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Devis Di Tommaso
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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
2282008
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
1242012
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
1232010
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
982004
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
692014
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
662008
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
632017
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
602009
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
592012
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
542009
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
532010
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
532006
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
522013
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
502006
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
492013
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
492012
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
472008
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
472005
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
462021
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
462019
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Articles 1–20