Theo de Bruin
Theo de Bruin
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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
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
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), 2007
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
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
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
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
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
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
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
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
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
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
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
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
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
Environment, stability and acidity of external surface sites of silicalite-1 and ZSM-5 micro and nano slabs, sheets, and crystals
L Treps, A Gomez, T de Bruin, C Chizallet
ACS Catalysis 10 (5), 3297-3312, 2020
Spectroscopic expression of the external surface sites of H-ZSM-5
L Treps, C Demaret, D Wisser, B Harbuzaru, A Methivier, E Guillon, ...
The Journal of Physical Chemistry C 125 (3), 2163-2181, 2021
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
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
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