van Harrevelt R - Search Results

1

The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations.

van Harrevelt R, Honkala K, Norskov JK, Manthe U. van Harrevelt R, et al. J Chem Phys. 2005 Jun 15;122(23):234702. doi: 10.1063/1.1927513. J Chem Phys. 2005. PMID: 16008468

2

Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100).

van Harrevelt R, Manthe U. van Harrevelt R, et al. J Chem Phys. 2004 Aug 22;121(8):3829-35. doi: 10.1063/1.1775785. J Chem Phys. 2004. PMID: 15303951

3

Degeneracy in discrete variable representations: general considerations and application to the multiconfigurational time-dependent Hartree approach.

van Harrevelt R, Manthe U. van Harrevelt R, et al. J Chem Phys. 2004 Sep 22;121(12):5623-8. doi: 10.1063/1.1782811. J Chem Phys. 2004. PMID: 15366985

4

Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations.

van Harrevelt R, Manthe U. van Harrevelt R, et al. J Chem Phys. 2005 Aug 8;123(6):64106. doi: 10.1063/1.1995692. J Chem Phys. 2005. PMID: 16122299

5

Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations.

van Harrevelt R, Manthe U. van Harrevelt R, et al. J Chem Phys. 2005 Sep 22;123(12):124706. doi: 10.1063/1.2043027. J Chem Phys. 2005. PMID: 16392510

6

The effect of surface relaxation on the N2 dissociation rate on stepped Ru: a transition state theory study.

van Harrevelt R, Honkala K, Nørskov JK, Manthe U. van Harrevelt R, et al. J Chem Phys. 2006 Jan 14;124(2):026102. doi: 10.1063/1.2150827. J Chem Phys. 2006. PMID: 16422654 No abstract available.

7

Accurate quantum calculations of the reaction rates for H/D+CH4.

van Harrevelt R, Nyman G, Manthe U. van Harrevelt R, et al. J Chem Phys. 2007 Feb 28;126(8):084303. doi: 10.1063/1.2464102. J Chem Phys. 2007. PMID: 17343444 Free article.

8

Thermochemistry and accurate quantum reaction rate calculations for H2/HD/D2 + CH3.

Nyman G, van Harrevelt R, Manthe U. Nyman G, et al. Among authors: van harrevelt r. J Phys Chem A. 2007 Oct 18;111(41):10331-7. doi: 10.1021/jp071892t. Epub 2007 Jun 5. J Phys Chem A. 2007. PMID: 17547382

9

Predicting catalysis: understanding ammonia synthesis from first-principles calculations.

Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, Luppi M, Manthe U, Nørskov JK, Olsen RA, Rossmeisl J, Skúlason E, Tautermann CS, Varandas AJ, Vincent JK. Hellman A, et al. Among authors: van harrevelt r. J Phys Chem B. 2006 Sep 14;110(36):17719-35. doi: 10.1021/jp056982h. J Phys Chem B. 2006. PMID: 16956255

10

Photodissociation of methane: exploring potential energy surfaces.

van Harrevelt R. van Harrevelt R. J Chem Phys. 2006 Sep 28;125(12):124302. doi: 10.1063/1.2335441. J Chem Phys. 2006. PMID: 17014169

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