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

by Besley, Nicholas A.
Published 2016

Structural optimization of molecular clusters with density functional theory combined with basin hopping

by Do, Hainam, Besley, Nicholas A.
Published 2012

Structure and bonding in ionized water clusters

by Do, Hainam, Besley, Nicholas A.
Published 2013

Theoretical study of the electronic spectra of small molecules that incorporate analogues of the copper-cysteine bond

by Do, Hainam, Besley, Nicholas A.
Published 2012

Proton transfer or hemibonding? The structure and stability of radical cation clusters

by Do, Hainam, Besley, Nicholas A.
Published 2013

Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials

by Do, Hainam, Besley, Nicholas A.
Published 2014

Modelling excited states of weakly bound complexes with density functional theory

by Briggs, Edward A., Besley, Nicholas A.
Published 2014

Quantum chemical calculations of X-ray emission spectroscopy

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

Assessment of basis sets for density functional theory based calculations of core electron spectroscopies

by Fouda, Adam E.A., Besley, Nicholas A.
Published 2017

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spe...

by Roper, Ian P.E., Besley, Nicholas A.
Published 2016

A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor

by Briggs, Edward A., Besley, Nicholas A.
Published 2015

Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins

by Do, Hainam, Deeth, Robert J., Besley, Nicholas A.
Published 2013

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

A QM/MM study of the nature of the entatic state in plastocyanin

by Hurd, Catherine A., Besley, Nicholas A., Robinson, David
Published 2016

Quantum chemical calculations of tryptophan→heme electron and excitation energy transfer rates in myoglobin

by Suess, Christian J., Hirst, Jonathan D., Besley, Nicholas A.
Published 2017

Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters

by Linton, Kirsty A., Wright, Timothy G., Besley, Nicholas A.
Published 2017

An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials

by Tailor, Pritesh M., Wheatley, Richard J., Besley, Nicholas A.
Published 2017

Interaction of the NO 3pπ (C 2Π) Rydberg state with RG (RG = Ne, Kr, and Xe): potential energy surfaces and spectroscopy

by Ershova, Olga V., Klos, Jacek, Besley, Nicholas A., Wright, Timothy G.
Published 2015

Calculating excited state properties using Kohn-Sham density functional theory

by Hanson-Heine, Magnus W.D., George, Michael W., Besley, Nicholas A.
Published 2013

Basis sets for the calculation of core-electron binding energies

by Hanson-Heine, Magnus W.D., George, Michael W., Besley, Nicholas A.
Published 2018