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Items: 1 to 50 of 103

1.

The challenge of catalyst prediction.

van Santen RA, Sengar A, Steur E.

Faraday Discuss. 2018 May 25. doi: 10.1039/c7fd00208d. [Epub ahead of print]

PMID:
29796544
2.

Hydride Transfer versus Deprotonation Kinetics in the Isobutane-Propene Alkylation Reaction: A Computational Study.

Liu C, van Santen RA, Poursaeidesfahani A, Vlugt TJH, Pidko EA, Hensen EJM.

ACS Catal. 2017 Dec 1;7(12):8613-8627. doi: 10.1021/acscatal.7b02877. Epub 2017 Nov 9.

3.

Scaling Relations for Acidity and Reactivity of Zeolites.

Liu C, Tranca I, van Santen RA, Hensen EJM, Pidko EA.

J Phys Chem C Nanomater Interfaces. 2017 Oct 26;121(42):23520-23530. doi: 10.1021/acs.jpcc.7b08176. Epub 2017 Oct 6.

4.

Hierarchical control of enzymatic actuators using DNA-based switchable memories.

Meijer LHH, Joesaar A, Steur E, Engelen W, van Santen RA, Merkx M, de Greef TFA.

Nat Commun. 2017 Oct 24;8(1):1117. doi: 10.1038/s41467-017-01127-w.

5.

Particle-based modeling of heterogeneous chemical kinetics including mass transfer.

Sengar A, Kuipers JAM, van Santen RA, Padding JT.

Phys Rev E. 2017 Aug;96(2-1):022115. doi: 10.1103/PhysRevE.96.022115. Epub 2017 Aug 8.

PMID:
28950548
6.

Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes.

Plaisance CP, van Santen RA, Reuter K.

J Chem Theory Comput. 2017 Aug 8;13(8):3561-3574. doi: 10.1021/acs.jctc.7b00362. Epub 2017 Jul 18.

PMID:
28657733
7.

How molecular is the chemisorptive bond?

van Santen RA, Tranca I.

Phys Chem Chem Phys. 2016 Aug 3;18(31):20868-94. doi: 10.1039/c6cp01394e.

PMID:
27357949
8.

Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide - implications for designing the optimal catalyst.

Plaisance CP, Reuter K, van Santen RA.

Faraday Discuss. 2016 Jul 4;188:199-226. doi: 10.1039/c5fd00213c.

PMID:
27108887
9.

Structure Sensitivity of the Oxygen Evolution Reaction Catalyzed by Cobalt(II,III) Oxide.

Plaisance CP, van Santen RA.

J Am Chem Soc. 2015 Nov 25;137(46):14660-72. doi: 10.1021/jacs.5b07779. Epub 2015 Nov 10.

PMID:
26479891
10.

The role of a structure directing agent tetramethylammonium template in the initial steps of silicate oligomerization in aqueous solution.

Trinh TT, Tran KQ, Zhang XQ, van Santen RA, Meijer EJ.

Phys Chem Chem Phys. 2015 Sep 14;17(34):21810-8. doi: 10.1039/c5cp02068a. Epub 2015 Jul 2.

PMID:
26134464
11.

Synergy between TiO2 and Co(x)O(y) sites in electrocatalytic water decomposition.

Szyja BM, van Santen RA.

Phys Chem Chem Phys. 2015 May 21;17(19):12486-91. doi: 10.1039/c5cp00196j.

PMID:
25751762
12.

The optimally performing Fischer-Tropsch catalyst.

Filot IA, van Santen RA, Hensen EJ.

Angew Chem Int Ed Engl. 2014 Nov 17;53(47):12746-50. doi: 10.1002/anie.201406521. Epub 2014 Aug 28.

PMID:
25168456
13.

Catalytic paradigms: a riddle and a puzzle.

van Santen RA.

Angew Chem Int Ed Engl. 2014 Aug 11;53(33):8618-20. doi: 10.1002/anie.201310965. Epub 2014 Jun 2. No abstract available.

PMID:
24888423
14.

Correlating Fischer-Tropsch activity to Ru nanoparticle surface structure as probed by high-energy X-ray diffraction.

Quek XY, Filot IA, Pestman R, van Santen RA, Petkov V, Hensen EJ.

Chem Commun (Camb). 2014 Jun 7;50(45):6005-8. doi: 10.1039/c4cc01687d. Epub 2014 Apr 25.

PMID:
24763733
15.

DFT simulations of water adsorption and activation on low-index α-Ga2O3 surfaces.

Zhou X, Hensen EJ, van Santen RA, Li C.

Chemistry. 2014 Jun 2;20(23):6915-26. doi: 10.1002/chem.201400006. Epub 2014 Apr 17.

PMID:
24753143
16.

Molecular simulation of protein encapsulation in vesicle formation.

van Hoof B, Markvoort AJ, van Santen RA, Hilbers PA.

J Phys Chem B. 2014 Mar 27;118(12):3346-54. doi: 10.1021/jp410612k. Epub 2014 Mar 14.

PMID:
24597766
17.

Microkinetics of oxygenate formation in the Fischer-Tropsch reaction.

van Santen RA, Ghouri M, Hensen EM.

Phys Chem Chem Phys. 2014 Jun 7;16(21):10041-58. doi: 10.1039/c3cp54950j. Epub 2014 Feb 7.

PMID:
24509610
18.

Mechanism and microkinetics of the Fischer-Tropsch reaction.

van Santen RA, Markvoort AJ, Filot IA, Ghouri MM, Hensen EJ.

Phys Chem Chem Phys. 2013 Oct 28;15(40):17038-63. doi: 10.1039/c3cp52506f.

PMID:
24030478
19.

Catalyst nano-particle size dependence of the Fischer-Tropsch reaction.

van Santen RA, Markvoor AJ.

Faraday Discuss. 2013;162:267-79.

PMID:
24015588
20.

Roughening of Pt nanoparticles induced by surface-oxide formation.

Zhu T, Hensen EJ, van Santen RA, Tian N, Sun SG, Kaghazchi P, Jacob T.

Phys Chem Chem Phys. 2013 Feb 21;15(7):2268-72. doi: 10.1039/c2cp44252c. Epub 2013 Jan 10.

PMID:
23303314
21.

Clarifying the role of sodium in the silica oligomerization reaction.

Pavlova A, Trinh TT, van Santen RA, Meijer EJ.

Phys Chem Chem Phys. 2013 Jan 28;15(4):1123-9. doi: 10.1039/c2cp42436c.

PMID:
23223613
22.

On protein crowding and bilayer bulging in spontaneous vesicle formation.

van Hoof B, Markvoort AJ, van Santen RA, Hilbers PA.

J Phys Chem B. 2012 Oct 25;116(42):12677-83. doi: 10.1021/jp3062306. Epub 2012 Oct 12.

PMID:
23025534
23.

Kinetic Monte Carlo modeling of silicate oligomerization and early gelation.

Zhang XQ, van Santen RA, Jansen AP.

Phys Chem Chem Phys. 2012 Sep 14;14(34):11969-73. doi: 10.1039/c2cp41194f. Epub 2012 Jul 31.

PMID:
22847244
24.

Kinetics of the Fischer-Tropsch reaction.

Markvoort AJ, van Santen RA, Hilbers PA, Hensen EJ.

Angew Chem Int Ed Engl. 2012 Sep 3;51(36):9015-9. doi: 10.1002/anie.201203282. Epub 2012 Jul 24.

PMID:
22829559
25.

Aerobic oxidation of alcohols over hydrotalcite-supported gold nanoparticles: the promotional effect of transition metal cations.

Liu P, Guan Y, van Santen RA, Li C, Hensen EJ.

Chem Commun (Camb). 2011 Nov 7;47(41):11540-2. doi: 10.1039/c1cc15148g. Epub 2011 Sep 26.

PMID:
21952125
26.

Ethylene epoxidation catalyzed by chlorine-promoted silver oxide.

Ozbek MO, Onal I, Van Santen RA.

J Phys Condens Matter. 2011 Oct 12;23(40):404202. doi: 10.1088/0953-8984/23/40/404202. Epub 2011 Sep 19.

PMID:
21931189
27.

Site regeneration in the Fischer-Tropsch synthesis reaction: a synchronized CO dissociation and C-C coupling pathway.

Shetty SG, Ciobîcă IM, Hensen EJ, van Santen RA.

Chem Commun (Camb). 2011 Sep 21;47(35):9822-4. doi: 10.1039/c1cc11499a. Epub 2011 Aug 5.

PMID:
21818499
28.

The CUMULUS coarse graining method: transferable potentials for water and solutes.

van Hoof B, Markvoort AJ, van Santen RA, Hilbers PA.

J Phys Chem B. 2011 Aug 25;115(33):10001-12. doi: 10.1021/jp201975m. Epub 2011 Jul 28.

PMID:
21740053
29.

Supported rhodium oxide nanoparticles as highly active CO oxidation catalysts.

Ligthart DA, van Santen RA, Hensen EJ.

Angew Chem Int Ed Engl. 2011 May 27;50(23):5306-10. doi: 10.1002/anie.201100190. Epub 2011 Apr 20. No abstract available.

PMID:
21509919
30.

Mechanism of the initial stage of silicate oligomerization.

Zhang XQ, Trinh TT, van Santen RA, Jansen AP.

J Am Chem Soc. 2011 May 4;133(17):6613-25. doi: 10.1021/ja110357k. Epub 2011 Apr 12.

PMID:
21486018
31.

Understanding cooperativity in hydrogen-bond-induced supramolecular polymerization: a density functional theory study.

Filot IA, Palmans AR, Hilbers PA, van Santen RA, Pidko EA, de Greef TF.

J Phys Chem B. 2010 Nov 4;114(43):13667-74. doi: 10.1021/jp1072928.

PMID:
20942466
32.

Coordination properties of ionic liquid-mediated chromium(II) and copper(II) chlorides and their complexes with glucose.

Pidko EA, Degirmenci V, van Santen RA, Hensen EJ.

Inorg Chem. 2010 Nov 1;49(21):10081-91. doi: 10.1021/ic101402r.

PMID:
20929259
33.

The CO formation reaction pathway in steam methane reforming by rhodium.

van Grootel PW, Hensen EJ, van Santen RA.

Langmuir. 2010 Nov 2;26(21):16339-48. doi: 10.1021/la101599v.

PMID:
20919687
34.

Self-reproduction of fatty acid vesicles: a combined experimental and simulation study.

Markvoort AJ, Pfleger N, Staffhorst R, Hilbers PA, van Santen RA, Killian JA, de Kruijff B.

Biophys J. 2010 Sep 8;99(5):1520-8. doi: 10.1016/j.bpj.2010.06.057.

35.

Ionic-liquid-stabilized rhodium nanoparticles for citral cyclodehydration.

Quek XY, Guan Y, van Santen RA, Hensen EJ.

ChemSusChem. 2010 Nov 22;3(11):1264-7. doi: 10.1002/cssc.201000188. No abstract available.

PMID:
20806317
36.

Detection of carbocationic species in zeolites: large crystals pave the way.

Stavitski E, Pidko EA, Kox MH, Hensen EJ, van Santen RA, Weckhuysen BM.

Chemistry. 2010 Aug 16;16(31):9340-8. doi: 10.1002/chem.201000995.

PMID:
20607771
37.

Hydrogen induced CO activation on open Ru and Co surfaces.

Shetty S, van Santen RA.

Phys Chem Chem Phys. 2010 Jun 28;12(24):6330-2. doi: 10.1039/b926731j. Epub 2010 Mar 17.

PMID:
20532417
38.

Styrene oligomerization as a molecular probe reaction for zeolite acidity: a UV-Vis spectroscopy and DFT study.

Buurmans IL, Pidko EA, de Groot JM, Stavitski E, van Santen RA, Weckhuysen BM.

Phys Chem Chem Phys. 2010 Jul 14;12(26):7032-40. doi: 10.1039/c002442b. Epub 2010 May 14.

PMID:
20473417
39.

Glucose activation by transient Cr2+ dimers.

Pidko EA, Degirmenci V, van Santen RA, Hensen EJ.

Angew Chem Int Ed Engl. 2010 Mar 29;49(14):2530-4. doi: 10.1002/anie.201000250. No abstract available.

PMID:
20232433
40.

Reactivity theory of transition-metal surfaces: a Brønsted-Evans-Polanyi linear activation energy-free-energy analysis.

van Santen RA, Neurock M, Shetty SG.

Chem Rev. 2010 Apr 14;110(4):2005-48. doi: 10.1021/cr9001808. No abstract available.

PMID:
20041655
41.

On the nature of dense CO adlayers on fcc(100) surfaces: a kinetic Monte Carlo study.

Hermse CG, Jansen MM, van Bavel AP, Lukkien JJ, van Santen RA, Jansen AP.

Phys Chem Chem Phys. 2010 Jan 14;12(2):461-73. doi: 10.1039/b911322c. Epub 2009 Nov 12.

PMID:
20023824
42.

Direct versus hydrogen-assisted CO dissociation.

Shetty S, Jansen AP, van Santen RA.

J Am Chem Soc. 2009 Sep 16;131(36):12874-5. doi: 10.1021/ja9044482.

PMID:
19691313
43.

Parametrization of a reactive force field for aluminum hydride.

Ojwang JG, van Santen RA, Kramer GJ, van Duin AC, Goddard WA 3rd.

J Chem Phys. 2009 Jul 28;131(4):044501. doi: 10.1063/1.3182853.

PMID:
19655888
44.

Lewis acid controlled regioselectivity in styrene hydrocyanation.

Bini L, Pidko EA, Müller C, van Santen RA, Vogt D.

Chemistry. 2009 Sep 7;15(35):8768-78. doi: 10.1002/chem.200802611.

PMID:
19637256
45.

The role of water in silicate oligomerization reaction.

Trinh TT, Jansen AP, van Santen RA, Jan Meijer E.

Phys Chem Chem Phys. 2009 Jul 7;11(25):5092-9. doi: 10.1039/b819817a. Epub 2009 Mar 31.

PMID:
19562140
46.

Effect of counter ions on the silica oligomerization reaction.

Trinh TT, Jansen AP, van Santen RA, VandeVondele J, Meijer EJ.

Chemphyschem. 2009 Aug 3;10(11):1775-82. doi: 10.1002/cphc.200900006.

PMID:
19514041
47.

Vesicle deformation by draining: geometrical and topological shape changes.

Markvoort AJ, Spijker P, Smeijers AF, Pieterse K, van Santen RA, Hilbers PA.

J Phys Chem B. 2009 Jun 25;113(25):8731-7. doi: 10.1021/jp901277h.

PMID:
19485364
48.

Kinetic rates and linear free energy relationships for water dissociation on transition and noble metal dimers.

Zeinalipour-Yazdi CD, van Santen RA.

J Phys Chem A. 2009 Jun 25;113(25):6971-8. doi: 10.1021/jp902139m.

PMID:
19456110
49.

Multinuclear gallium-oxide cations in high-silica zeolites.

Pidko EA, van Santen RA, Hensen EJ.

Phys Chem Chem Phys. 2009 Apr 28;11(16):2893-902. doi: 10.1039/b815943b. Epub 2009 Jan 5.

PMID:
19421504
50.

Interaction of graphene with FCC-Co(111).

Swart JC, van Steen E, Ciobícă IM, van Santen RA.

Phys Chem Chem Phys. 2009 Feb 7;11(5):803-7. doi: 10.1039/b814664k. Epub 2008 Dec 5.

PMID:
19290326

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