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Items: 1 to 50 of 105

1.

Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111).

Smeets EWF, Voss J, Kroes GJ.

J Phys Chem A. 2019 Jun 27;123(25):5395-5406. doi: 10.1021/acs.jpca.9b02914. Epub 2019 Jun 13.

2.

Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001).

Spiering P, Shakouri K, Behler J, Kroes GJ, Meyer J.

J Phys Chem Lett. 2019 Jun 6;10(11):2957-2962. doi: 10.1021/acs.jpclett.9b00523. Epub 2019 May 22.

3.

Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H2 on Pt(111).

Ghassemi EN, Somers MF, Kroes GJ.

J Phys Chem C Nanomater Interfaces. 2019 Apr 25;123(16):10406-10418. doi: 10.1021/acs.jpcc.9b00981. Epub 2019 Mar 28.

4.

Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1).

Chadwick H, Gutiérrez-González A, Beck RD, Kroes GJ.

J Chem Phys. 2019 Mar 28;150(12):124702. doi: 10.1063/1.5081005.

PMID:
30927879
5.

Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD3 + Cu(111).

Gerrits N, Shakouri K, Behler J, Kroes GJ.

J Phys Chem Lett. 2019 Apr 18;10(8):1763-1768. doi: 10.1021/acs.jpclett.9b00560. Epub 2019 Apr 1.

6.

Transferability of the Specific Reaction Parameter Density Functional for H2 + Pt(111) to H2 + Pt(211).

Ghassemi EN, Smeets EWF, Somers MF, Kroes GJ, Groot IMN, Juurlink LBF, Füchsel G.

J Phys Chem C Nanomater Interfaces. 2019 Feb 7;123(5):2973-2986. doi: 10.1021/acs.jpcc.8b11018. Epub 2019 Jan 4.

7.

Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study.

Füchsel G, Zhou X, Jiang B, Juaristi JI, Alducin M, Guo H, Kroes GJ.

J Phys Chem C Nanomater Interfaces. 2019 Jan 31;123(4):2287-2299. doi: 10.1021/acs.jpcc.8b10686. Epub 2019 Jan 4.

8.

Correction to "Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces".

Migliorini D, Chadwick H, Nattino F, Gutiérrez-González A, Dombrowski E, High EA, Guo H, Utz AL, Jackson B, Beck RD, Kroes GJ.

J Phys Chem Lett. 2019 Feb 7;10(3):661-662. doi: 10.1021/acs.jpclett.9b00186. Epub 2019 Jan 30. No abstract available.

9.

An AIMD study of dissociative chemisorption of methanol on Cu(111) with implications for formaldehyde formation.

Gerrits N, Kroes GJ.

J Chem Phys. 2019 Jan 14;150(2):024706. doi: 10.1063/1.5070129.

PMID:
30646727
10.

HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments.

Migliorini D, Nattino F, Tiwari AK, Kroes GJ.

J Chem Phys. 2018 Dec 28;149(24):244706. doi: 10.1063/1.5059357.

PMID:
30599742
11.

Dissociation of CHD3 on Cu(111), Cu(211), and single atom alloys of Cu(111).

Gerrits N, Migliorini D, Kroes GJ.

J Chem Phys. 2018 Dec 14;149(22):224701. doi: 10.1063/1.5053990.

PMID:
30553257
12.

Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N2 on Ru(0001).

Shakouri K, Behler J, Meyer J, Kroes GJ.

J Phys Chem C Nanomater Interfaces. 2018 Oct 18;122(41):23470-23480. doi: 10.1021/acs.jpcc.8b06729. Epub 2018 Sep 20.

13.

Test of the Transferability of the Specific Reaction Parameter Functional for H2 + Cu(111) to D2 + Ag(111).

Nour Ghassemi E, Somers M, Kroes GJ.

J Phys Chem C Nanomater Interfaces. 2018 Oct 11;122(40):22939-22952. doi: 10.1021/acs.jpcc.8b05658. Epub 2018 Sep 20.

14.

Incident Angle Dependence of CHD3 Dissociation on the Stepped Pt(211) Surface.

Chadwick H, Gutiérrez-González A, Migliorini D, Beck RD, Kroes GJ.

J Phys Chem C Nanomater Interfaces. 2018 Aug 30;122(34):19652-19660. doi: 10.1021/acs.jpcc.8b05887. Epub 2018 Jul 31.

15.

Methane on a stepped surface: Dynamical insights on the dissociation of CHD3 on Pt(111) and Pt(211).

Migliorini D, Chadwick H, Kroes GJ.

J Chem Phys. 2018 Sep 7;149(9):094701. doi: 10.1063/1.5046065.

PMID:
30195319
16.

CHD3 dissociation on Pt(111): A comparison of the reaction dynamics based on the PBE functional and on a specific reaction parameter functional.

Chadwick H, Migliorini D, Kroes GJ.

J Chem Phys. 2018 Jul 28;149(4):044701. doi: 10.1063/1.5039458.

PMID:
30068208
17.

Possible effect of static surface disorder on diffractive scattering of H2 from Ru(0001): Comparison between theory and experiment.

Kroes GJ, Wijzenbroek M, Manson JR.

J Chem Phys. 2017 Dec 28;147(24):244705. doi: 10.1063/1.5011741.

PMID:
29289150
18.

Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211).

Füchsel G, Cao K, Er S, Smeets EWF, Kleyn AW, Juurlink LBF, Kroes GJ.

J Phys Chem Lett. 2018 Jan 4;9(1):170-175. doi: 10.1021/acs.jpclett.7b03097. Epub 2017 Dec 22.

19.

Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface.

Zhou X, Nattino F, Zhang Y, Chen J, Kroes GJ, Guo H, Jiang B.

Phys Chem Chem Phys. 2017 Nov 22;19(45):30540-30550. doi: 10.1039/c7cp05993k.

PMID:
29115358
20.

Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces.

Migliorini D, Chadwick H, Nattino F, Gutiérrez-González A, Dombrowski E, High EA, Guo H, Utz AL, Jackson B, Beck RD, Kroes GJ.

J Phys Chem Lett. 2017 Sep 7;8(17):4177-4182. doi: 10.1021/acs.jpclett.7b01905. Epub 2017 Aug 22. Erratum in: J Phys Chem Lett. 2019 Feb 7;10(3):661-662.

21.

Vibrational Excitation of H2 Scattering from Cu(111): Effects of Surface Temperature and of Allowing Energy Exchange with the Surface.

Kroes GJ, Juaristi JI, Alducin M.

J Phys Chem C Nanomater Interfaces. 2017 Jun 29;121(25):13617-13633. doi: 10.1021/acs.jpcc.7b01096. Epub 2017 Jun 5.

22.

Exploring surface landscapes with molecules: rotationally induced diffraction of H2 on LiF(001) under fast grazing incidence conditions.

Del Cueto M, Muzas AS, Somers MF, Kroes GJ, Díaz C, Martín F.

Phys Chem Chem Phys. 2017 Jun 28;19(25):16317-16322. doi: 10.1039/c7cp02904g.

PMID:
28621794
23.

Quantum Monte Carlo Calculations on a Benchmark Molecule-Metal Surface Reaction: H2 + Cu(111).

Doblhoff-Dier K, Meyer J, Hoggan PE, Kroes GJ.

J Chem Theory Comput. 2017 Jul 11;13(7):3208-3219. doi: 10.1021/acs.jctc.7b00344. Epub 2017 Jun 9.

24.

A general method for controlling and resolving rotational orientation of molecules in molecule-surface collisions.

Godsi O, Corem G, Alkoby Y, Cantin JT, Krems RV, Somers MF, Meyer J, Kroes GJ, Maniv T, Alexandrowicz G.

Nat Commun. 2017 May 8;8:15357. doi: 10.1038/ncomms15357.

25.

Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2 + Ru(0001).

Shakouri K, Behler J, Meyer J, Kroes GJ.

J Phys Chem Lett. 2017 May 18;8(10):2131-2136. doi: 10.1021/acs.jpclett.7b00784. Epub 2017 Apr 28.

26.

Dynamics of H2 dissociation on the close-packed (111) surface of the noblest metal: H2 + Au(111).

Wijzenbroek M, Helstone D, Meyer J, Kroes GJ.

J Chem Phys. 2016 Oct 14;145(14):144701.

PMID:
27782530
27.

Modeling surface motion effects in N2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model.

Nattino F, Galparsoro O, Costanzo F, Díez Muiño R, Alducin M, Kroes GJ.

J Chem Phys. 2016 Jun 28;144(24):244708. doi: 10.1063/1.4954773.

PMID:
27369534
28.

Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction.

Nattino F, Migliorini D, Kroes GJ, Dombrowski E, High EA, Killelea DR, Utz AL.

J Phys Chem Lett. 2016 Jul 7;7(13):2402-6. doi: 10.1021/acs.jpclett.6b01022. Epub 2016 Jun 15.

29.

Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules.

Doblhoff-Dier K, Meyer J, Hoggan PE, Kroes GJ, Wagner LK.

J Chem Theory Comput. 2016 Jun 14;12(6):2583-97. doi: 10.1021/acs.jctc.6b00160. Epub 2016 Jun 2.

PMID:
27175914
30.

An ab initio molecular dynamics study of D2 dissociation on CO-precovered Ru(0001).

Wijzenbroek M, Kroes GJ.

Phys Chem Chem Phys. 2016 Aug 3;18(31):21190-201. doi: 10.1039/c6cp00291a.

PMID:
27140678
31.

Application of van der Waals functionals to the calculation of dissociative adsorption of N2 on W(110) for static and dynamic systems.

Migliorini D, Nattino F, Kroes GJ.

J Chem Phys. 2016 Feb 28;144(8):084702. doi: 10.1063/1.4942198.

PMID:
26931713
32.

Rotational effects on the dissociation dynamics of CHD3 on Pt(111).

Füchsel G, Thomas PS, den Uyl J, Öztürk Y, Nattino F, Meyer HD, Kroes GJ.

Phys Chem Chem Phys. 2016 Mar 21;18(11):8174-85. doi: 10.1039/c5cp07898a.

PMID:
26925965
33.

Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional.

Nattino F, Migliorini D, Bonfanti M, Kroes GJ.

J Chem Phys. 2016 Jan 28;144(4):044702. doi: 10.1063/1.4939520.

PMID:
26827223
34.

Toward a Database of Chemically Accurate Barrier Heights for Reactions of Molecules with Metal Surfaces.

Kroes GJ.

J Phys Chem Lett. 2015 Oct 15;6(20):4106-14. doi: 10.1021/acs.jpclett.5b01344. Epub 2015 Oct 1.

PMID:
26722785
35.

Performance of a Non-Local van der Waals Density Functional on the Dissociation of H2 on Metal Surfaces.

Wijzenbroek M, Klein DM, Smits B, Somers MF, Kroes GJ.

J Phys Chem A. 2015 Dec 17;119(50):12146-58. doi: 10.1021/acs.jpca.5b06008. Epub 2015 Aug 25.

PMID:
26258988
36.

Quantum and classical dynamics of reactive scattering of H2 from metal surfaces.

Kroes GJ, Díaz C.

Chem Soc Rev. 2016 Jun 27;45(13):3658-700. doi: 10.1039/c5cs00336a. Review.

PMID:
26235525
37.

N2 dissociation on W(110): An ab initio molecular dynamics study on the effect of phonons.

Nattino F, Costanzo F, Kroes GJ.

J Chem Phys. 2015 Mar 14;142(10):104702. doi: 10.1063/1.4913979.

PMID:
25770552
38.

Dissociation and recombination of D₂ on Cu(111): ab initio molecular dynamics calculations and improved analysis of desorption experiments.

Nattino F, Genova A, Guijt M, Muzas AS, Díaz C, Auerbach DJ, Kroes GJ.

J Chem Phys. 2014 Sep 28;141(12):124705. doi: 10.1063/1.4896058.

PMID:
25273459
39.

Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111).

Kroes GJ, Pavanello M, Blanco-Rey M, Alducin M, Auerbach DJ.

J Chem Phys. 2014 Aug 7;141(5):054705. doi: 10.1063/1.4891483.

PMID:
25106598
40.

Dissociative chemisorption of methane on metal surfaces: tests of dynamical assumptions using quantum models and ab initio molecular dynamics.

Jackson B, Nattino F, Kroes GJ.

J Chem Phys. 2014 Aug 7;141(5):054102. doi: 10.1063/1.4891327.

PMID:
25106565
41.

Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas-Surface Reaction.

Nattino F, Ueta H, Chadwick H, van Reijzen ME, Beck RD, Jackson B, van Hemert MC, Kroes GJ.

J Phys Chem Lett. 2014 Apr 17;5(8):1294-9. doi: 10.1021/jz500233n. Epub 2014 Mar 26.

PMID:
26269970
42.

Electronic friction dominates hydrogen hot-atom relaxation on Pd(100).

Blanco-Rey M, Juaristi JI, Díez Muiño R, Busnengo HF, Kroes GJ, Alducin M.

Phys Rev Lett. 2014 Mar 14;112(10):103203. Epub 2014 Mar 14.

PMID:
24679290
43.

The effect of the exchange-correlation functional on H2 dissociation on Ru(0001).

Wijzenbroek M, Kroes GJ.

J Chem Phys. 2014 Feb 28;140(8):084702. doi: 10.1063/1.4865946.

PMID:
24588186
44.

Towards a specific reaction parameter density functional for reactive scattering of H2 from Pd(111).

Boereboom JM, Wijzenbroek M, Somers MF, Kroes GJ.

J Chem Phys. 2013 Dec 28;139(24):244707. doi: 10.1063/1.4851355.

PMID:
24387388
45.

Thermal lattice expansion effect on reactive scattering of H2 from Cu(111) at T(s) = 925 K.

Mondal A, Wijzenbroek M, Bonfanti M, Díaz C, Kroes GJ.

J Phys Chem A. 2013 Sep 12;117(36):8770-81. doi: 10.1021/jp4042183. Epub 2013 Jul 1.

PMID:
23763274
46.

Molecular dynamics simulations of CO2 formation in interstellar ices.

Arasa C, van Hemert MC, van Dishoeck EF, Kroes GJ.

J Phys Chem A. 2013 Aug 15;117(32):7064-74. doi: 10.1021/jp400065v. Epub 2013 Apr 18.

PMID:
23550656
47.

Isotope effects on the photodesorption processes of X2O (X = H,D) and HOD ice.

Koning J, Kroes GJ, Arasa C.

J Chem Phys. 2013 Mar 14;138(10):104701. doi: 10.1063/1.4793733.

PMID:
23514507
48.

Reactive scattering of H2 from Cu(100): comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment.

Sementa L, Wijzenbroek M, van Kolck BJ, Somers MF, Al-Halabi A, Busnengo HF, Olsen RA, Kroes GJ, Rutkowski M, Thewes C, Kleimeier NF, Zacharias H.

J Chem Phys. 2013 Jan 28;138(4):044708. doi: 10.1063/1.4776224.

PMID:
23387616
49.

Towards chemically accurate simulation of molecule-surface reactions.

Kroes GJ.

Phys Chem Chem Phys. 2012 Nov 21;14(43):14966-81. doi: 10.1039/c2cp42471a. Epub 2012 Oct 4.

PMID:
23037951
50.

Effect of surface motion on the rotational quadrupole alignment parameter of D2 reacting on Cu(111).

Nattino F, Díaz C, Jackson B, Kroes GJ.

Phys Rev Lett. 2012 Jun 8;108(23):236104. Epub 2012 Jun 8.

PMID:
23003976

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