SCHEDULED MAINTENANCE
High performance computing in the chemistry of materials
Computational modelling is now an integral component of almost all areas of chemistry, physics and materials sciences.
How does an amorphous surface influence molecular binding? – ovocleidin-17 and amorphous calcium carbonate
Molecular dynamics simulations of the protein ovocleidin-17 binding to the surface of amorphous calcium carbonate highlighting the residues contacting the surface.
Are Re(I) phenanthroline complexes suitable candidates for OLEDs? Answers from DFT and TD-DFT investigations
The electronic structure and spectroscopic properties of seven recently reported rhenium(I) phenanthroline complexes were investigated theoretically by density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods.
Acoustic phonons and negative thermal expansion in MOF-5
An acoustic phonon with a mechanism not previously documented (motion of rigid benzene dicarboxylate ligands and ZnO4 tetrahedra) makes a sizeable contribution to the overall NTE in MOF-5.
The reactivity of CO2 and H2 at trapped electron sites at an oxide surface
A series of model catalytic cycles for CO2 conversion at metal oxide surface vacancy sites is presented.
On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations
First-principles and classical molecular dynamics simulations have been carried out on undoped and silver-doped phosphate-based glasses with 50 mol% P2O5, 0–20 mol% Ag2O, and varying amounts of Na2O and CaO.
Paper
Lithium-ion diffusion mechanisms in the battery anode material Li1+xV1−xO2
Layered Li1+xV1−xO2 has attracted recent interest as a potential low voltage and high energy density anode material for lithium-ion batteries.
Paper
Structure prediction of nanoclusters; a direct or a pre-screened search on the DFT energy landscape?
Atomic structure prediction, using KLMC (Lamarckian evolutionary algorithm search), and properties comparison of (KF)n, (MgO)n, (ZnO)n and (CdSe)n nanoclusters.
Diffraction of helium on MgO(100) surface calculated from first-principles
In this work we simulate the diffraction peak intensities of He beams scattered on the MgO(100) surface using hierarchical protocol, based on periodic and finite-cluster quantum-chemical calculations.
A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory
Periodic hybrid-exchange DFT is used to explore the structure and properties of SnO2(110) and TiO2(110) surfaces in contact with water.
Paper
Double bubbles: a new structural motif for enhanced electron–hole separation in solids
Edge-sharing (GaN)12@(ZnO)48 framework, with the hole (excited electron) localised on nitrogen (zinc) within the inner (outer) bubbles.
Reported and predicted structures of Ba(Co,Nb)1−δO3 hexagonal perovskite phases
The Extended Module Materials Assembly method was implemented for close-packed hexagonal structures and applied to doped barium niobate perovskites.
Paper
A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4
Redox behaviour of magnetite Fe3O4 nanoparticles in thermodynamic equilibrium conditions enclosed by non-dipolar reconstructed surfaces.
Occupation matrix control of d- and f-electron localisations using DFT + U
A methodology for controlling the site and orbital localisation of d- and f-states applied to TiO2 and CeO2 using DFT + U.
Cation-exchanged SAPO-34 for adsorption-based hydrocarbon separations: predictions from dispersion-corrected DFT calculations
The interaction of C2 and C3 hydrocarbons with cation-exchanged SAPO-34 materials is studied using DFT-D calculations, permitting predictions regarding their suitability for alkene–alkane separations.
The influence of the Hubbard U parameter in simulating the catalytic behaviour of cerium oxide
The redox properties of cerium dioxide lead to broad application in catalysis, however obtaining a consistent description from DFT is troublesome. Herein we present an approach to choose the U parameter based on adsorption energetics and apply it to construct metal-oxide parings for model catalysts.
Paper
Segregation effects on the properties of (AuAg)147
AuAg nanoclusters are promising supported co-catalysts for photocatalytic hydrogen reduction.
A theoretical study of the structures and optical spectra of helical copper–silver clusters
Optical response spectra of AgnCu13−n+ Bernal spiral clusters show subtle variations by dopant site and loading. Comparison to nanorod-like and icosahedral clusters shows local geometry plays a significant role in electronic transitions at the sub-nanoscale.
About this collection
High performance computing (HPC) now plays a major role in almost all areas of chemistry and this exciting and timely themed issue demonstrates how HPC is being used in both increasingly predictive methods and in a complementary manner with experiments.
The themed issue is guest edited by Richard Catlow and Scott Woodley (University College London) and aims to highlight the state-of-the-art in the field of HPC and to cover a wide variety of application areas.