Bjørk Hammer - Recent papers¶

Numbered list of publications. All but four publications were peer reviewed.

Aarhus University, 2000-

209 :

Water Dissociation and Hydroxyl Ordering on Anatase TiO2(001)-(1×4) 
Igor Beinik, Albert Bruix, Zheshen Li, Kræn C. Adamsen, Stig Koust, Bjørk Hammer, Stefan Wendt, and Jeppe V. Lauritsen
PHYSICAL REVIEW LETTERS 121, 206003 (2018).
DOI: 10.1103/PhysRevLett.121.206003

208 :

An extended chiral surface coordination network based on Ag7-clusters 
Katrine L. Svane, Mahdi S. Baviloliaei, Bjørk Hammer, and Lars Diekhöner
THE JOURNAL OF CHEMICAL PHYSICS 149, 164710 (2018).
DOI: 10.1063/1.5051510

207 :

Machine learning enhanced global optimization by clustering local environments to enable bundled atomic energies 
Søren A. Meldgaard, Esben L. Kolsbjerg, and Bjørk Hammer
THE JOURNAL OF CHEMICAL PHYSICS 149, 134104 (2018).
DOI: 10.1063/1.5048290

206 :

Atomic Energies from a Convolutional Neural Network 
Xin Chen, Mathias S. Jørgensen, Jun Li, and Bjørk Hammer
J. Chem. Theory Comput. 14, 3933−3942 (2018).
DOI: 10.1021/acs.jctc.8b00149

205 :

Accelerating atomic structure search with cluster regularization
K. H. Sørensen, M. S. Jørgensen, A. Bruix, and B. Hammer
THE JOURNAL OF CHEMICAL PHYSICS 148, 241734 (2018).
DOI: 10.1063/1.5023671

204 :

Visualizing hydrogen-induced reshaping and edge activation in MoS2 and Co-promoted MoS2 catalyst clusters
Signe S. Grønborg, Norberto Salazar, Albert Bruix, Jonathan Rodríguez-Fernandéz, Sean D. Thomsen, Bjørk Hammer & Jeppe V. Lauritsen
NATURE COMMUNICATIONS 9, 2211 (2018).
DOI: 10.1038/s41467-018-04615-9

203 :

Neural-network-enhanced evolutionary algorithm applied to supported metal nanoparticles
E. L. Kolsbjerg, A. A. Peterson, and B. Hammer
PHYSICAL REVIEW B 97, 195424 (2018)
DOI: 10.1103/PhysRevB.97.195424

202 :

Tight-Binding Approximation-Enhanced Global Optimization
Maxime Van den Bossche, Henrik Grönbeck and Bjørk Hammer
J. Chem. Theory Comput. 14, 2797−2807 (2018)
DOI: 10.1021/acs.jctc.8b00039

201 :

NH3 adsorption on anatase-TiO2(101)
Stig Koust, Kræn C. Adamsen, Esben Leonhard Kolsbjerg, Zheshen Li, Bjørk Hammer, Stefan Wendt, and Jeppe V. Lauritsen
THE JOURNAL OF CHEMICAL PHYSICS 148, 124704 (2018).
DOI: 10.1063/1.5021407

200 :

Rotation and diffusion of naphthalene on Pt(111)
E. L. Kolsbjerg, G. Goubert, P. H. McBreen, and B. Hammer
THE JOURNAL OF CHEMICAL PHYSICS 148, 124703 (2018).
DOI: 10.1063/1.5017581

199 :

Exploration versus Exploitation in Global Atomistic Structure Optimization
Mathias S. Jørgensen, Uffe F. Larsen, Karsten W. Jacobsen, and Bjørk Hammer
J. Phys. Chem. A 122, 1504−1509 (2018).
DOI: 10.1021/acs.jpca.8b00160

198 :

On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization
T. L. Jacobsen, M. S. Jørgensen, and B. Hammer
PHYSICAL REVIEW LETTERS 120, 026102 (2018).
DOI: 10.1103/PhysRevLett.120.026102

197 :

Exciting H2 Molecules for Graphene Functionalization
Line Kyhl, Régis Bisson, Richard Balog, Michael N.Groves, Esben Leonhard Kolsbjerg, Andrew Martin Cassidy, Jakob Holm Jørgensen, Susanne Halkjær, Jill A. Miwa, Antonija Grubisic, Cabo, Thierry Angot, Philip Hofmann, Mohammad Alif Arman, Samuli Urpelainen, Paolo Lacovig, Luca Bignardi, Hendrik Bluhm, Jan Knudsen, Bjørk Hammer, and Liv Hornekaer
ACS Nano 12, 513−520 (2018).
DOI: 10.1021/acsnano.7b07079

196 :
DOI: 10.1103/PhysRevB.96.235440

195 :
DOI: 10.1021/acs.langmuir.7b02207

194 :
DOI: 10.1103/PhysRevLett.119.096102

193 :
DOI: 10.1021/acsnano.7b03484

192 :
DOI: 10.1088/1361-648X/aa680e

191 :
DOI: 10.1002/cctc.201700081

190 :
DOI: 10.1021/acs.accounts.6b00516

189 :

Monitoring interconversion between stereochemical states in single chirality-transfer complexes on a platinum surface
Guillaume Goubert, Yi Dong, Michael N. Groves, J.-C. Lemay, Bjørk Hammer and Peter H. McBreen
NATURE CHEMISTRY 9, 531 (2017).
DOI: 10.1038/nchem.2753

188 :

Combining Evolutionary Algorithms with Clustering toward Rational Global Structure Optimization at the Atomic Scale
Mathias S. Jørgensen, Michael N. Groves, and Bjørk Hammer
J. Chem. Theory Comput. 13, 1486−1493 (2017).
DOI: 10.1021/acs.jctc.6b01119

187 :

Selection of conformational states in surface self-assembly for a molecule with eight possible pairs of surface enantiomers 
A. Nuermaimaiti,   V. S-Falk,   J. L. Cramer,   K. L. Svane,   B. Hammer,   K. V. Gothelf and   T. R. Linderoth
Chem. Commun. 52, 14023 (2016).
DOI:  10.1039/C6CC06876F

186 :

Symmetry-Driven Band Gap Engineering in Hydrogen Functionalized Graphene 
Jørgensen, Jakob Holm; Čabo, Antonija Grubišić; Balog, Richard; Kyhl, Line; Groves, Michael N; Cassidy, Andrew Martin; Bruix, Albert; Bianchi, Marco; Dendzik, Maciej; Arman, Mohammad Alif;
ACS nano 10 , 10798–10807 (2016).
DOI: 10.1021/acsnano.6b04671

185 :

The influence of coronene super-hydrogenation on the coronene-graphite interaction 
AW Skov, M Andersen, JD Thrower, B Jørgensen, B Hammer, L Hornekær
J. Chem. Phys. 145, 174708 (2016).
DOI:  10.1063/1.4966259

184 :

An automated nudged elastic band method 
EL Kolsbjerg, MN Groves, B Hammer
J. Chem. Phys. 145, 094107 (2016). DOI:
10.1063/1.4961868

183 :

Crystalline and electronic structure of single-layer TaS2
CE Sanders, M Dendzik, AS Ngankeu, A Eich, A Bruix, M Bianchi, J A. Miwa, B Hammer, A A. Khajetoorians, and P Hofmann
Phys. Rev. B 94, 081404(R) (2016). DOI:
10.1103/PhysRevB.94.081404

182 :

Reduction of CO2 with Water on Pt-Loaded Rutile TiO2 (110) Modeled with Density Functional Theory
N Umezawa, HH Kristoffersen, LB Vilhelmsen, B Hammer
J. Phys. Chem. C 120, 9160-9164 (2016). DOI:
10.1021/acs.jpcc.5b11625

181 :

Pyridine adsorption and diffusion on Pt (111) investigated with density functional theory
EL Kolsbjerg, MN Groves, B Hammer
J. Chem. Phys. 144, 164112 (2016). DOI:
10.1063/1.4947225

180 :

Band-gap engineering by Bi intercalation of graphene on Ir (111)
J Warmuth, A Bruix, M Michiardi, T Hänke, M Bianchi, J Wiebe, R Wiesendanger, B Hammer, P Hofmann, and A. A. Khajetoorians
Phys. Rev. B 93, 165437 (2016). DOI:
10.1103/PhysRevB.93.165437

179 :

Single-layer MoS2 on Au(111): Band gap renormalization and
substrate interaction
A. Bruix, J. A. Miwa, N. Hauptmann, D. Wegner, S. Ulstrup, S. S.
Grønborg, C. E. Sanders, M. Dendzik, A. G. Cabo, M. Bianchi, J. V.
Lauritsen, A. A. Khajetoorians, B. Hammer, and P. Hofmann,
Phys. Rev. B 93, 165422 (2016). DOI:
10.1103/PhysRevB.93.165422

178 :

Structure and role of metal clusters in a metal-organic coordination
network
K.L. Svane, T.R. Linderoth, and B. Hammer,
J. Chem. Phys. 144, 084708 (2016). DOI:
10.1063/1.4942665

177 :

Effects of particle size and edge structure on the electronic
structure, spectroscopic features, and chemical properties of
Au(111)-supported MoS2 nanoparticles
A. Bruix, J. V. Lauritsen, and B. Hammer,
Faraday Discussions 188, 323-343 (2016). DOI:
10.1039/C5FD00203F

176 :

Unravelling site-specific photo-reactions of ethanol on rutile
TiO2(110)
J. Ø. Hansen, R. Bebensee, U. Martinez, S. Porsgaard, E. Lira, Y. Wei,
L. Lammich, H. Idriss, F. Besenbacher, B. Hammer, and S. Wendt,
Scientific Reports 6, 21990 (2016). DOI:
10.1038/srep21990

175 :

A comparative study of diastereomeric complexes formed by a prochiral
substrate and three structurally analogous chiral molecules on Pt(111)
J.-C. Lemay, Y. Dong, M. N. Groves, V. Demers-Carpentier, G. Goubert,
R. Lafleur-Lambert, J. Boukouvalas, B. Hammer, and P. H. McBreen,
Surf. Sci. 646, 13-18 (2016). DOI:
10.1016/j.susc.2015.11.018

174 :

Growth and electronic structure of epitaxial single-layer WS2
on Au(111)
M. Dendzik, M. Michiardi, C. Sanders, M. Bianchi, J. A. Miwa, S. S.
Grønborg, J. V. Lauritsen, A. Bruix, B. Hammer, and P. Hofmann,
Phys. Rev. B 92, 245442 (2015). DOI:
10.1103/PhysRevB.92.245442

173 :

In situ detection of active edge sites in single-layer MoS2
catalysts
A. Bruix, H. G. Füchtbauer, A. K. Tuxen, A. S. Walton, M. Andersen, S.
Porsgaard, F. Besenbacher, B. Hammer, and J. V. Lauritsen,
ACS Nano 9, 9322-9330 (2015). DOI:
10.1021/acsnano.5b03199

172 :

Isolating a reaction intermediate in the hydrogenation of
2,2,2,-trifluoroacetophenone on Pt(111)
G. Goubert, M. N. Groves, Y. Dong, J.-C. Lemay, P. H. McBreen, and B.
Hammer,
J. Phys. Chem. C 119, 7319-7326 (2015). DOI:
10.1021/acs.jpcc.5b00734

171 :

Selection of conformational states in self-assembled surface
structures formed from an oligo(naphthylene-ethylene) 3-bit binary
switch
Y. Ning, J. R. Cramer, A. Nuermaimaiti, K. Svane, M. Yu, E. Lægsgaard,
F. Besenbacher, Q.-K. Xue, X. Ma, B. Hammer, K. V. Gothelf, and T. R.
Linderoth,
J. Chem. Phys. 142, 101922 (2015). DOI:
10.1063/1.4908062

170 :

Single-chiral-catalytic-surface-sites: STM and DFT study of
stereodirecting complexes formed between (R)-1-(1-naphthyl) ethylamine
and ketopantolactone on Pt(111).
K. Svane, Y. Dong, M. N. Groves, V. Demers-Carpentier, J.-C. Lemay, M.
Ouellet, B. Hammer, and P. H. McBreen,
Catalysis Science & Technology 5, 743-753 (2015). DOI:
10.1039/C4CY01044B

169 :

Hydrogen bond rotations as a uniform structural tool for analyzing
protein architecture
R. C. Penner, E. S. Andersen, J. L. Jensen, A. K. Kantcheva, M.
Bublitz, P. Nissen, A. M. Rasmussen, K. L. Svane, B. Hammer, R.
Rezazadegan, N. C. Nielsen, J. T. Nielsen, and J. E. Andersen,
Nature Communications 5, 5803 (2014). DOI:
10.1038/ncomms6803

168 :

Nucleation and growth of Pt nanoparticles on reduced and oxidized
rutile TiO2(110)
F. Rieboldt, L. B. Vilhelmsen, S. Koust, J. V. Lauritsen, S. Helveg,
L. Lammich, F. Besenbacher, B. Hammer, and S. Wendt,
J. Chem. Phys. 141, 214702 (2014). DOI:
10.1063/1.4902249

167 :

Thermodynamic aspects of dehydrogenation reactions on noble metal
surfaces
K. L. Svane and B. Hammer,
J. Chem. Phys. 141, 174705 (2014). DOI:
10.1063/1.4900628

166 :

Understanding intercalation structures formed under graphene on
Ir(111).
M. Andersen, L. Hornekær, and B. Hammer,
Phys. Rev. B 90, 155428 (2014). DOI:
10.1103/PhysRevB.90.155428

165 :

A surface coordination network based on copper adatom trimers.
F. Bebensee, K. Svane, C. Bombis, F. Masini, S. Klyatskaya, F.
Besenbacher, M. Ruben, B. Hammer, and T. R. Linderoth,
Angew. Chemie Int. Ed. 53, 12955-12959 (2014). DOI:
10.1002/anie.201406528

164 :

Sequential oxygen and alkali intercalation of epitaxial graphene on
Ir(111): enhanced many-body effects and formation of pn-interfaces.
S. Ulstrup, M. Andersen, M. Bianchi, L. Barreto, B. Hammer, L.
Hornekær and P. Hofmann,
2D Materials 1, 025002 (2014). DOI:
10.1088/2053-1583/1/2/025002

163 :

A genetic algorithm for first principles global structure optimization
of supported nano structures.
L. B. Vilhelmsen and B. Hammer,
J. Chem. Phys. 141, 044711 (2014). DOI:
10.1063/1.4886337

162 :

Identification of the Catalytic Site at the Interface Perimeter of Au
Clusters on Rutile TiO2(110).
L. B. Vilhelmsen and B. Hammer,
ACS Catalysis 4, 1626-1631 (2014). DOI:
10.1021/cs500202f

161 :

Walking-like diffusion of two-footed asymmetric aromatic adsorbates on
Pt(111).
G. Goubert, A. M. H. Rasmussen, Y. Dong, M. N. Groves, P. H. McBreen,
and B. Hammer,
Surf. Sci. 629, 123-131 (2014). DOI:
10.1016/j.susc.2014.03.021

160 :

Structure determination of chemisorbed chirality transfer complexes:
Accelerated STM analysis and exchange-correlation functional
sensitivity.
M. N. Groves, G. Goubert, A. M. H. Rasmussen, Y. Dong, J.-C. Lemay, V.
Demers-Carpentier, P. H. McBreen, and B. Hammer,
Surf. Sci. 629, 48-56 (2014). DOI:
10.1016/j.susc.2014.03.008

159 :

Remote activation of chemical bonds in heterogeneous catalysis.
A. M. H. Rasmussen, M. N. Groves, and B. Hammer,
ACS Catalysis 4, 1182-1188 (2014). DOI:
10.1021/cs400875k

158 :

Modeling methyl chloride photo oxidation by oxygen species on
TiO2(110).
H. H. Kristoffersen, U. Martinez, and B. Hammer,
Topics in Catal. 57, 171 (2014). DOI:
10.1007/s11244-013-0173-4

157 :

A density functional theory study of atomic steps on stoichiometric
rutile TiO2(110).
J. Stausholm-Møller, H. H. Kristoffersen, U. Martinez, and B. Hammer,
J. Chem. Phys. 139, 234704 (2013). DOI:
10.1063/1.4840515

156 :

Breakdown of the graphene coating effect under sequential exposure to
O2 and H2S.
L. Nilsson, M. Andersen, B. Hammer, I. Stensgaard, and L. Hornekær,
J. Phys. Chem. Lett. 4, 3770-3774 (2013). DOI:
10.1021/jz402054e

155 :

Interfacial oxygen under TiO2 supported Au clusters revealed
by a genetic algorithm search.
L. B. Vilhelmsen and B. Hammer,
J. Chem. Phys. 139, 204701 (2013). DOI:
10.1063/1.4829640

154 :

Adsorption and dehydrogenation of tetrahydroxybenzene on Cu(111).
F. Bebensee, K. Svane, C. Bombis, F. Masini, S. Klyatskaya, F.
Besenbacher, M. Ruben, B. Hammer, and T. Linderoth,
Chem. Commun. 49, 9308 (2013). DOI:
10.1039/C3CC45052J

153 :

CO intercalation of graphene on Ir(111) in the millibar regime.
E. Grånäs, M. Andersen, M. A. Arman, T. Gerber, B. Hammer, J. Schnadt,
J. N. Andersen, T. Michely, and J. Knudsen,
J. Phys. Chem. C 117, 16438 (2013). DOI:
10.1021/jp4043045

152 :

Stereodirection of an alpha-ketoester at sub-molecular sites on
chirally modified Pt(111): Heterogeneous asymmetric catalysis.
V. Demers-Carpentier, A. M. H. Rasmussen, G. Goubert, L. Ferrighi, Y.
Dong, J. C. Lemay, F. Masini, Y. Zeng, B. Hammer, and P. H. McBreen,
J. Am. Chem. Soc. 135, 9999 (2013). DOI:
10.1021/ja403955k

151 :

Interaction between coronene and graphite form temperature-programmed
desorption and DFT-vdW calculations: Importance of entropic effects
and insights into graphite interlayer binding.
J. D. Thrower, E. E. Friis, A. L. Skov, L. Nilsson, M. Andersen, L.
Ferrighi, B. Jorgensen, S. Baouche, R. Balog, B. Hammer, and L.
Hornekær,
J. Phys. Chem. C 117, 13520 (2013). DOI:
10.1021/jp404240h

150 :

Controlling hydrogenation of graphene on Ir(111).
R. Balog, M. Andersen, B. Jørgensen, Z. Sljivancanin, B. Hammer, A.
Baraldi, R. Larciprete, P. Hofmann, L. Hornekær, and S. Lizzit,
ACS Nano 7, 3823 (2013). DOI:
10.1021/nn400780x

149 :

Role of steps in the dissociative adsorption of water on rutile
TiO2(110).
H. H. Kristoffersen, J. Ø. Hansen, U. Martinez, Y. Y. Wei, J.
Mathiesen, R. Streber, R. Bechstein, E. Lægsgaard, F. Besenbacher, B.
Hammer, and S. Wendt,
Phys. Rev. Lett. 110, 146101 (2013). DOI:
10.1103/PhysRevLett.110.146101

148 :

Graphene coatings: Probing the limits of the one atom thick protection
layer.
L. Nilsson, M. Andersen, R. Balog, E. Lægsgaard, P. Hofmann, F.
Besenbacher, I. Stensgaard, and L. Hornekær,
ACS Nano 6, 10258 (2012). DOI:
10.1021/nn3040588

147 :

Reduced step edges on rutile TiO2 as competing defect to oxygen
vacancies on the terraces and reactive sites for ethanol dissociation.
U. Martinez, J. Ø. Hansen, E. Lira, H. H. Kristoffersen, P. Huo, R.
Bechstein, E. Lægsgaard, F. Besenbacher, B. Hammer, and S. Wendt,
Phys. Rev. Lett. 109, 155501 (2012). DOI:
10.1103/PhysRevLett.109.155501

146 :

Graphene on metal surfaces and its hydrogen adsorption: A meta-GGA
functional study.
M. Andersen, L. Hornekær, and B. Hammer,
Phys. Rev. B 86, 085405 (2012). DOI:
10.1103/PhysRevB.86.085405

145 :

Packing defects into ordered structures: strands on TiO2.
R. Bechstein, H. H. Kristoffersen, L. B. Vilhelmsen, F. Rieboldt, J.
Stausholm-Møller, S. Wendt, B. Hammer, and F. Besenbacher,
Phys. Rev. Lett. 108, 236103 (2012). DOI:
10.1103/PhysRevLett.108.236103

144 :

Adsorption, mobility, and dimerization of benzaldehyde on Pt(111).
A. M. H. Rasmussen and B. Hammer,
J. Chem. Phys, 136, 174706 (2012). DOI:
10.1063/1.4707952

143 :

Experimental evidence for the formation of highly superhydrogenated
polycyclic aromatic hydrocarbons through H atom addition and their
catalytic role in H2 formation.
J. D. Thrower, B. Jorgensen, E. E. Friis, S. Baouche, V. Mennella, A.
C. Luntz, M. Andersen, B. Hammer, and L. Hornekær,
Astron. Phys. Journal, 752, 3 (2012). DOI:
10.1088/0004-637X/752/1/3

142 :

Study of alkylthiolate self-assembled monolayers on Au(111) using a
semilocal meta-GGA density functional.
L. Ferrighi, Y. Pan, H. Grönbeck, and B. Hammer,
J. Phys. Chem. C, 116, 7374-7379 (2012). DOI:
10.1021/jp210869r

141 :

Systematic study of Au6 to Au12 gold clusters on
MgO(100) F centers using density-functional theory.
L. B. Vilhelmsen and B. Hammer,
Phys. Rev. Lett. 108, 126101 (2012). DOI:
10.1103/PhysRevLett.108.126101

140 :

Ethanol diffusion on rutile TiO2(110) mediated by H
adatoms.
P. Huo, J. Ø. Hansen, U. Martinez, E. Lira, R. Streber, Y. Wei, E.
Lægsgaard, B. Hammer, S. Wendt, and F. Besenbacher,
J. Phys. Chem. Lett. 3, 283 (2012). DOI:
10.1021/jz201616z

139 :

Linear hydrogen adsorbate structures on graphite induced by
self-assembled molecular monolayers.
L. Nilsson, Z. Sljivancanin, R. Balog, W. Xu, T. R. Linderoth, E.
Lægsgaard, I. Stensgaard, B. Hammer, F. Besenbacher, and L. Hornekær,
Carbon 50, 2052 (2012). DOI:
10.1016/j.carbon.2011.12.050

138 :

Preservation of the Pt(100) surface reconstruction after growth of a
continuous layer of graphene.
L. Nilsson, M. Andersen, J. Bjerre, R. Balog, B. Hammer, L. Hornekær,
and I. Stensgaard,
Surf. Sci. 606, 464 (2012). DOI:
10.1016/j.susc.2011.11.007

137 :

Scanning tunneling microscopy measurements of the full cycle of a
heterogeneous asymmetric hydrogenation reaction on chirally modified
Pt(111).
V. Demers-Carpentier, G. Goubert, F. Masini, Y. Dong, A. M. H.
Rasmussen, B. Hammer, and P. H. McBreen,
J. Phys. Chem. Lett. 3, 92 (2012). DOI:
10.1021/jz2013853

136 :

Steps on rutile TiO2(110): Active sites for water and
methanol dissociation.
U. Martinez, L. B. Vilhelmsen, H. H. Kristoffersen, J.
Stausholm-Møller, B. Hammer,
Phys. Rev. B 84, 205434 (2011). DOI:
10.1103/PhysRevB.84.205434

135 :

Direct observation of molecular preorganization for chirality transfer
on a catalyst surface.
V. Demers-Carpentier, G. Goubert, F. Masini, R. Lafleur-Lambert, Y.
Dong, S. Lavoie, G. Mahieu, J. Boukouvalas, H. Gao, A. M. H.
Rasmussen, L. Ferrighi, Y. Pan, B. Hammer, and P. H. McBreen,
Science 334, 776 (2011). DOI:
10.1126/science.1208710

134 :

Direct evidence for ethanol dissociation on rutile
TiO2(110).
J. Ø. Hansen, P. Huo, U. Martinez, E. Lira, Y. Y. Wei, R. Streber, E.
Lægsgaard, B. Hammer, S. Wendt, and F. Besenbacher,
Phys. Rev. Lett. 107, 136102 (2011). DOI:
10.1103/PhysRevLett.107.136102

133 :

Self-consistent meta-generalized gradient approximation study of
adsorption of aromatic molecules on noble metal surfaces.
L. Ferrighi, G.K.H. Madsen, and B. Hammer,
J. Chem. Phys. 135, 084704 (2011). DOI:
10.1063/1.3624529

132 :

Adsorption properties versus oxidation states of rutile
TiO2(110).
U. Martinez and B. Hammer,
J. Chem. Phys. 134, 194703 (2011). DOI:
10.1063/1.3589861

131 :

Structure and stability of small H clusters on graphene.
Z. Sljivancanin, M. Andersen, L. Hornekær, and B. Hammer,
Phys. Rev. B 83, 205426 (2011). DOI:
10.1103/PhysRevB.83.205426

130 :

Pyrene: Hydrogenation, hydrogen evolution, and pi-band model.
J. A. Rasmussen, G. Henkelman, and B. Hammer,
J. Chem. Phys. 134, 164703 (2011). DOI:
10.1063/1.3563632

129 :

Tuning Aryl−CH···O Interactions on Pt(111).
V. Demers-Carpentier, M.-A. Laliberte, Y. Pan, G. Mahieu, S. Lavoie,
G. Goubert, B. Hammer, and P. H. McBreen,
J. Phys Chem C 115, 1355 (2011). DOI:
DOI:10.1021/jp107972u

128 :

Guanine- and Potassium-Based Two-Dimensional Coordination Network
Self-Assembled on Au(111).
W. Xu, J.G. Wang, M. Yu, E. Lægsgaard, I. Stensgaard, T.R. Linderoth,
B. Hammer, C. Wang, and F. Besenbacher,
J. Am. Chem. Soc. 132, 15927 (2010). DOI:
10.1021/ja1078909

127 :

DFT+U study of defect in bulk rutile TiO2.
J. Stausholm-Møller, H. H. Kristoffersen, B. Hinnemann, G. K. H.
Madsen, and B. Hammer,
J. Chem. Phys. 133, 144708 (2010). DOI:
10.1063/1.3492449

126 :

Dissociative and molecular oxygen chemisorption channels on reduced
rutile TiO2(110): An STM and TPD study.
E. Lira, J. Ø. Hansen, P. Huo, R. Bechstein, P. Galliker, E.
Lægsgaard, B. Hammer, S. Wendt, and F. Besenbacher,
Surf. Sci. 604, 1945 (2010). DOI:
10.1016/j.susc.2010.08.004

125 :

Comment on “Oxygen Vacancy Origin of the Surface Band-Gap State of
TiO2(110).”
S. Wendt, R. Bechstein, S. Porsgaard, E. Lira, J. Ø. Hansen, P. Huo,
Z. Li, B. Hammer, and F. Besenbacher,
Phys. Rev. Lett. 104, 259703 (2010). DOI:
10.1103/PhysRevLett.104.259703

124 :

Electronic structure calculations with GPAW: a real-space
implementation of the projector augmented-wave method.
J. Enkovaara, C. Rostgaard, J.J. Mortensen et al.,
J. Phys.: Condens. Matter 22, 253202 (2010). DOI:
10.1088/0953-8984/22/25/253202

123 :

Enhanced bonding of silver nanoparticles on oxidized
TiO2(110).
J. Ø. Hansen, E. Lira, P. Galliker, J.G. Wang, P.T. Sprunger, Z. Li,
E. Lægsgaard, S. Wendt, B. Hammer, and F. Besenbacher,
J. Phys. Chem. C, 114, 16964 (2010). DOI:
10.1021/jp101714r

122 :

Alkane dimers interaction: A semi-local MGGA functional study.
L. Ferrighi, G.K.H. Madsen, and B. Hammer,
Chem. Phys. Lett. 492, 183-186 (2010). DOI:
10.1016/j.cplett.2010.04.034

121 :

CO oxidation on fully oxygen covered Ru(0001): Role of step edges.
Z. Sljivancanin and B. Hammer,
Phys. Rev. B (Rapid Comm) 81 121413 (2010). DOI:
10.1103/PhysRevB.81.121413

120 :

Bandgap opening in graphene induced by patterned hydrogen adsorption.
R. Balog, B. Jorgensen, L. Nilsson, M. Andersen, E. Rienks, M.
Bianchi, M. Fanetti, E. Lægsgaard, A. Baraldi, S. Lizzit, Z.
Sljivancanin, F. Besenbacher, B. Hammer, T. G. Pedersen, P. Hofmann,
and L. Hornekær,
Nature Materials 9 315 (2010). DOI:
10.1038/NMAT2710

119 :

Reply to comment on “Imaging of the hydrogen subsurface sites in
rutile TiO”2.
G. H. Enevoldsen, H. P. Pinto, A. S. Foster, M. C. R. Jensen, W. A.
Hofer, B. Hammer, and F. Besenbacher,
Phys. Rev. Lett. (Reply) 104 119604 (2010). DOI:
10.1103/PhysRevLett.104.119604

118 :

Water adsorption on TiO2.
B. Hammer, S. Wendt, and F. Besenbacher,
Top. Catal. 53, 423 (2010). DOI:
10.1007/s11244-010-9454-3

117 :

Treatment of layered structures using a semilocal meta-GGA density
functional.
G. K. H. Madsen, L. Ferrighi, and B. Hammer,
J. Phys. Chem. Lett. 1 515 (2010). DOI:
10.1021/jz9002422

116 :

2D-3D transition for cationic and anionic gold clusters: A kinetic
energy density functional study.
L. Ferrighi, B. Hammer, and G. K. H. Madsen,
J. Am. Chem. Soc. 131 10605 (2009). DOI:
10.1021/ja903069x

115 :

Extended atomic hydrogen dimer configurations on the graphite(0001)
surface.
Z. Sljivancanin, E. Rauls, L. Hornekær, W. Xu, F. Besenbacher, and B.
Hammer,
J. Chem. Phys. 131 084706 (2009). DOI:
10.1063/1.3187941

114 :

Formation and diffusion of water dimers on rutile
TiO2(110).
J. Matthiesen, J. Ø. Hansen, S. Wendt, E. Lira, R. Schaub, E.
Lægsgaard, F. Besenbacher, and B. Hammer,
Phys. Rev. Lett. 102 226101 (2009). DOI:
10.1103/PhysRevLett.102.226101

113 :

Imaging of the Hydrogen Subsurface Site in Rutile TiO2.
G. H. Enevoldsen, H. P. Pinto, A. S. Foster, M. C. R. Jensen, W. A.
Hofer, B. Hammer, J. V. Lauritsen, and F. Besenbacher,
Phys. Rev. Lett. 102 136103 (2009). DOI:
10.1103/PhysRevLett.102.136103

112 :

Observation of All the Intermediate Steps of a Chemical Reaction on an
Oxide Surface by Scanning Tunneling Microscopy.
J. Matthiesen, S. Wendt, J. Ø. Hansen, G. K. H. Madsen, E. Lira, P.
Galliker, E. K. Vestergaard, R. Schaub, E. Lægsgaard, B. Hammer, and
F. Besenbacher,
ACS Nano, 3, 517 (2009). DOI:
10.1021/nn8008245

111 :

Effect of subsurface Ti-interstitials on the bonding of small gold
clusters on rutile-TiO2(110).
G. K. H. Madsen and B. Hammer,
J. Chem. Phys. 130, 044704 (2009). DOI:
10.1063/1.3055419

110 :

Structure and catalytic reactivity of Rh oxides.
J. Gustafson, R. Westerstrom, A. Resta, A. Mikkelsen, J.N. Andersen,
O. Balmes, X. Torrelles, M. Schmid, P. Varga, B. Hammer, G. Kresse,
C.J. Baddeley, and E. Lundgren,
Catal. Today 145, 227-235, (2009). DOI:
10.1016/j.cattod.2008.11.011

109 :

Selective propene epoxidation on immobilized Au6-10 clusters:
the effect of hydrogen and water on selectivity and activity.
S. Lee, L. M. Molina, M. J. Lopez, J. A Alonso, B. Hammer, B. Lee, S.
Seifert, R. E. Winans, J. W. Elam, M. J. Pellin, and S. Vajda,
Angew. Chemie Int. Edit. 48, 1467 (2009). DOI:
10.1002/anie.200804154

108 :

The role of interstitial sites in the Ti3d defect state in the band
gap of titania.
S. Wendt, P. T. Sprunger, E. Lira, G. K. H. Madsen, Z. Li, J. O.
Hansen, J. Matthiesen, A. Blekinge-Rasmussen, E. Lægsgaard, B. Hammer,
and F. Besenbacher,
Science, 320, 1755 (2008).

107 :

Structure and reactivity of a model catalyst alloy under realistic
conditions.
R. Westerstrom, J.G. Wang, M.D. Ackermann, J. Gustafson, A. Resta, A.
Mikkelsen, J.N. Andersen, E. Lundgren, O. Balmes, X. Torrelles, J.W.M.
Frenken, and B. Hammer,
J. Phys.: Condens. Matter 20, 184019 (2008).

106 :

Activation in Prochiral Reaction Assemblies on Pt(111).
M.-A. Laliberte, S. Lavoie, B. Hammer, G. Mahieu, and P.H. McBreen,
J. Am. Chem. Soc. 130, 5386-5387 (2008).

105 :

Extended One-dimensional Supramolecular Assemply on a Stepped Surface.
J. Schnadt, E. Rauls, W. Xu, R.T. Wang, J. Knudsen, E. Lægsgaard, Z.
Li, B. Hammer, and F. Besenbacher,
Phys. Rev. Lett. 100, 046103 (2008).

104 :

Covalent Interlinking of an Aldehyde and an Amine on a Au(111) Surface
in Ultrahigh Vacuum.
S. Weigelt, C. Busse, C. Bombis, M.K. Knudsen, K. V. Gothelf, T.
Strunskus, C. Woll, M. Dahlbom, B. Hammer, E. Lægsgaard, F.
Besenbacher, T.R. Linderoth,
Angew. Chemie Int. Ed., 46, 9227 (2007).

103 :

Enhanced Bonding of Gold Nanoparticles on Oxidized
TiO2(110).
D. Matthey, J. G. Wang, S. Wendt, J. Matthiesen, R. Schaub, E.
Lægsgaard, B. Hammer, F. Besenbacher,
Science, 315, 1692 (2007).

102 :

Probing enantioselectivity with X-ray photoelectron spectroscopy and
density functional theory.
R. Schillinger, Z. Sljivancanin, B. Hammer, and T. Greber,
Physical Review Letters 98, 136102 (2007).

101 :

Oxidation state of oxide supported nanometric gold.
J. G. Wang and B. Hammer,
Topics in Catalysis, 44, 49 (2007).

100 :

The role of surface elastic relaxations in an O-induced nanopattern on
Pt(110)-(1x2).
S. Helveg, W. X. Li, N. C. Bartelt, S. Horch, E. Lægsgaard, B. Hammer,
and F. Besenbacher,
Physical Review Letters, 98, 115501 (2007).

99 :

Clustering of chemisorbed H(D) atoms on the graphite (0001) surface
due to preferential sticking.
L. Hornekær, E. Rauls, W. Xu, Z. Sljivancanin, R. Otero, I.
Stensgaard, E. Lægsgaard, B. Hammer, F. Besenbacher,
Physical Review Letters, 97, 186102 (2006).

98 :

The role of Au+ in supporting and activating Au7 on
TiO2(110)
J. G. Wang and B. Hammer,
Phys. Rev. Lett., 97, 136107 (2006).

97 :

Theoretical study of H2O dissociation and CO oxidation on
Pt2Mo(111)
J. G. Wang and B. Hammer,
J. Catal., 243, 192-198 (2006).

96 :

Metastable structures and recombination pathways for atomic hydrogen
on the graphite (0001) surface.
L. Hornekær, Z. Sljivancanin, W. Xu, R. Otero, E. Rauls, I.
Stensgaard, E. Lægsgaard, B. Hammer, and F. Besenbacher,
Phys. Rev. Lett., 96, 156104 (2006).

95 :

Structure and activity of oxidized Pt(110) and alpha-PtO2
T. M. Pedersen, W. X. Li, and B. Hammer,
Phys. Chem. Chem. Phys., 8, 1566 (2006).

94 :

Formation and splitting of paired hydroxyl groups on reduced
TiO2(110)
S. Wendt, J. Matthiesen, R. Schaub, E.K. Vestergaard, E. Lægsgaard, F.
Besenbacher, and B. Hammer,
Phys. Rev. Lett., 96, 066107 (2006).

93 :

Density functional theory study of water dissociation in a double
water bilayer with or without coadsorption of CO on Pt(111)
J. G. Wang and B. Hammer,
J. Chem. Phys., 124, 184704 (2006).

92 :

Chiral recognition of organic molecules by atomic kinks on surfaces.
T. Greber, Z. Sljivancanin, R. Schillinger, J. Wider, and B. Hammer,
Phys. Rev. Lett., 96, 056103 (2006).

91 :

Chiral switching by spontaneous conformational change in adsorbed
organicmolecules.
S. Weigelt, C. Busse, L. Petersen, E. Rauls, B. Hammer, K. V. Gothelf,
F. Besenbacher and T.R.Linderoth,
Nature Materials, 5, 112-117 (2006).

90 :

The role of the chiral modifier on the enantioselective hydrogenation
of methyl pyruvate on Pt(111).
E. Rauls and B. Hammer,
Catal. Lett., 106, 111-114 (2006).

89 :

Special sites at noble and late transition metal catalysts.
B. Hammer,
Topics in Catalysis, 37, 3-16 (2006).

88 :

One-dimensional PtO2 oxide at Pt steps: formation and
reaction with CO.
J. G. Wang, W. X. Li, M. Borg, J. Gustafson, A. Mikkelsen, T. M.
Pedersen, E. Lundgren, J. Weissenrieder, J. Klikovits, M. Schmid, B.
Hammer, and J. N. Andersen,
Phys. Rev. Lett., 95, 256102 (2005).

87 :

Structure and reactivity of surface oxides on Pt(110) during catalytic
CO oxidation.
M.D.Ackermann, T.M.Pedersen, B.L.M.Hendriksen, O.Robach, S.C.Bobaru,
I.Popa, C.Quiros, H.Kim, B.Hammer, S.Ferrer, J.W.M.Frenken,
Phys. Rev. Lett., 95, 255505 (2005).

86 :

Oxygen vacancies on TiO2 and their interaction with
H2O and O2: A combined high-resolution STM and DFT
study.
S. Wendt, R. Schaub, J. Matthiesen, E.K. Vestergaard, E. Wahnstrom,
M.D. Rasmussen, P. Thostrup, L.M. Molina, E.Lægsgaard, I. Stensgaard,
B. Hammer, and F. Besenbacher,
Surf. Sci., 598, 226 (2005).

85 :

Adsorbate-induced alloy phase separation: A direct view by high-pressure scanning tunnelling microscopy.

Phys. Rev. Lett., 95, 126101 (2005).

84 :

Oxygen adsorption at anionic free and supported Au clusters

J. Chem. Phys. 123, 161104 (2005).

83 :

The activity of the tetrahedral Au-20 cluster: charging and impurity effects.

J. Catal. 233, 399 (2005).

82 :

Reactivity of a gas/metal/metal-oxide three-phase boundary: CO oxidation at the Pt(111)-c(4x2)-2CO/alpha-PtO₂ phase boundary.

Chem. Phys. Lett. 409, 1 (2005).

81 :

The electronic structure effect in heterogeneous catalysis.

Catal. Lett. 100, 111 (2005).

80 :

Guanine Quartet Networks Stabilized by Cooperative Hydrogen Bonds.

Angew. Chem. Int. Ed. 44, 2 (2005).

79 :

Some recent theoretical advances in the understanding of the catalytic activity of Au.

Appl. Catal. A: General 291, 21 (2005).

78 :

Oxidation of Pt(110).

Phys. Rev. Lett. 93, 146104 (2004).

77 :

Two-Step Reaction on a Strained, Nanoscale Segmented Surface.

Phys. Rev. Lett. 93, 126104 (2004).

76 :

Promoting and poisoning effects of Na and Cl coadsorption on CO oxidation over MgO-supported Au nanoparticles.

J. Catal. 227, 217 (2004).

75 :

CO Desorption Rate Dependence on CO Partial Pressure over Platinum Fuel Cell Catalysts.

Fuel Cells 4, 309 (2004).

74 :

Growth of Unidirectional Molecular Rows of Cysteine on Au(110)-(1x2) Driven by Adsorbate-Induced Surface Rearrangements.

Phys. Rev. Lett. 93, 086101 (2004).

73 :

Adsorption of O₂ and oxidation of CO at Au nanoparticles supported by TiO₂ (110).

J. Chem. Phys. 120, 7673 (2004).

72 :

Theoretical study of CO oxidation on Au nanoparticles supported by MgO(100).

Phys. Rev. B 69, 155424 (2004).

71 :

Adsorption, diffusion and dissociation of molecular oxygen at defected TiO:sub:`2`(110) – a DFT study.

J. Chem. Phys. 120, 988 (2004).

70 :

Active role of oxide support during CO oxidation at Au/MgO.

Phys. Rev. Lett. 90, 206102 (2003).

69 :

A density functional theory study of enantiospecific adsorption at chiral surfaces

J. Am. Chem. Soc. 124, 14789-14794 (2002).

68 :

Adsorbate-oxide interactions during the NO+CO reaction on MgO(100) supported Pd monolayer films

Phys. Rev. Lett. 89, 016102 (2002).

67 :

Comment on “High Pressure Adsorbate Structures Studied by Scanning Tunneling Microscopy: CO on Pt(111) in Equilibrium with the Gas Phase”

Phys. Rev. Lett. (comment) 88, 259601 (2002).

66 :

Oxygen dissociation at close-packed Pt terraces, Pt steps, and Ag-covered Pt steps studied with density functional theory

Surf. Sci. 515, 235-244 (2002).

65 :

Theoretical study of thiol-induced reconstructions on the Au(111) surface

Chem. Phys. Lett. 360, 264-271 (2002).

64 :

An STM and DFT study of the ordered structures of NO on Pd(111).

Surf. Sci. 496, 1 (2002).

63 :

Chiral recognition in dimerization of adsorbed cysteine observed by scanning tunnelling microscopy

Nature (London), 415, 891-893 (2002).

62 :

Universality in Heterogeneous Catalysis

J. Catal. 209, 275-278 (2002).

61 :

A density functional theory study of the adsorption of sulfur, mercapto, and methylthiolate on Au(111).

J. Chem. Phys. 116, 784 (2002).

60 :

H2 dissociation at defected Cu: Preference for reaction at vacancy and kink sites.

Phys. Rev. B 65, 085414 (2002).

59 :

Distinct reaction mechanisms in the catalytic oxidation of carbon monoxide on Rh(110): an STM and DFT study.

Phys. Rev. Lett. 87, 196104 (2001).

58 :

Oxygen dissociation at Pt steps.

Phys. Rev. Lett. 87, 056103 (2001).

57 :

Coverage dependence of N2 dissociation at N, O, or H precovered Ru(0001).

Phys. Rev. B 63, 205423 (2001).

56 :

Kinetics of fast island decay.

Phys. Rev. B 63, 045412 (2001).

55 :

Surface Waves on NiAl(110).

Phys. Rev. B 63, 115421 (2001).

54 :

The NO + CO reaction catalyzed by flat, stepped and edged Pd surfaces.

J. Catal. 199, 171 (2001).

53 :

The CO/Pt(111) puzzle.

J. Phys. Chem. B 105, 4018 (2001).

52 :

The Brønsted-Evans-Polanyi relation and the volcano plot for ammonia synthesis over transition metal catalysts.

J. Catal. 197, 229-231 (2001).

Aalborg University 1997-2000.

Note: Publication 41 was not peer reviewed.

51 :

Dynamics of high barrier surface reactions: Laser Assisted Associative Desorption of N2 from Ru(0001)

Phys. Rev. Lett. 84, 4906 (2000).

50 :

Adsorption, diffusion, and dissociation of NO, N and O on flat and stepped Ru(0001)

Surf. Sci. 459, 323 (2000).

49 :

Theoretical surface science and catalysis - calculations and concepts

Adv. Catal. 45, 71 (2000).

48 :

Bond activation at monatomic steps: NO dissociation at corrugated Ru(0001).

Phys. Rev. Lett. 83, 3681 (1999).

47 :

Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001), and Pd:sub:`ML/Re(0001), Re_ML/Pd(111) pseudomorphic overlayers. <47.html>`__

Phys. Rev. B 60, 6146 (1999).

46 :

Inverted vibrational distributions from N2 recombination at Ru(001): Evidence for a metastable molecular chemisorption well.

J. Chem. Phys. 110, 6954 (1999).

45 :

Nitrogen adsorption and hydrogenation on a MoFe:sub:`6S₉ complex <45.html>`__

Phys. Rev. Lett. 82, 4054 (1999).

44 :

Improved adsorption energetics within density functional theory using revised PBE functionals

Phys. Rev. B 59, 7413 (1999).

43 :

A first principles potential energy surface for Eley-Rideal reaction dynamics of H atoms on Cu(111)

J. Chem. Phys. 110, 2240 (1999).

42 :

Nitrogen adsorption and dissociation on Fe(111)

J. Catal. 182, 479 (1999).

41 :

Proceedings contribution (not peer reviewed).

40 :

The effect of strain on the reactivity of metal surfaces

Phys. Rev. Lett. 81, 2819 (1998).

39 :

Nitrogen adsorption on Fe(111), (100), and (110) surfaces

Surf. Sci. 422, 8 (1999).

38 :

A theoretical study of adsorbate-adsorbate interactions on Ru(0001)

Surf. Sci. 414, 315 (1998).

37 :

Alkali-promotion of N2 dissociation over Ru(0001)

Phys. Rev. Lett. 80, 4333 (1998).

36 :

Reactivity of a stepped surface: NO dissociation on Pd(211)

Faraday Discussion 110, 323 (1998).

35 :

Design of a surface alloy catalyst for steam reforming

Science, 279, 1913 (1998).

The Technical University of Denmark, 1992-1993, 1994-1997
Fritz-Haber-Institut der Max-Planck-Gesellschaft, 1993-1994
University of Illinois, 1995-1996.
Note: Publications 17, 23, and 31 were not peer reviewed.

34 :

Adsorbate reorganization at steps: NO on Pd(211)

Phys. Rev. Lett. 79, 4441 (1997).

32 :

The dynamics of H absorption in and adsorption on Cu(111)

Surf. Sci. 397, 382 (1998).

31 :

Lecture notes (not peer reviewed) in ``Chemisorption and Reactivity on Supported Clusters and Thin Films’‘, 285-351, R. M. Lambert and G. Pacchioni (Eds.), Kluwer Academic Publishers, The Netherlands (1997).

29 :

Density functional calculations of N2 adsorption and dissociation on a Ru(0001) surface

J. Catal. 169, 85 (1997).

28 :

CO adsorption and dissociation on Pt(111) and Ni(111) surfaces

Surf. Sci. 386, 67 (1997).

26 :

Structure sensitivity in adsorption: CO interaction with stepped and reconstructed Pt surfaces

Catal. Lett. 46, 31 (1997).

25 :

A comparison of N2 and CO adsorption on Ru(001)

Z. Phys. Chem. 198, 113 (1997).