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Publications
The group's publications in the last eight years
2012
2012
"Coverage-dependent structural evolution in the interaction of NO2 with Au{111}"
T. Zhang, M. Sacchi, D.A. King and S.M. Driver
J. Phys. Chem. C 116 (2012) 5637
"The interaction of iron pyrite with oxygen, nitrogen and nitrogen oxides: a first-principles study"
M. Sacchi, M. Galbraith and S.J. Jenkins
Phys. Chem. Chem. Phys. (2012), accepted
2011
"Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{110}-(1x2): a first-principles molecular dynamics study"
M. Sacchi, D.J. Wales and S.J. Jenkins
Computational and Theoretical Chemistry (2011), accepted
"Mode-specific chemisorption of CH4 on Pt{110}-(1x2) explored by first principle molecular dynamics"
M. Sacchi, D.J. Wales and S.J. Jenkins
J. Phys. Chem. C 115 (2011) 21832
"Chirality in amino acid overlayers on Cu surfaces"
M.L. Clegg, L. Morales de la Garza, S. Karakatsani, D.A. King and S.M. Driver
Topics in Catalysis 54 (2011) 1429
(invited)
"Dissociative chemisorption of hydrazine on an Fe{211} surface"
H.L. McKay, S.J. Jenkins and D.J. Wales
J. Phys. Chem. C 115 (2011) 17812
"Electronic structure and bonding of an ionic molecular adsorbate: c-C5H5 on Cu{111}"
M. Sacchi, S.J. Jenkins, H. Hedgeland, A.P. Jardine and B.J. Hinch
J. Phys. Chem. C 115 (2011) 16134
"Weak intermolecular interactions in an ionically bound molecular adsorbate: cyclopentadienyl/Cu(111)"
H. Hedgeland, B.A.J. Lechner, F.E. Tuddenham, A.P. Jardine, W. Allison, J. Ellis, M. Sacchi, S.J. Jenkins and B.J. Hinch
Phys. Rev. Lett. 106 (2011) 186101
"Adsorbate modification of the structural, electronic, and magnetic
properties of ferromagnetic fcc {110} surfaces"
D.S.D. Gunn and S.J. Jenkins
Phys. Rev. B 83 (2011) 115403
"Hydrogenation of N over Fe{111}"
P. Iyngaran, D.C. Madden, S.J. Jenkins and D.A. King
Proc. Natl. Acad. Sci. 108 (2011) 925-930
"Theory of gold on ceria"
C. Zhang, A. Michaelides and S.J. Jenkins
Phys. Chem. Chem. Phys. 13 (2011) 22-33
2010
"Influence of the rotational degrees of freedom on the initial sticking probability
of water on Pt{110}-(1 x 2): A molecular dynamics study"
T. Panczyk, V. Fiorin and T.P. Warzocha
J. Chem. Phys. 133 (2010) 034708
"Near-degenerate stereomorphs of the doubly-chiral
hcp-{2131} surface"
S.J. Jenkins
Surf. Sci. 604 (2010) 1688
"Tilted elliptical Dirac cones at a half-metal surface"
S.J. Jenkins
Phys. Rev. B 82 (2010) 020403(R)
"Asymmetric relief of surface stress induced by a chiral adsorbate:
Alaninate adsorption on Cu(110)"
M. Blanco-Rey and G. Jones
Phys. Rev. B 81 (2010) 205428
"Surface stress in d-band metal surfaces"
M. Blanco-Rey and S.J. Jenkins
J. Phys.: Condens. Matter 22 (2010) 135007
"Atomic roughness of an intrinsically chiral surface orientation of an fcc metal: Cu{531}"
M.L. Clegg, S.M. Driver, M. Blanco-Rey and D.A. King
J. Phys. Chem. C 114 (2010) 4114
"Hydrogen on graphene under stress"
H.L. McKay, D.J. Wales, S.J. Jenkins, J.A. Verges and P.L. de Andres
Phys. Rev. B. 81 (2010) 075425
"Positive charge states and possible polymorphism of gold nanoclusters on reduced ceria"
C. Zhang, A. Michaelides, D.A. King and S.J. Jenkins
J. Am. Chem. Soc. 132 (2010) 2175
2009
"Fischer-Tropsch synthesis of liquid fuels: learning lessons from
homogeneous catalysis"
O.R. Inderwildi, D.A. King and S.J. Jenkins
Phys. Chem. Chem. Phys. 11 (2009) 11110
"Mechanisms for H2 reduction on the PdO{101} surface and the
Pd{100}-(√5 x √5)R27o - O surface oxide"
M. Blanco-Rey, D.J. Wales and S.J. Jenkins
J. Phys. Chem. C 113 (2009) 16757
"Theory of NHx +/- H Reactions on Fe{211}"
H. McKay, D.J. Wales and S.J. Jenkins
J. Phys. Chem. C 113 (2009) 15274
"Chemically selective modification of spin polarisation in ultrathin ferromagnetic films"
K.P. Kopper, D. Küpper, R. Reeve, T. Mitrelias, D.S.D. Gunn and S.J. Jenkins
Phys. Rev. B 80 (2009) 052046
"Aromatic adsorption on metals via first-principles density functional theory"
S.J. Jenkins
Proc. R. Soc. A 465 (2009) 2949
(invited)
"Dynamics of water adsorption on Pt{110}-(1x2): A molecular dynamics study"
T. Panczyk, V. Fiorin, R. Blanco-Alemany and D.A. King
J. Chem. Phys. 131 (2009) 064703
"Ozonolysis of diamond"
C.K. Fink and S.J. Jenkins
J. Phys.: Condens. Matter 21 (2009) 264010
"Real-time infrared detection of cyanide flip on silver-alumina NOx removal catalyst"
F. Thibault-Starzyk, E. Seguin, S. Thomas, M. Daturi, H. Arnolds and D.A. King
Science 324 (2009) 1041-1051
"Anchoring sites for gold nanoparticles on ceria: O vacancy versus Ce vacancy"
C. Zhang, A. Michaelides, D.A. King and S.J. Jenkins
J. Phys. Chem. C 113 (2009) 6411
"The surface geometry of Cu{531}"
G. Jones, M.J. Gladys, J. Ottal, S.J. Jenkins and G. Held
Phys. Rev. B 79 (2009) 165420
"Adsorbate influence on the coercive field of ultrathin Co/Cu{110}"
D.S.D. Gunn, D. Küpper, S.J. Jenkins and J.A.C. Bland
Surf. Sci. 603 (2009) L45
"Silicon oxidation by ozone"
C.K. Fink, K. Nakamura, S. Ichimura and S.J. Jenkins
J. Phys.: Condens. Matter 21 (2009) 183001
(invited)
"Surface Thermodynamics: Small Molecule Adsorption Calorimetry on Metal Single Crystals "
Vittorio Fiorin, David Borthwick, and David A. King
in "Model Systems in Catalysis: Single Crystals to Supported Enzyme Mimics", Edited by R. Rioux, Springer (2009)
"Microcalorimetry of O2 and NO on flat and stepped platinum surfaces"
V. Fiorin, D. Borthwick and D.A. King
Surf. Sci. 603 (2009) 1360
"Oxygen vacancy clusters on ceria: Decisive role of cerium f electrons"
C. Zhang, A. Michaelides, D.A. King and S.J. Jenkins
Phys. Rev. B 79 (2009) 075433
"Surface stress of stepped chiral metal surfaces"
M. Blanco-Rey, S.J. Pratt and S.J. Jenkins
Phys. Rev. Lett. 102 (2009) 026102
"Methane dissociation and methyl diffusion on PdO{100}"
M. Blanco-Rey and S.J. Jenkins
J. Chem. Phys. 130 (2009) 014705
2008
" First-principles molecular dynamics of the initial oxidation of Si{001} by ozone"
C.K. Fink and S.J. Jenkins
Phys. Rev. B 78 (2008) 195407
"Structure of gold atoms on stoichiometric and defective ceria surfaces"
C. Zhang, A. Michaelides, D.A. King and S.J. Jenkins
J. Chem. Phys. 129 (2008) 194708
"Insight into the Reduction of Pyruvic Acid to Lactic Acid over Cu{110}:
The Crucial Role of Intramolecular Tunneling in Direct Hydrogenation"
G. Jones and S.J. Jenkins
JACS 130 (2008) 14483-14492
"In-silico investigations in heterogeneous catalysis--combustion and synthesis of small alkanes"
O.R. Inderwildi and S.J. Jenkins
Chem. Soc. Rev. 37 (2008) 2274 - 2309
"Benzene and its dissociation products on Ir{100}"
S. Yamagishi, S.J. Jenkins and D.A. King
J. Phys. Chem. C 112 (2008) 14417-14427
"Radical-mediated adsorption: Ozone oxidation of passivated silicon"
C.K. Fink and S.J. Jenkins
Surf. Sci. 602 (2008) L100-L103
"Interface effects in spin-polarized metal/insulator layered structures"
J.P. Velev, P.A. Dowben, E.Y. Tsymbal, S.J. Jenkins and A.N. Caruso
Surf. Sci. Rep. 63 (2008) 400-425
"Adsorption dynamics of water on Pt{110}-(1x2)"
F.R. Laffir, Fiorin V and D.A. King
J. Chem. Phys. 128 (2008) 114717
"Inducing non-adiabatic effects through coadsorption: CO+NO on iridium"
H. Arnolds, D.A. King and I.M. Lane
Chem. Phys. 350 (2008) 94-103
"Fischer-tropsch mechanism revisited: Alternative pathways for the
production of higher hydrocarbons from synthesis gas"
O.R. Inderwildi, S.J. Jenkins and D.A. King
J. Phys. Chem. C 112 (2008) 1305-1307
"Dynamic interplay between diffusion and reaction: Nitrogen
recombination on Rh{211} in car exhaust catalysis"
O.R. Inderwildi, S.J. Jenkins and D.A. King
JACS 130 (2008) 2213-2220
"Mechanistic studies of hydrocarbon combustion and synthesis on noble
metals"
O.R. Inderwildi, S.J. Jenkins and D.A. King
Angew. Chem. (Int. Ed.) 47 (2008) 5253-5255
"Oxidation of hydrocarbons at surface defects: Unprecedented
confirmation of the oxomethylidyne pathway on a stepped Rh surface"
T. Bhattacharjee, O.R. Inderwildi, S.J. Jenkins, U. Riedel and J. Warnatz
J. Phys. Chem. C 112 (2008) 8751-8753
"Facile dissociation of CO on Fe{211}: Evidence from microcalorimetry
and first-principles theory"
D. Borthwick, V. Fiorin, S.J. Jenkins and D.A. King
Surf. Sci. 602 (2008) 2325-2332
"Synergetic effects of the Cu/Pt{110} surface alloy: Enhanced reactivity
of water and carbon monoxide"
M.J. Gladys, O.R. Inderwildi, S. Karakatsani, V. Fiorin and G. Held
J. Phys. Chem. C 112 (2008) 6422-6429
2007
"The determination of an inhomogeneous linewidth for a strongly coupled
adsorbate system"
I.M. Lane, D.A. King and H. Arnolds
J. Chem. Phys. 126 (2007) 024707
"Lifting of Ir{100} reconstruction by CO adsorption: An ab initio study"
P. Ghosh, S. Narasimhan, S.J. Jenkins and D.A. King
J. Chem. Phys. 126 (2007) 244701
"Methanethiolate structural phases on Cu{111} observed using a novel
fibre-optic low-energy electron diffraction instrument"
S.M. Driver and D.A. King
Surf. Sci. 601 (2007) 510-517
"Massively cooperative adsorbate-induced surface restructuring and
nanocluster formation"
S.M. Driver, T.F. Zhang and D.A. King
Angew. Chem. (Int. Ed.) 46 (2007) 700-703
"An unexpected pathway for the catalytic oxidation of methylidyne on
Rh{111} as a route to syngas"
O.R. Inderwildi, S.J. Jenkins and D.A. King
JACS 129 (2007) 1751-1759
"When adding an unreactive metal enhances catalytic activity: NOx
decomposition over silver-rhodium bimetallic surfaces"
O.R. Inderwildi, S.J. Jenkins and D.A. King
Surf. Sci. 601 (2007) L103-L108
"Ethane dissociation on Pt{110}-(1 x 2): New low-energy pathways"
F.R. Laffir, J.J.W. Harris, V. Fiorin and D.A. King
Chem. Phys. Lett. 439 (2007) 342-347
"Phase mixing and phase separation accompanying the catalytic oxidation
of CO on Ir{100}"
T.J. Lerotholi, G. Held and D.A. King
Surf. Sci. 601 (2007) 1285-1295
"Pattern formation during the oxidation of CO on Pt{100}: A mesoscopic
model"
R.B. Hoyle, A.T. Anghel, M.R.E. Proctor and D.A. King
Phys. Rev. Lett. 98 (2007) 226102
"Theory of C2Hx species on Pt{110} (1x2): Reaction pathways for
dehydrogenation"
A.T. Anghel, D.J. Wales, S.J. Jenkins and D.A. King
J. Chem. Phys. 126 (2007) 044710
"Ultrafast vibrational dynamics of NO and CO adsorbed on an iridium
surface"
I.M. Lane, Z.-P. Liu, D.A. King and H. Arnolds
J. Phys. Chem. C 111 (2007) 14198-14206
"Theoretical study of pattern formation during the catalytic oxidation
of CO on Pt{100} at low pressures"
A.T. Anghel, R.B. Hoyle, I.M. Irurzun, M.R.E. Proctor and D.A. King
J. Chem. Phys. 127 (2007) 164711
"Surface states and surface stability in half-metallic systems: the
cases of zinc-blende-structure MnSb {111}A, {111}B and {001}"
S. Mollet and S.J. Jenkins
J. Phys.: Condens. Matter 19 (2007) 315214
"Beyond the surface atlas: A roadmap and gazetteer for surface symmetry
and structure"
S.J. Jenkins and S.J. Pratt
Surf. Sci. Rep. 62 (2007) 373-429
"Enantiospecific adsorption of alanine on the chiral Cu{531} surface"
M.J. Gladys, A.V. Stevens, N.R. Scott, G. Jones, D.Batchelor and G. Held
J. Phys. Chem. C 111 (2007) 8331-8336
2006
"Theory of C2Hx species on Pt{110}(1 x 2): Structure, stability, and thermal chemistry"
A.T. Anghel, S.J. Jenkins, D.J. Wales and D.A. King
J. Phys. Chem. B 110 (2006) 4147-4156
"Comment on: New electron states that float on semiconductor and metal
surfaces [Surf. Sci. 585 (2005) L177]"
S.J. Jenkins
Surf. Sci. 600 (2006) 1415-1416
"Dissociative adsorption and adsorbate-induced reconstruction on Fe{211}"
S.J. Jenkins
Surf. Sci. 600 (2006) 1431-1438
"The local adsorption geometry and electronic structure of alanine on Cu{110}"
G. Jones, L.B. Jones, F Thibault-Starzyk, E.A. Seddon, R. Raval, S.J. Jenkins and G. Held
Surf. Sci. 600 (2006) 1924-1935
"Hydrogen bonds at metal surfaces: Universal scaling and quantification
of substrate effects"
G. Jones, S.J. Jenkins and D.A. King
Surf. Sci. 600 (2006) L224-L228
"Ridge-bridge adsorption of molecular oxygen on Pt{110}(1 x 2) from
first principles"
M.A. Petersen, S.J. Jenkins and D.A. King
J. Phys. Chem. B 110 (2006) 11962-11970
"Real-time observation of nonadiabatic surface dynamics: The first
picosecond in the dissociation of NO on iridium"
I.M. Lane, D.A. King, Z.-P. Liu and H Arnolds
Phys. Rev. Lett. 97 (2006) 186105
"The adsorption geometry of sulphur on Ir{100}: A quantitative LEED study"
T.J. Lerotholi, G. Held and D.A. King
Surf. Sci. 600 (2006) 880-889
2005
"A molecular T-matrix approach to calculating Low-Energy Electron Diffraction intensities for ordered molecular adsorbates"
M. Blanco-Rey, P.L. de Andres, G. Held and D.A. King
Surf. Sci. 579 (2005) 89-99
"Surface products and coverage dependence of dissociative ethane
adsorption on Pt{110}-(1 x 2)"
J.J.W. Harris, V. Fiorin, C.T. Campbell and D.A. King
J. Phys. Chem. B 109 (2005) 4069-4075
"Origin and Activity of Oxidised Gold in Water-gas-shift Catalysis"
Z-P Liu, S.J. Jenkins and D.A. King
Phys. Rev. Lett. 94 (2005) 196102
"Effect of Oxygen Adsorption on the Chiral Pt{531} Surface"
G. Held, L.B. Jones, E.A. Seddon and D. A. King
J.Phys. Chem. B 1089 (2005) 6159 - 6163
"The Symmetry and Structure of Crystalline Surfaces"
S. Pratt, S.J. Jenkins and D.A. King
Surf. Sci. Lett. 585 (2005) L159-L165
"Pathways for Dissociative Methane Chemisorption on Pt{110} (1x2)"
A.T. Anghel, D.J. Wales, S.J. Jenkins and D.A. King
Phys. Rev. B 71 (2005) 113410
"Model Car-exhaust Catalyst Studied by TPD and TP-RAIRS: Surface Reactions of NO on Clean and O-covered Ir{100}"
S. Khatua, G. Held and D.A. King
Surf. Sci. 586 (2005) 1-14
"NO Restructuring of Surface Ir and Bond Formation to Preadsorbed O on Ir{100} at 95K"
S. Khatua, Z-P Liu and D. A. King
Surf. Sci. 584 (2005) 214-224
"Energy-dependent Cancellation of Diffraction Spots Due to Surface Roughening"
S. R. Puisto, G. Held, and D. A. King
Phys Rev. Lett. 95 (2005) 036102
"Catalyst-induced Changes in a Substituted Aromatic: a Combined Approach via Experiment and Theory"
Y. P. Tan, S. Khatua, S. J. Jenkins, J-Q. Yu, J. B. Spencer and D. A. King
Surf. Sci. 589 (2005) 173-183
"Hot Band Excitation of CO/Ir{111} Studied by Broadband Sum Frequency Generation"
V. L. Zhang, H. Arnolds and D. A. King
Surf. Sci. (Proceedings of Vibrations at Surfaces VAS-II) 587 (2005) 102-109
"Pathways for Dissociative Ethane Chemisorption on Pt{110} (1x2) Using Density Functional Theory"
A. T. Anghel, D. J. Wales, S. J. Jenkins and D. A. King
Chem. Phys. Lett. 413 (2005) 289-293
"Stabilising CO on Au with NO2: electronegative species as promoters on coinage metals?"
T. Zhang, Z-P Liu, S. M. Driver, S. J. Pratt, S. J. Jenkins and D. A. King
Phys. Rev. Lett. 95 (2005) 266102
"The Structure of the Chiral Pt{531} Surface: A Combined LEED and DFT Study"
S. R. Puisto , G. Held , V. Ranea , S. J. Jenkins , E. E. Mola and D. A. King
J. Phys. Chem. B. 109 (2005) 22456-22462
"The exclusive use of integer-order spots for LEED-IV structure analysis
of adsorption systems: p(2x2)-O on Ni{111}"
W. Braun and G. Held
Surf. Sci. 594 (2005) 203-211
"Water adsorption on O-covered Ru {0001}: Coverage-dependent change from
dissociation to molecular adsorption"
M.J. Gladys, A. Mikkelsen, J.N. Andersen and G. Held
Chem. Phys. Lett. 414 (2005) 311-316
"The structure of the mixed OH+H2O overlayer on Pt{111}"
G. Held, C. Clay, S.D. Barrett, S. Haq and A. Hodgson
J. Chem. Phys. 123 (2005) 064711
"The surface geometry of carbonmonoxide and hydrogen co-adsorbed on
Ni{111}"
W. Braun, H.P. Steinruck and G. Held
Surf. Sci. 574 (2005) 193-204
"The surface geometries of the medium and high coverage carbon monoxide
structures c(2 x 4)-(2CO) and p(√7 x √7-)R19o-(4CO) on
Ni{111}"
W. Braun, H.P. Steinruck and G. Held
Surf. Sci. 575 (2005) 343-357
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Last updated 16/3/2012 by smd37 -at- cam.ac.uk