SIESTA input and output files for calculations on the S22 data set

by Carter, Damien, Rohl, Andrew
Published 2011

Current density functional theory using meta-generalized gradient exchange-correlation functionals

by Furness, James W., Verbeke, Joachim, Tellgren, Erik I., Stopkowicz, Stella, Ekström, Ulf, Helgaker, Trygve, Teale, Andrew M.
Published 2015

Fractional electron loss in approximate DFT and Hartree–Fock theory

by Peach, Michael J.G., Teale, Andrew M., Helgaker, Trygve, Tozer, David J.
Published 2015

Multiscale modelling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency

by Mackenzie, Robert, Booth, Jonathan, Alexander, Cameron, Garnett, Martin, Laughton, Charles A.
Published 2015

Simulation of ultra-fast dynamics effects in resonant inelastic x-ray scattering of gas-phase water

by Fouda, Adam E.A., Purnell, Gregory I., Besley, Nicholas A.
Published 2018

Electrostatic self-assembly: understanding the significance of the solvent

by Lindgren, Eric B., Derbenev, Ivan N., Khachatourian, Armik, Chan, Ho-Kei, Stace, Anthony J., Besley, Elena
Published 2018

Exchange-correlation functionals via local interpolation along the adiabatic connection

by Vuckovic, Stefan, Irons, Tom J.P., Savin, Andreas, Teale, Andrew M., Gori-Giorgi, Paola
Published 2016

Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems

by Besley, Nicholas A.
Published 2016

Efficient calculation of molecular integrals over London atomic orbitals

by Irons, Tom J.P., Zemen, Jan, Teale, Andrew M.
Published 2017

Sidekick for membrane simulations: automated ensemble molecular dynamics simulations of transmembrane helices

by Hall, Benjamin A., Abd Halim, Khairul Bariyyah, Buyan, Amanda, S.P Sansom, Mark
Published 2014

Simulation of the two-dimensional infrared spectroscopy of peptides using localized normal modes

by Hanson-Heine, Magnus W.D., Husseini, Fouad S., Hirst, J.D., Besley, Nicholas A.
Published 2016

Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection

by Reimann, Sarah, Borgoo, Alex, Tellgren, Erik I., Teale, Andrew M., Helgaker, Trygve
Published 2017

Quantum chemical calculations of X-ray emission spectroscopy

by Wadey, J.D., Besley, Nicholas A.
Published 2014