Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite† †Electronic supplementary information (ESI) available: Further information on the structures generated by AIRSS, alternative structural models, supercell calculations, total enthalpies of all computed structures and further information on 1H/2H NMR parameters. Example input and all raw output files from AIRSS and CASTEP NMR calculations are also included. See DOI: 10.1039/c6cp01529h Click here for additional data file.

Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data† †Electronic supplementary information (ESI) available: Results of similarity analysis between the 11 structures of lowest energy obtained in the AIRSS calculations and the reported structures of form III and form IV of m-ABA; unit cell parameters and volumes for all structures considered; comparison of 2θ values derived from the unit cell parameters of different structural models representing form III of m-ABA; Le Bail fitting of the experimental powder XRD pattern of form IV of m-ABA recorded at 70 K using, as the initial structural model, the reported crystal structure following geometry optimization; table of calculated (GIPAW) absolute isotropic NMR shieldings; simulated powder XRD data for the considered structures after precise geometry optimization; experimental 1H MAS NMR spectra of forms III and IV. (pdf) The calculated and experimental data for this study are provided as a supporting dataset from WRAP, the Warwick Research Archive Portal at http://wrap.warwick.ac.uk/91884. See DOI: 10.1039/c7cp04186a

This paper explores the capability of using the DFT-D ab initio random structure searching (AIRSS) method to generate crystal structures of organic molecular materials, focusing on a system (m-aminobenzoic acid; m-ABA) that is known from experimental studies to exhibit abundant polymorphism. Within the structural constraints selected for the AIRSS calculations (specifically, centrosymmetric str...

Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite.

The structural chemistry of materials containing low levels of nonstoichiometric hydrogen is difficult to determine, and producing structural models is challenging where hydrogen has no fixed crystallographic site. Here we demonstrate a computational approach employing ab initio random structure searching (AIRSS) to generate a series of candidate structures for hydrous wadsleyite (β-Mg2SiO4 wit...

Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2′-deoxyguanosine structural motif† †The experimental datasets for this study and the magres output (.magres) files from the CASTEP calculations are available from the Cardiff University data catalogue at http://doi.org/10.17035/d.2017.0031643370 ‡ ‡Electronic supplementary information (ESI) available. CCDC 1535685. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc00587c Click here for additional data file. Click here for additional data file.

Dynamic induction of enantiomeric excess from a prochiral azobenzene dimer under circularly polarized light† †Electronic supplementary information (ESI) available: Synthesis, 1H NMR spectra, 13C NMR spectra, UV absorption plots, HPLC traces, and CD spectra of the compounds; crystallographic information files. CCDC 1003754. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc01993h Click here for additional data file. Click here for additional data file.

Near-IR absorbing donor–acceptor ligand-to-ligand charge-transfer complexes of nickel(ii)† †Electronic supplementary information (ESI) available: Complete experimental procedures, 1H, 13C and VT NMR data, complete electrochemical and solvatochromic analysis, and frontier orbital energies and atomic positions from DFT calculations. CCDC 1414822–1414824. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc02703a Click here for additional data file. Click here for additional data file.