/2017, Volume 56, Issue 33, pp. 9727 - 9731
Understanding the process of the self‐assembly of gigantic polyoxometalates and their subsequent molecular growth, by the addition of capping moieties onto the... 
molecular growth | symmetry breaking | gigantic cluster | molybdenum blue | polyoxometalates | MULTIPHILIC LIGANDS | DESIGN | PROTEIN | BUILDING-BLOCKS | CAVITY | METAL-OXIDE | CHEMISTRY, MULTIDISCIPLINARY | WHEEL | CHEMISTRY | SURFACE | DEVICES | Molybdenum | Prisoners of war | Self assembly | Capping | Self-assembly | Clusters | Chemical synthesis | Polyoxometallates | Communications | Communication
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2010, Volume 12, Issue 4, pp. 786 - 811
We review the growing role of computational techniques in modelling the structures and properties of nano-particulate oxides and sulphides. We describe the... 
LASER-ABLATION | SILICON-OXIDE CLUSTERS | GLOBAL OPTIMIZATION | METAL-OXIDE | ZINC-OXIDE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ZNO CLUSTERS | MOLECULAR-DYNAMICS SIMULATIONS | DENSITY-FUNCTIONAL THEORY | STRUCTURE PREDICTION | ELECTRONIC-STRUCTURE
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2010, Volume 12, Issue 4, pp. 786 - 811
We review the growing role of computational techniques in modelling the structures and properties of nano-particulate oxides and sulphides. We describe the... 
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 08/2012, Volume 134, Issue 34, pp. 14004 - 14010
Three novel polyoxoniobates, KNa2[Nb24O72H21]·38H2O (1), K2Na2[Nb32O96H28]·80H2O (2), and K12[Nb24O72H21]4·107H2O (3) with molecular triangle, molecular... 
HYDROGEN EVOLUTION | OXIDATION | POLYOXOTUNGSTATES | METAL-OXIDE | POLYOXOMETALATE CLUSTERS | CHEMISTRY | PENTAGONAL BUILDING-BLOCKS | HETEROPOLYNIOBATES | CHEMISTRY, MULTIDISCIPLINARY | CATALYSTS | WATER | Thermal properties | Usage | Molecular structure | Analysis | Spectrum analysis | Chemical properties | Electron transport | Polymers | Methods
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2016, Volume 18, Issue 36, pp. 25687 - 25692
Density functional theory (DFT) calculations using a small metal cluster couple, Mo 2 O 4 − /Mo 2 O 5 − , are used to model a complete catalytic cycle for H 2... 
H BOND ACTIVATION | TRANSITION-ELEMENTS | OXIDATION | CARBON-MONOXIDE | BUILDING-BLOCKS | METAL-OXIDE | AB-INITIO | SPIN-STATE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHARGE-STATE | Couples | Catalysts | Barriers | Reagents | Clusters | Mathematical models | Catalysis | Hydrogen production
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2015, Volume 119, Issue 5, pp. 843 - 850
We present infrared spectra of [CoO(CO2) n ]− and [NiO(CO2) n ]− clusters and interpret them in the framework of computational results employing density... 
ACTIVATION | STOICHIOMETRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | ANIONIC COMPLEXES | REACTIVITY | CHEMISTRY, PHYSICAL | METAL-OXIDE CLUSTERS | BOND-ENERGIES | CARBON-DIOXIDE | CHARGE-STATE | COBALT
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 07/2015, Volume 119, Issue 26, pp. 14756 - 14768
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 02/2013, Volume 52, Issue 9, pp. 2444 - 2448
Single, double, triple: Highly selective double H atom ion (HAA) from ethane and triple HAA from n‐butane by AuNbO3+ clusters have been characterized by mass... 
gold | density functional calculations | CH activation | cluster compounds | radical ions | C-H activation | HYDROGEN-ATOM ABSTRACTION | REACTIVITY | AU CLUSTERS | CHEMISTRY, MULTIDISCIPLINARY | METHANE ACTIVATION | OXYGEN | CH activation | COUPLED ELECTRON-TRANSFER | GAS-PHASE | AEROBIC OXIDATION | METAL-OXIDE CLUSTERS | THEORETICAL CHEMISTRY
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 10/2018, Volume 24, Issue 55, pp. 14701 - 14706
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 09/2014, Volume 53, Issue 36, pp. 9482 - 9486
Journal Article