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Items: 1 to 20 of 41

1.

Ab initio derived group additivity model for intramolecular hydrogen abstraction reactions.

Van de Vijver R, Sabbe MK, Reyniers MF, Van Geem KM, Marin GB.

Phys Chem Chem Phys. 2018 Apr 25;20(16):10877-10894. doi: 10.1039/c7cp07771h.

PMID:
29517772
2.

Ab-Initio-Based Kinetic Modeling to Understand RAFT Exchange: The Case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene.

Desmet GB, De Rybel N, Van Steenberge PHM, D'hooge DR, Reyniers MF, Marin GB.

Macromol Rapid Commun. 2018 Jan;39(2). doi: 10.1002/marc.201700403. Epub 2017 Oct 27.

PMID:
29076596
3.

Quantitative First-Principles Kinetic Modeling of the Aza-Michael Addition to Acrylates in Polar Aprotic Solvents.

Desmet GB, D'hooge DR, Omurtag PS, Espeel P, Marin GB, Du Prez FE, Reyniers MF.

J Org Chem. 2016 Dec 16;81(24):12291-12302. Epub 2016 Dec 1.

PMID:
27978758
4.

Computational Investigation of the Aminolysis of RAFT Macromolecules.

Desmet GB, D'hooge DR, Sabbe MK, Reyniers MF, Marin GB.

J Org Chem. 2016 Dec 2;81(23):11626-11634. Epub 2016 Nov 16.

PMID:
27809531
5.

Insights into the Reaction Mechanism of Ethanol Conversion into Hydrocarbons on H-ZSM-5.

Van der Borght K, Batchu R, Galvita VV, Alexopoulos K, Reyniers MF, Thybaut JW, Marin GB.

Angew Chem Int Ed Engl. 2016 Oct 4;55(41):12817-21. doi: 10.1002/anie.201607230. Epub 2016 Sep 13.

PMID:
27619520
6.

Improved Livingness and Control over Branching in RAFT Polymerization of Acrylates: Could Microflow Synthesis Make the Difference?

Derboven P, Van Steenberge PH, Vandenbergh J, Reyniers MF, Junkers T, D'hooge DR, Marin GB.

Macromol Rapid Commun. 2015 Dec;36(24):2149-55. doi: 10.1002/marc.201500357. Epub 2015 Sep 24.

PMID:
26400634
7.

Computational Study and Kinetic Analysis of the Aminolysis of Thiolactones.

Desmet GB, D'hooge DR, Sabbe MK, Marin GB, Du Prez FE, Espeel P, Reyniers MF.

J Org Chem. 2015 Sep 4;80(17):8520-9. doi: 10.1021/acs.joc.5b01446. Epub 2015 Aug 21.

PMID:
26280542
8.

Group Additive Kinetics for Hydrogen Transfer Between Oxygenates.

Paraskevas PD, Sabbe MK, Reyniers MF, Papayannakos NG, Marin GB.

J Phys Chem A. 2015 Jul 9;119(27):6961-80. doi: 10.1021/acs.jpca.5b01668. Epub 2015 Jun 29.

PMID:
26053225
9.

Symmetry calculation for molecules and transition states.

Vandewiele NM, Van de Vijver R, Van Geem KM, Reyniers MF, Marin GB.

J Comput Chem. 2015 Jan 30;36(3):181-92. doi: 10.1002/jcc.23788. Epub 2014 Nov 24.

PMID:
25421576
10.

Thermodynamic study of benzene and hydrogen coadsorption on Pd(111).

Canduela-Rodriguez G, Sabbe MK, Reyniers MF, Joly JF, Marin GB.

Phys Chem Chem Phys. 2014 Nov 21;16(43):23754-68. doi: 10.1039/c4cp02991g. Epub 2014 Oct 1.

PMID:
25271890
11.

Kinetic modeling of α-hydrogen abstractions from unsaturated and saturated oxygenate compounds by hydrogen atoms.

Paraskevas PD, Sabbe MK, Reyniers MF, Papayannakos NG, Marin GB.

J Phys Chem A. 2014 Oct 9;118(40):9296-309. doi: 10.1021/jp503570e. Epub 2014 Sep 26.

PMID:
25209711
12.

Experimental and theoretical methods in kinetic studies of heterogeneously catalyzed reactions.

Reyniers MF, Marin GB.

Annu Rev Chem Biomol Eng. 2014;5:563-94. doi: 10.1146/annurev-chembioeng-060713-040032. Review.

PMID:
24910922
13.

Kinetic modeling of α-hydrogen abstractions from unsaturated and saturated oxygenate compounds by carbon-centered radicals.

Paraskevas PD, Sabbe MK, Reyniers MF, Papayannakos N, Marin GB.

Chemphyschem. 2014 Jun 23;15(9):1849-66. doi: 10.1002/cphc.201400039. Epub 2014 May 14.

PMID:
24829125
14.

Kinetic modeling of hydrogen abstractions involving sulfur radicals.

Vandeputte AG, Reyniers MF, Marin GB.

Chemphyschem. 2013 Nov 11;14(16):3751-71. doi: 10.1002/cphc.201300661.

PMID:
24590616
15.

Group additive values for the gas-phase standard enthalpy of formation, entropy and heat capacity of oxygenates.

Paraskevas PD, Sabbe MK, Reyniers MF, Papayannakos N, Marin GB.

Chemistry. 2013 Nov 25;19(48):16431-52. doi: 10.1002/chem.201301381. Epub 2013 Oct 10.

PMID:
24123572
16.

Benzene adsorption on binary Pt3M alloys and surface alloys: a DFT study.

Sabbe MK, Laín L, Reyniers MF, Marin GB.

Phys Chem Chem Phys. 2013 Aug 7;15(29):12197-214. doi: 10.1039/c3cp50617g. Epub 2013 Jun 28.

PMID:
23811813
17.

Kinetics of homolytic substitutions by hydrogen atoms at thiols and sulfides.

Vandeputte AG, Reyniers MF, Marin GB.

Chemphyschem. 2013 Jun 3;14(8):1703-22. doi: 10.1002/cphc.201201049. Epub 2013 Apr 15.

PMID:
23589441
18.

Wood-derived olefins by steam cracking of hydrodeoxygenated tall oils.

Pyl SP, Dijkmans T, Antonykutty JM, Reyniers MF, Harlin A, Van Geem KM, Marin GB.

Bioresour Technol. 2012 Dec;126:48-55. doi: 10.1016/j.biortech.2012.09.037. Epub 2012 Sep 24.

PMID:
23079410
19.

Kinetics of α hydrogen abstractions from thiols, sulfides and thiocarbonyl compounds.

Vandeputte AG, Sabbe MK, Reyniers MF, Marin GB.

Phys Chem Chem Phys. 2012 Oct 5;14(37):12773-93. doi: 10.1039/c2cp41114h. Epub 2012 Aug 2.

PMID:
22854881
20.

Modeling the gas-phase thermochemistry of organosulfur compounds.

Vandeputte AG, Sabbe MK, Reyniers MF, Marin GB.

Chemistry. 2011 Jun 27;17(27):7656-73. doi: 10.1002/chem.201002422. Epub 2011 May 23.

PMID:
21608056

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