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Items: 1 to 50 of 89

1.

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
2.

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.

3.

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
4.

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.

5.

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.

6.

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
7.

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.

8.

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.

9.

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.

10.

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
11.

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
12.

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.

13.

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
14.

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
15.

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
16.

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
17.

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
18.

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
19.

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
20.

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
21.

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
22.

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
23.

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
24.

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
25.

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
26.

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
27.

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
28.

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
29.

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
30.

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
31.

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
32.

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
33.

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
34.

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
35.

Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): adiabatic versus non-adiabatic dynamics.

Muzas AS, Juaristi JI, Alducin M, Díez Muiño R, Kroes GJ, Díaz C.

J Chem Phys. 2012 Aug 14;137(6):064707.

PMID:
22897302
36.

Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces.

Thomas PS, Somers MF, Hoekstra AW, Kroes GJ.

Phys Chem Chem Phys. 2012 Jun 28;14(24):8628-43. doi: 10.1039/c2cp40173h. Epub 2012 May 18.

PMID:
22596090
37.

Dynamics of H2 dissociation on the 1/2 ML c(2 × 2)-Ti/Al(100) surface.

Chen JC, Ramos M, Arasa C, Juanes-Marcos JC, Somers MF, Martínez AE, Díaz C, Olsen RA, Kroes GJ.

Phys Chem Chem Phys. 2012 Mar 7;14(9):3234-47. doi: 10.1039/c2cp23693a. Epub 2012 Jan 31.

PMID:
22294155
38.

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory.

Valdés Á, Brillet J, Grätzel M, Gudmundsdóttir H, Hansen HA, Jónsson H, Klüpfel P, Kroes GJ, Le Formal F, Man IC, Martins RS, Nørskov JK, Rossmeisl J, Sivula K, Vojvodic A, Zäch M.

Phys Chem Chem Phys. 2012 Jan 7;14(1):49-70. doi: 10.1039/c1cp23212f. Epub 2011 Nov 14.

PMID:
22083224
39.

A multifaceted approach to hydrogen storage.

Churchard AJ, Banach E, Borgschulte A, Caputo R, Chen JC, Clary D, Fijalkowski KJ, Geerlings H, Genova RV, Grochala W, Jaroń T, Juanes-Marcos JC, Kasemo B, Kroes GJ, Ljubić I, Naujoks N, Nørskov JK, Olsen RA, Pendolino F, Remhof A, Románszki L, Tekin A, Vegge T, Zäch M, Züttel A.

Phys Chem Chem Phys. 2011 Oct 14;13(38):16955-72. doi: 10.1039/c1cp22312g. Epub 2011 Sep 1.

PMID:
21887432
40.

A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials.

Frankcombe TJ, Kroes GJ.

Phys Chem Chem Phys. 2011 Aug 7;13(29):13410-20. doi: 10.1039/c0cp02702b. Epub 2011 Jun 28.

PMID:
21709922
41.

Molecular dynamics simulations of D2O ice photodesorption.

Arasa C, Andersson S, Cuppen HM, van Dishoeck EF, Kroes GJ.

J Chem Phys. 2011 Apr 28;134(16):164503. doi: 10.1063/1.3582910.

PMID:
21528969
42.

Diffractive and reactive scattering of H2 from Ru(0001): experimental and theoretical study.

Nieto P, Farías D, Miranda R, Luppi M, Baerends EJ, Somers MF, van der Niet MJ, Olsen RA, Kroes GJ.

Phys Chem Chem Phys. 2011 May 14;13(18):8583-97. doi: 10.1039/c0cp02425b. Epub 2011 Apr 12.

PMID:
21487588
43.

Six-dimensional quasiclassical and quantum dynamics of H2 dissociation on the c(2 × 2)-Ti/Al(100) surface.

Chen JC, Juanes-Marcos JC, Woittequand S, Somers MF, Díaz C, Olsen RA, Kroes GJ.

J Chem Phys. 2011 Mar 21;134(11):114708. doi: 10.1063/1.3567397.

PMID:
21428657
44.

Hydrogen dissociation on Cu(111): the influence of lattice motion. Part I.

Bonfanti M, Díaz C, Somers MF, Kroes GJ.

Phys Chem Chem Phys. 2011 Mar 14;13(10):4552-61. doi: 10.1039/c0cp01746a. Epub 2011 Jan 28.

PMID:
21279192
45.

Translation-rotation energy levels of one H2 molecule inside the small, medium and large cages of the structure H clathrate hydrate.

Valdés Á, Kroes GJ.

Phys Chem Chem Phys. 2011 Feb 21;13(7):2935-44. doi: 10.1039/c0cp01804j. Epub 2010 Dec 16.

PMID:
21165482
46.

Apparent failure of the Born-Oppenheimer static surface model for vibrational excitation of molecular hydrogen on copper.

Kroes GJ, Díaz C, Pijper E, Olsen RA, Auerbach DJ.

Proc Natl Acad Sci U S A. 2010 Dec 7;107(49):20881-6. doi: 10.1073/pnas.1001098107. Epub 2010 Nov 15.

47.

Hydrogen dissociation on small aluminum clusters.

Pino I, Kroes GJ, van Hemert MC.

J Chem Phys. 2010 Nov 14;133(18):184304. doi: 10.1063/1.3502493.

PMID:
21073220
48.

Quantum dynamics of dissociative chemisorption of CH(4) on Ni(111): Influence of the bending vibration.

Krishnamohan GP, Olsen RA, Kroes GJ, Gatti F, Woittequand S.

J Chem Phys. 2010 Oct 14;133(14):144308. doi: 10.1063/1.3491031.

PMID:
20950001
49.

Towards an understanding of the vibrational mode specificity for dissociative chemisorption of CH(4) on Ni(111): a 15 dimensional study.

Prasanna KG, Olsen RA, Valdés A, Kroes GJ.

Phys Chem Chem Phys. 2010 Jul 21;12(27):7654-61. doi: 10.1039/b924669j. Epub 2010 Jun 8.

PMID:
20532358
50.

Six-dimensional dynamics study of reactive and non reactive scattering of H(2) from Cu(111) using a chemically accurate potential energy surface.

Díaz C, Olsen RA, Auerbach DJ, Kroes GJ.

Phys Chem Chem Phys. 2010 Jun 28;12(24):6499-519. doi: 10.1039/c001956a. Epub 2010 May 15.

PMID:
20473432

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