| Hemilabile ligand induced selectivity: A DFT study on ethylene trimerization catalyzed by titanium complexes TJM De Bruin, L Magna, P Raybaud, H Toulhoat Organometallics 22 (17), 3404-3413, 2003 | 131 | 2003 |
| Thermodynamic and transport properties of carbon dioxide from molecular simulation C Nieto-Draghi, T de Bruin, J Pérez-Pellitero, J Bonet Avalos, AD Mackie The Journal of chemical physics 126 (6), 064509, 2007 | 85 | 2007 |
| Prediction of the cetane number of diesel compounds using the quantitative structure property relationship B Creton, C Dartiguelongue, T de Bruin, H Toulhoat Energy & Fuels 24 (10), 5396-5403, 2010 | 80 | 2010 |
| Theoretical Study of the Regiochemistry-Determining Step of the Pauson− Khand Reaction TJM de Bruin, A Milet, F Robert, Y Gimbert, AE Greene Journal of the American Chemical Society 123 (29), 7184-7185, 2001 | 80 | 2001 |
| Theoretical Unraveling of Selective 1-Butene Oligomerization Catalyzed by Iron− Bis (arylimino) pyridine R Raucoules, T de Bruin, P Raybaud, C Adamo Organometallics 28 (18), 5358-5367, 2009 | 77 | 2009 |
| New Amines for CO2 Capture. IV. Degradation, Corrosion, and Quantitative Structure Property Relationship Model S Martin, H Lepaumier, D Picq, J Kittel, T de Bruin, A Faraj, PL Carrette Industrial & engineering chemistry research 51 (18), 6283-6289, 2012 | 66 | 2012 |
| Insight into the Reactivity of Olefins in the Pauson− Khand Reaction TJM de Bruin, A Milet, AE Greene, Y Gimbert The Journal of organic chemistry 69 (4), 1075-1080, 2004 | 63 | 2004 |
| Geometry and electronic structure of bis-(glycinato)-Cu II· 2H 2 O complexes as studied by density functional B3LYP computations TJM de Bruin, ATM Marcelis, H Zuilhof, EJR Sudhölter Physical Chemistry Chemical Physics 1 (18), 4157-4163, 1999 | 49 | 1999 |
| Thermodynamic behavior of the CO2+ SO2 mixture: Experimental and Monte Carlo simulation studies V Lachet, T de Bruin, P Ungerer, C Coquelet, A Valtz, V Hasanov, ... Energy Procedia 1 (1), 1641-1647, 2009 | 47 | 2009 |
| Separation of amino acid enantiomers by micelle‐enhanced ultrafiltration TJM De Bruin, ATM Marcelis, H Zuilhof, LM Rodenburg, ... Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2000 | 46 | 2000 |
| A QSPR Investigation of Thermal Stability of [Al(CH3)O]n Oligomers in Methylaluminoxane Solution: The Identification of a Geometry-Based Descriptor Z Boudene, T De Bruin, H Toulhoat, P Raybaud Organometallics 31 (23), 8312-8322, 2012 | 40 | 2012 |
| Aqueous zirconium complexes for gelling polymers. A combined X-ray absorption spectroscopy and quantum mechanical study J Rose, TJM De Bruin, G Chauveteau, R Tabary, JL Hazemann, O Proux, ... The Journal of Physical Chemistry B 107 (13), 2910-2920, 2003 | 40 | 2003 |
| Evidence for the iron (III) oxidation state in bis (imino) pyridine catalysts. A density functional theory study R Raucoules, T de Bruin, P Raybaud, C Adamo Organometallics 27 (14), 3368-3377, 2008 | 39 | 2008 |
| Characterizing agosticity using the quantum theory of atoms in molecules: bond critical points and their local properties V Tognetti, L Joubert, R Raucoules, T De Bruin, C Adamo The Journal of Physical Chemistry A 116 (22), 5472-5479, 2012 | 34 | 2012 |
| First C–C bond formation in the Pauson–Khand reaction: Influence of carbon–carbon triple bond polarization on regiochemistry: A density functional theory study TJM de Bruin, C Michel, K Vekey, AE Greene, Y Gimbert, A Milet Journal of organometallic chemistry 691 (20), 4281-4288, 2006 | 32 | 2006 |
| Equilibrium and transport properties of CO2+ N2O and CO2+ NO mixtures: Molecular simulation and equation of state modelling study V Lachet, B Creton, T De Bruin, E Bourasseau, N Desbiens, ... Fluid phase equilibria 322, 66-78, 2012 | 29 | 2012 |
| Computational study of the effect of confinement within microporous structures on the activity and selectivity of metallocene catalysts for ethylene oligomerization H Toulhoat, M Lontsi Fomena, T de Bruin Journal of the American Chemical Society 133 (8), 2481-2491, 2011 | 25 | 2011 |
| Understanding the role of aluminum-based activators in single site iron catalysts for ethylene oligomerization Z Boudene, A Boudier, PAR Breuil, H Olivier-Bourbigou, P Raybaud, ... Journal of catalysis 317, 153-157, 2014 | 23 | 2014 |
| A DFT chemical descriptor to predict the selectivity in α-olefins in the catalytic metallacyclic oligomerization reaction of ethylene according to the (hemi) labile ligand … T de Bruin, P Raybaud, H Toulhoat Organometallics 27 (19), 4864-4872, 2008 | 23 | 2008 |
| Iron bis (arylimino) pyridine precursors activated to catalyze ethylene oligomerization as studied by DFT and QSAR approaches G Fayet, P Raybaud, H Toulhoat, T de Bruin Journal of Molecular Structure: THEOCHEM 903 (1-3), 100-107, 2009 | 22 | 2009 |
