| A multilateral mechanistic study into asymmetric transfer hydrogenation in water X Wu, J Liu, D Di Tommaso, JA Iggo, CRA Catlow, J Bacsa, J Xiao Chemistry–A European Journal 14 (25), 7699-7715, 2008 | 235 | 2008 |
| Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations D Di Tommaso, NH de Leeuw Physical Chemistry Chemical Physics 12 (4), 894-901, 2010 | 131 | 2010 |
| Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite–water interface M Wolthers, D Di Tommaso, Z Du, NH de Leeuw Physical Chemistry Chemical Physics 14 (43), 15145-15157, 2012 | 129 | 2012 |
| Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane M Stener, G Fronzoni, DD Tommaso, P Decleva The Journal of chemical physics 120 (7), 3284-3296, 2004 | 97 | 2004 |
| Modelling the effects of salt solutions on the hydration of calcium ions D Di Tommaso, E Ruiz-Agudo, NH de Leeuw, A Putnis, CV Putnis Physical Chemistry Chemical Physics 16 (17), 7772-7785, 2014 | 73 | 2014 |
| The onset of calcium carbonate nucleation: a density functional theory molecular dynamics and hybrid microsolvation/continuum study DD Tommaso, NH De Leeuw The Journal of Physical Chemistry B 112 (23), 6965-6975, 2008 | 71 | 2008 |
| Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study G Mancardi, CEH Tamargo, D Di Tommaso, NH De Leeuw Journal of Materials Chemistry B 5 (35), 7274-7284, 2017 | 69 | 2017 |
| Synthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide S Sunahiro, K Nomura, S Goto, K Kanamaru, R Tang, M Yamamoto, ... Journal of Materials Chemistry A 9 (25), 14296-14308, 2021 | 62 | 2021 |
| Following the creation of active gold nanocatalysts from phosphine-stabilized molecular clusters J Kilmartin, R Sarip, R Grau-Crespo, D Di Tommaso, G Hogarth, ... Acs Catalysis 2 (6), 957-963, 2012 | 61 | 2012 |
| Conformational effects in photoelectron circular dichroism of alaninol S Turchini, D Catone, G Contini, N Zema, S Irrera, M Stener, ... ChemPhysChem 10 (11), 1839-1846, 2009 | 60 | 2009 |
| First Principles Simulations of the Structural and Dynamical Properties of Hydrated Metal Ions Me2+ and Solvated Metal Carbonates (Me = Ca, Mg, and Sr) D Di Tommaso, NH de Leeuw Crystal growth & design 10 (10), 4292-4302, 2010 | 57 | 2010 |
| Hydrogen transfer and hydration properties of HnPO43− n (n=–3) in water studied by first principles molecular dynamics simulations E Tang, D Di Tommaso, NH de Leeuw The Journal of Chemical Physics 130 (23), 2009 | 57 | 2009 |
| Nanoscale chains control the solubility of phosphate glasses for biomedical applications JK Christie, RI Ainsworth, D Di Tommaso, NH de Leeuw The Journal of Physical Chemistry B 117 (36), 10652-10657, 2013 | 53 | 2013 |
| The molecular self-association of carboxylic acids in solution: testing the validity of the link hypothesis using a quantum mechanical continuum solvation approach D Di Tommaso CrystEngComm 15 (33), 6564-6577, 2013 | 53 | 2013 |
| Conformational effects on circular dichroism in the photoelectron angular distribution D Di Tommaso, M Stener, G Fronzoni, P Decleva Chemphyschem: a European journal of chemical physics and physical chemistry …, 2006 | 53 | 2006 |
| Polarizable force field development and molecular dynamics study of phosphate-based glasses RI Ainsworth, DD Tommaso, JK Christie, NH de Leeuw The Journal of chemical physics 137 (23), 2012 | 52 | 2012 |
| Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers M Stener, D Di Tommaso, G Fronzoni, P Decleva, I Powis The Journal of chemical physics 124 (2), 2006 | 50 | 2006 |
| The full dynamics of energy relaxation in large organic molecules: from photo-excitation to solvent heating V Balevičius Jr, T Wei, D Di Tommaso, D Abramavicius, J Hauer, ... Chemical science 10 (18), 4792-4804, 2019 | 49 | 2019 |
| Angle‐Resolved Photoelectron Spectroscopy of Randomly Oriented 3‐Hydroxytetrahydrofuran Enantiomers A Giardini, D Catone, S Stranges, M Satta, M Tacconi, S Piccirillo, ... ChemPhysChem 6 (6), 1164-1168, 2005 | 48 | 2005 |
| Computational study of the factors controlling enantioselectivity in ruthenium (II) hydrogenation catalysts D Di Tommaso, SA French, A Zanotti-Gerosa, F Hancock, EJ Palin, ... Inorganic chemistry 47 (7), 2674-2687, 2008 | 47 | 2008 |
NH de LeeuwProfessor of Computational Chemistry, University of Leeds, UK; Utrecht University, The NetherlandsVerified email at leeds.ac.uk
