AI4Green: An Open-Source ELN for Green and Sustainable Chemistry.

An Electronic Laboratory Notebook (ELN) combining features, including data archival, collaboration tools, and green and sustainability metrics for organic chemistry, is presented. AI4Green is a web-based application, available as open-source code and free to use. It offers the core functionality of an ELN, namely, the ability to store reactions securely and share them among different members of a research team.

Dynamic tilting in perovskites.

A new computational analysis of tilt behaviour in perovskites is presented. This includes the development of a computational program - PALAMEDES - to extract tilt angles and the tilt phase from molecular dynamics simulations. The results are used to generate simulated selected-area electron and neutron diffraction patterns which are compared with experimental patterns for CaTiO.

A high throughput computational investigation of the solid solution mechanisms of actinides and lanthanides in zirconolite.

In this work, we perform a theoretical investigation of the actinide and lanthanide solid solution mechanisms of zirconolite-2M, prototypically CaZrTiO, as a candidate immobilisation matrix for plutonium. Solid solution energies were calculated using static atomistic simulations by means of the General Utility Lattice Program, for formulations of relevance to ceramic wasteform deployment, with substitution on the Ca and Zr sites by Ce, Pu, Th, and U, and appropriate charge balance by substitution of Al or Fe on Ti sites. In simple solid solutions involving substitution on the Zr site, we found that whereas substitution of Ce, U and Pu were energetically favoured, substitution of Th was not energetically favoured.

Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+.

Electrostatic effects play a large part in determining the properties of chemical systems. In addition, a treatment of the polarisation of the electron distribution is important for many systems, including solutions of monatomic ions. Typically employed methods for describing polarisable electrostatics use a number of approximations, including atom-centred point charges and polarisation methods that require iterative calculation on the fly.

A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d(6) Fe(II) Complexes.

The next generation of force fields (FFs), regardless of the accuracy of the potential energy representation, will always have parameters that must be fitted in order to reproduce experimental and/or ab initio data accurately. Single objective methods have been used for many years to automate the obtaining of parameters, but this leads to ambiguity. The solution depends on the chosen weights and is therefore not unique.