Department of Chemistry

David A King FRS Publications (2004)


Metal-carbon bond energies for adsorbed hydrocarbons from calorimetric data
Gross H, Campbell CT, King DA
SURF SCI, 2004, 02-Mar, 179-190. DOI: 10.1016/j.susc.2004.08.015


Direct sticking and differential adsorption heats as probes of structural transitions: O2 on the stepped Ni[211] surface.
Karmazyn AD, Fiorin V, King DA
J Am Chem Soc, 2004, 43, 14273-14277. DOI: 10.1021/ja047165i


Direct sticking and differential adsorption heats as probes of structural transitions: O-2 on the stepped Ni{211} surface
Karmazyn AD, Fiorin V, King DA
J AM CHEM SOC, 2004, 43, 14273-14277. DOI: 10.1021/ja0471651


Role of nanostructured dual-oxide supports in enhanced catalytic activity: theory of CO oxidation over Au/IrO2/TiO2.
Liu ZP, Jenkins SJ, King DA
Phys Rev Lett, 2004, 15, 156102-.


Femtosecond pump/probe spectroscopy of CO on Ru{1010} from experimental and theoretical perspectives
Symonds JPR, Arnolds H, King DA
J PHYS CHEM B, 2004, 38, 14311-14315. DOI: 10.1021/jp049679+


Driving forces for self-organized coadsorption: C-6-H-6/2O and C-6-H-6/2CO on Ni{111}
Yamagishi S, Jenkins SJ, King DA
J AM CHEM SOC, 2004, 35, 10962-10971. DOI: 10.1021/ja048589y


Car exhaust catalysis from first principles: selective NO reduction under excess O2 conditions on Ir.
Liu ZP, Jenkins SJ, King DA
J Am Chem Soc, 2004, 34, 10746-10756. DOI: 10.1021/ja0481833


Molecular t-matrices for Low-Energy Electron Diffraction (TMOL v1.1)
Blanco-Rey M, de Andres P, Held G, King DA
COMPUT PHYS COMMUN, 2004, 3, 166-178. DOI: 10.1016/j.cpc.2004.05.003


A FORTRAN-90 Low-Energy Electron Diffraction program (LEED90 v1.1)
Blanco-Rey M, de Andres P, Held G, King DA
COMPUT PHYS COMMUN, 2004, 3, 151-165. DOI: 10.1016/j.cpc.2004.05.002


Evidence for a nitrogen-induced reconstruction of Fe {111}
Escott DK, Pratt SJ, King DA
SURF SCI, 2004, 01-Mar, 226-236. DOI: 10.1016/j.susc.2004.06.045


Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO)2 dimer.
Liu ZP, Jenkins SJ, King DA
J Am Chem Soc, 2004, 23, 7336-7340. DOI: 10.1021/ja049126c


"Reply to 'comment on 'Modelling pattern formation in CO+O-2 on Pt{100}"""
Irurzun IM, Hoyle RB, Proctor MRE, King DA
CHEM PHYS LETT, 2004, 01-Mar, 305-306. DOI: 10.1016/j.cplett.2004.03.122


Theory of methane dehydrogenation on Pt{110}(1x2). Part II: Microscopic reaction pathways for CHx ->CHx-1(x=1-3)
Petersen MA, Jenkins SJ, King DA
J PHYS CHEM B, 2004, 19, 5920-5929. DOI: 10.1021/jp037881r


Theory of methane dehydrogenation on Pt{110}(1x2). Part 1: Chemisorption of CHx (x=0-3)
Petersen MA, Jenkins SJ, King DA
J PHYS CHEM B, 2004, 19, 5909-5919. DOI: 10.1021/jp037880z


Density functional theory study of the interaction of monomeric water with the Ag{111} surface
Ranea VA, Michaelides A, Ramirez R, Verges JA, de Andres PL, King DA
PHYS REV B, 2004-05, 20, -. DOI: 10.1103/PhysRevB.69.205411


Broadband femtosecond sum-frequency spectroscopy of CO on Ru1010 in the frequency and time domains.
Symonds JP, Arnolds H, Zhang VL, Fukutani K, King DA
J Chem Phys, 2004, 15, 7158-7164. DOI: 10.1063/1.1669377


Water dimer diffusion on Pd{111} assisted by an H-bond donor-acceptor tunneling exchange
Ranea VA, Michaelides A, Ramirez R, de Andres PL, Verges JA, King DA
PHYS REV LETT, 2004, 13, -. DOI: 10.1103/PhysRevLett.92.136104


Insight into H2O-ice adsorption and dissociation on metal surfaces from first-principles simulations
Michaelides A, Alavi A, King DA
PHYS REV B, 2004-03, 11, -. DOI: 10.1103/PhysRevB.69.113404


Acetaldehyde chemistry on Ag{111}-(4x4)-Ag1.83O between 77 and 200 K studied by STM
Webb MJ, Driver SM, King DA
J PHYS CHEM B, 2004, 6, 1955-1961. DOI: 10.1021/jp036710j


Surface infra-red emission during alkaki-metal incorporation at an oxide surface
Hou YC, Jenkins SJ, King DA
SURF SCI, 2004, 01-Mar, L27-L32. DOI: 10.1016/j.susc.2003.11.043


First-principles study of H2O diffusion on a metal surface: H2O on Al{100}
Michaelides A, Ranea VA, de Andres PL, King DA
PHYS REV B, 2004-02, 7, -. DOI: 10.1103/PhysRevB.69.075409


Extended mean field approach to analyzing pattern formation in surface chemical reactions
Mola EE, King DA, Irurzun IM, Rafti M, Vicente JL
SURF REV LETT, 2004-02, 1, 57-70.


Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO)2 dimer
Liu Z-P, Jenkins SJ, King DA
Journal of the American Chemical Society, 2004, 23, 7336-7340.


Role of nanostructured dual-oxide supports in enhanced catalytic activity: Theory of CO oxidation over Au/IrO2/TiO2
Liu Z-P, Jenkins SJ, King DA
Physical Review Letters, 2004, 15, 156102-1-156102-4.


Car exhaust catalysis from first principles: Selective NO reduction under excess O2 conditions on Ir
Liu Z-P, Jenkins SJ, King DA
Journal of the American Chemical Society, 2004, 34, 10746-10756.