|
Zeolite structure determination using genetic algorithms and geometry optimisation.
10.1039/C8FD00035B 2018-04-13 A recently presented software, zeoGAsolver, based on genetic algorithms, with domain- dependent crossover and selection operators that maintain the size of the population in successive iterations while improving the average fitness. Using the density, cell pa... |
|
|
Functionalised Microscale Nanoband Edge Electrode (MNEE) Arrays; the systematic quantitative study of hydrogels grown on nanoelectrode biosensor arrays for enhanced sensing in biological media
10.1039/C8FD00063H 2018-04-12 Nanoelectrodes and nanoelectrode arrays show enhanced diffusion and greater Faradaic current densities and signal-to-noise ratios than macro and microelectrodes, which can lead to enhanced sensing and detection. One example is the microsquare nanoband edge el... |
|
|
Data-driven learning and prediction of inorganic crystal structures
10.1039/C8FD00034D 2018-04-12 Crystal-structure prediction algorithms, including ab initio random structure searching (AIRSS), are intrinsically limited by the huge computational cost of the underlying quantum-mechanical methods. We have recently shown that a novel class of machine-learni... |
|
|
Molecular dynamics simulations of carbon nanotube porins in lipid bilayers
10.1039/C8FD00011E 2018-04-11 Artificial channels made of carbon nanotube (CNT) porins are promising candidates for applications in filtration and molecular delivery devices. Their symmetric shape and high mechanical, chemical, and thermal stability ensure well-defined transport propertie... |
|
|
CO oxidation over supported gold nanoparticles as revealed by operando grazing incidence X-ray scattering analysis
10.1039/C8FD00007G 2018-04-09 The mechanism of carbon monoxide oxidation over gold was explored using a model planar catalyst consisting of monodisperse gold nanoparticles periodically arranged on a single crystal SiO2/Si(111) substrates using a combination of Grazing Incidence Small Angl... |
|
|
Accelerating CALYPSO Structure Prediction by Data-driven Learning of Potential Energy Surface
10.1039/C8FD00055G 2018-04-06 Ab initio structure prediction methods have been nowadays widely used as powerful tools for structure search and material discovery. However, they are generally restricted to small systems owing to the heavy computational cost of underlying density functional... |
|
|
2D Graphene Oxide Channel for Water Transport
10.1039/C8FD00026C 2018-04-05 Layer-stacked graphene oxide (GO) membranes, in which unique two-dimensional (2D) water channels are formed between two neighboring GO nanosheets, have demonstrated great potential for aqueous phase separation. Subjects of crucial importance are to fundamenta... |
|
|
Hyperpolarised NMR to Follow Water Proton Transport through Membrane Channels via Exchange with Biomolecules
10.1039/C8FD00021B 2018-04-05 Water uptake in vesicles and subsequent exchange between water protons and amide -NH protons in amino acids can be followed by a new, highly sensitive, avatar of magnetic resonance spectroscopy: dynamic nuclear polarisation (DNP)-enhanced NMR in the liquid st... |
|
|
Metashooting: A Novel Tool for Free Energy Reconstruction from Polymorphic Phase Transition Mechanisms
10.1039/C8FD00053K 2018-04-04 We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a complete mechanistic anal... |
|
|
Evolutionary Niching in the GAtor Genetic Algorithm for Molecular Crystal Structure Prediction
10.1039/C8FD00067K 2018-04-03 The goal of molecular crystal structure prediction (CSP) is to find all plausible polymorphs for a given molecule. This requires performing global optimization over a high dimensional search space. Genetic algorithms (GAs) perform global optimization by start... |