| Accurate density functional theory description of binding constants and NMR chemical shifts of weakly interacting complexes of C60 with corannulene‐based … I Welsh, M Lein Journal of Computational Chemistry 35 (3), 181-191, 2014 | 17 | 2014 |
| Structural investigations of molecular solutes within nanostructured ionic liquids D Yalcin, ID Welsh, EL Matthewman, SP Jun, M Mckeever-Willis, I Gritcan, ... Physical Chemistry Chemical Physics 22 (20), 11593-11608, 2020 | 13 | 2020 |
| CherryPicker: an algorithm for the automated parametrization of large biomolecules for molecular simulation ID Welsh, JR Allison Frontiers in chemistry 7, 400, 2019 | 11 | 2019 |
| Automated simultaneous assignment of bond orders and formal charges ID Welsh, JR Allison Journal of Cheminformatics 11 (1), 18, 2019 | 6 | 2019 |
| Temperature-dependent blue shifting of O–H stretching frequencies in crystalline cellulose explained M Ferreras Moreno, CJ Stinson, RG Shepherd, ID Welsh, C Altaner, ... The Journal of Physical Chemistry B 124 (24), 4924-4930, 2020 | 2 | 2020 |
| Characterisation of N‐(Octadecyl)‐1,8‐naphthalimide Monolayer Compression Using Molecular Dynamics and Experimental Approaches ID Welsh, D Draper, J Kim, JA Kitchen, JR Allison Chemistry–An Asian Journal 14 (8), 1221-1229, 2019 | 2 | 2019 |
| New atoms-in-molecules dispersion models for use in ab initio derived force fields ID Welsh, DL Crittenden The Journal of Chemical Physics 154 (9), 2021 | 1 | 2021 |
| On using automated algorithms to parameterise molecules for molecular dynamics simulations and investigating suitable ensembles for the simulation of naphthalimide monolayers … I Welsh Massey University, 2017 | 1 | 2017 |
| A Density Functional Theory Investigation of Intramolecular Dispersion Forces in Buckyball-Buckybowl Complexes I Welsh Open Access Te Herenga Waka-Victoria University of Wellington, 2013 | 1 | 2013 |
Jane R AllisonAssociate Professor, School of Biological Sciences, University of AucklandBestätigte E-Mail-Adresse bei auckland.ac.nz
