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105 results
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A density functional theory study of propylene epoxidation mechanism on Ag2O(001) surface.
Tezsevin I, van Santen RA, Onal I. Tezsevin I, et al. Among authors: van santen ra. Phys Chem Chem Phys. 2018 Nov 7;20(41):26681-26687. doi: 10.1039/c8cp04210a. Epub 2018 Oct 15. Phys Chem Chem Phys. 2018. PMID: 30320321
Deactivation Kinetics of Solid Acid Catalyst with Laterally Interacting Protons.
Sengar A, van Santen RA, Steur E, Kuipers JAM, Padding J. Sengar A, et al. Among authors: van santen ra. ACS Catal. 2018 Oct 5;8(10):9016-9033. doi: 10.1021/acscatal.8b01511. Epub 2018 Aug 16. ACS Catal. 2018. PMID: 30319882 Free PMC article.
The challenge of catalyst prediction.
van Santen RA, Sengar A, Steur E. van Santen RA, et al. Faraday Discuss. 2018 Sep 3;208(0):35-52. doi: 10.1039/c7fd00208d. Faraday Discuss. 2018. PMID: 29796544
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. Liu C, et al. Among authors: van santen ra. ACS Catal. 2017 Dec 1;7(12):8613-8627. doi: 10.1021/acscatal.7b02877. Epub 2017 Nov 9. ACS Catal. 2017. PMID: 29226012 Free PMC article.
Scaling Relations for Acidity and Reactivity of Zeolites.
Liu C, Tranca I, van Santen RA, Hensen EJM, Pidko EA. Liu C, et al. Among authors: van santen ra. J Phys Chem C Nanomater Interfaces. 2017 Oct 26;121(42):23520-23530. doi: 10.1021/acs.jpcc.7b08176. Epub 2017 Oct 6. J Phys Chem C Nanomater Interfaces. 2017. PMID: 29142616 Free PMC article.
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. Meijer LHH, et al. Among authors: van santen ra. Nat Commun. 2017 Oct 24;8(1):1117. doi: 10.1038/s41467-017-01127-w. Nat Commun. 2017. PMID: 29061965 Free PMC article.
Particle-based modeling of heterogeneous chemical kinetics including mass transfer.
Sengar A, Kuipers JAM, van Santen RA, Padding JT. Sengar A, et al. Among authors: van santen ra. Phys Rev E. 2017 Aug;96(2-1):022115. doi: 10.1103/PhysRevE.96.022115. Epub 2017 Aug 8. Phys Rev E. 2017. PMID: 28950548
Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes.
Plaisance CP, van Santen RA, Reuter K. Plaisance CP, et al. Among authors: van santen ra. J Chem Theory Comput. 2017 Aug 8;13(8):3561-3574. doi: 10.1021/acs.jctc.7b00362. Epub 2017 Jul 18. J Chem Theory Comput. 2017. PMID: 28657733
How molecular is the chemisorptive bond?
van Santen RA, Tranca I. van Santen RA, et al. Phys Chem Chem Phys. 2016 Aug 3;18(31):20868-94. doi: 10.1039/c6cp01394e. Phys Chem Chem Phys. 2016. PMID: 27357949
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. Plaisance CP, et al. Among authors: van santen ra. Faraday Discuss. 2016 Jul 4;188:199-226. doi: 10.1039/c5fd00213c. Faraday Discuss. 2016. PMID: 27108887
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