Unravelling the roles of size, ligands and pressure in the piezochromic properties of CdS nanocrystals von Corsini, NRC, Hine, NDM, Haynes, PD, Molteni, C

Volltext

Linear-scaling time-dependent density-functional theory in the linear response formalism von Zuehlsdorff, T J, Hine, N D M, Spencer, J S, Harrison, N M, Riley, D J, Haynes, P D

Volltext

Predicting solvatochromic shifts and colours of a solvated organic dye: the example of nile red von Zuehlsdorff, TJ, Haynes, PD, Payne, MC, Hine, NDM

Volltext

Implicit and explicit host effects on excitons in pentacene derivatives von Charlton, RJ, Fogarty, R, Bogatko, S, Zuehlsdorff, TJ, Hine, NDM, Heeney, MJ, Horsfield, AP, Haynes, PD

Volltext

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: obtaining efficiency and accuracy with in situ optimised local orbitals von Zuehlsdorff, TJ, Hine, NDM, Payne, MC, Haynes, PD

Volltext

Identifying and tracing potential energy surfaces of electronic excitations with specific character viatheir transition origins: application to oxirane von Li, Jian-Hao, Zuehlsdorff, T J, Payne, M C, Hine, NDM

Volltext

Localization lengths over metal to band insulator transitions von Hine, NDM, Foulkes, WMC

Volltext

Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale von Goode, A E, Hine, N D M, Chen, S, Bergin, S D, Shaffer, M S P, Ryan, M P, Haynes, P D, Porter, A E, McComb, D W

Volltext

Calculating dispersion interactions using maximally localized Wannier functions von Andrinopoulos, L, Hine, NDM, Mostofi, AA

Volltext

Dimensionality of Carbon Nanomaterials Determines the Binding and Dynamics of Amyloidogenic Peptides: Multiscale Theoretical Simulations von Todorova, N, Makarucha, AJ, Hine, NDM, Mostofi, AA, Yarovsky, I

Volltext

Bromophenyl functionalization of carbon nanotubes: an ab initio study von Janssen, Jonathan Laflamme, Beaudin, Jason, Hine, Nicholas D M, Haynes, Peter D, Côté, Michel

Volltext

Band structure interpolation using optimized local orbitals from linear-scaling density functional theory von Ratcliff, LE, Conduit, GJ, Hine, NDM, Haynes, PD

Volltext

Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes von Poli, E, Elliott, JD, Hine, NDM, Mostofi, AA, Teobaldi, G

Volltext

Linear-scaling time-dependent density-functional theory in the linear response formalism von Zuehlsdorff, TJ, Hine, NDM, Spencer, JS, Harrison, NM, Riley, DJ, Haynes, PD

Volltext

Accurate and efficient method for the treatment of exchange in a plane-wave basis von Sorouri, A, Foulkes, W M C, Hine, N D M

Volltext

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra von Hine, NDM, Haynes, PD, Mostofi, AA, Payne, MC

Volltext

Chemically selective alternatives to photoferroelectrics for polarization-enhanced photocatalysis: the untapped potential of hybrid inorganic nanotubes von Elliott, JD, Poli, E, Scivetti, I, Ratcliff, LE, Andrinopoulos, L, Dziedzic, J, Hine, NDM, Mostofi, AA, Skylaris, C-K, Haynes, PD, Teobaldi, G

Volltext

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP von Hine, NDM, Haynes, PD, Mostofi, AA, Skylaris, C-K, Payne, MC

Volltext

The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study von Poli, E, Elliott, JD, Ratcliff, LE, Andrinopoulos, L, Dziedzic, J, Hine, NDM, Mostofi, AA, Skylaris, C-K, Haynes, PD, Teobaldi, G

Volltext

Examining solvent effects on the ultrafast dynamics of catechol von Turner, MAP, Turner, RJ, Horbury, MD, Hine, NDM, Stavros, VG

Volltext bestellen