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Items: 1 to 20 of 180

1.

Quantum instanton evaluations of surface diffusion, interior migration, and surface-subsurface transport for H/Ni.

Wang W, Zhao Y.

J Chem Phys. 2010 Feb 14;132(6):064502. doi: 10.1063/1.3317475.

PMID:
20151746
2.

Path integral evaluation of H diffusion on Ni(100) surface based on the quantum instanton approximation.

Wang W, Zhao Y.

J Chem Phys. 2009 Mar 21;130(11):114708. doi: 10.1063/1.3097132.

PMID:
19317556
3.
4.

A DFT comparative study of carbon adsorption and diffusion on the surface and subsurface of Ni and Ni3Pd alloy.

Cinquini F, Delbecq F, Sautet P.

Phys Chem Chem Phys. 2009 Dec 28;11(48):11546-56. doi: 10.1039/b914418h. Epub 2009 Nov 3.

PMID:
20024427
7.

Reaction of hydrogen with Ag(111): binding states, minimum energy paths, and kinetics.

Montoya A, Schlunke A, Haynes BS.

J Phys Chem B. 2006 Aug 31;110(34):17145-54.

PMID:
16928010
8.

Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: a density-functional theory study.

Li Y, Zhang P, Sun B, Yang Y, Wei Y.

J Chem Phys. 2009 Jul 21;131(3):034706. doi: 10.1063/1.3182851.

PMID:
19624220
9.
10.
11.

Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation.

Buchowiecki M, Vanícek J.

J Chem Phys. 2010 May 21;132(19):194106. doi: 10.1063/1.3425617.

PMID:
20499950
12.

The direct and precursor mediated dissociation rates of H2 on a Ni(111) surface.

Wang W, Zhao Y.

Phys Chem Chem Phys. 2015 Feb 28;17(8):5901-12. doi: 10.1039/c4cp05624h.

PMID:
25630487
13.

Rapidly converging lattice sums for nonelectrostatic interactions.

Ko GH, Fink WH.

J Comput Chem. 2002 Mar;23(4):477-83.

PMID:
11908084
14.

Quantum-instanton evaluation of the kinetic isotope effects.

Vanícek J, Miller WH, Castillo JF, Aoiz FJ.

J Chem Phys. 2005 Aug 1;123(5):054108.

PMID:
16108632
15.

Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces.

Pozzo M, Alfè D, Amieiro A, French S, Pratt A.

J Chem Phys. 2008 Mar 7;128(9):094703. doi: 10.1063/1.2835541.

PMID:
18331106
16.

Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes.

Wang Q, Hammes-Schiffer S.

J Chem Phys. 2006 Nov 14;125(18):184102.

PMID:
17115733
17.

Dissociation rates of H2 on a Ni(100) surface: the role of the physisorbed state.

Wang W, Zhao Y.

Phys Chem Chem Phys. 2014 Jul 14;16(26):13318-28. doi: 10.1039/c4cp01705f.

PMID:
24869635
18.

Hydrogen adsorption on nickel (100) single-crystal face. A Monte Carlo study of the equilibrium and kinetics.

Panczyk T, Szabelski P, Rudzinski W.

J Phys Chem B. 2005 Jun 2;109(21):10986-94.

PMID:
16852339
19.

Methane dissociation on Ni(111) and Pt(111): energetic and dynamical studies.

Nave S, Jackson B.

J Chem Phys. 2009 Feb 7;130(5):054701. doi: 10.1063/1.3065800.

PMID:
19206983
20.

Hot-atom versus Eley-Rideal dynamics in hydrogen recombination on Ni(100). I. The single-adsorbate case.

Martinazzo R, Assoni S, Marinoni G, Tantardini GF.

J Chem Phys. 2004 May 8;120(18):8761-71.

PMID:
15267808
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