-
1
-
-
81055155625
-
-
10.1126/science.1208710
-
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). 10.1126/science.1208710
-
(2011)
Science
, vol.334
, pp. 776
-
-
Demers-Carpentier, V.1
Goubert, G.2
Masini, F.3
Lafleur-Lambert, R.4
Dong, Y.5
Lavoie, S.6
Mahieu, G.7
Boukouvalas, J.8
Gao, H.9
Rasmussen, A.M.H.10
Ferrighi, L.11
Pan, Y.12
Hammer, B.13
McBreen, P.H.14
-
2
-
-
42949120987
-
Activation in prochiral reaction assemblies on Pt(111)
-
DOI 10.1021/ja710297b
-
M.-A. Laliberté, S. Lavoie, B. Hammer, G. Mahieu, and P. H. McBreen, J. Am. Chem. Soc. 130, 5386 (2008). 10.1021/ja710297b (Pubitemid 351612922)
-
(2008)
Journal of the American Chemical Society
, vol.130
, Issue.16
, pp. 5386-5387
-
-
Laliberte, M.-A.1
Lavoie, S.2
Hammer, B.3
Mahieu, G.4
McBreen, P.H.5
-
3
-
-
70349939577
-
-
10.1098/rspa.2009.0119
-
S. J. Jenkins, Proc. R. Soc. A 465, 2949 (2009). 10.1098/rspa.2009.0119
-
(2009)
Proc. R. Soc. A
, vol.465
, pp. 2949
-
-
Jenkins, S.J.1
-
4
-
-
1542298168
-
-
10.1016/j.jcat.2003.12.006
-
A. Vargas, J. Catal. 222, 439 (2004). 10.1016/j.jcat.2003.12.006
-
(2004)
J. Catal.
, vol.222
, pp. 439
-
-
Vargas, A.1
-
5
-
-
43049108002
-
-
10.1016/j.molcata.2007.11.024
-
A. Vargas, S. Reimann, S. Diezi, T. Mallat, and A. Baiker, J. Mol. Catal. A: Chem. 282, 1 (2008). 10.1016/j.molcata.2007.11.024
-
(2008)
J. Mol. Catal. A: Chem.
, vol.282
, pp. 1
-
-
Vargas, A.1
Reimann, S.2
Diezi, S.3
Mallat, T.4
Baiker, A.5
-
6
-
-
23144467819
-
Catalyst-induced changes in a substituted aromatic: A combined approach via experiment and theory
-
DOI 10.1016/j.susc.2005.05.056, PII S0039602805006138
-
Y. Tan, S. Khatua, S. Jenkins, J. Yu, J. Spencer, and D. King, Surf. Sci. 589, 173 (2005). 10.1016/j.susc.2005.05.056 (Pubitemid 41085184)
-
(2005)
Surface Science
, vol.589
, Issue.1-3
, pp. 173-183
-
-
Tan, Y.P.1
Khatua, S.2
Jenkins, S.J.3
Yu, J.-Q.4
Spencer, J.B.5
King, D.A.6
-
7
-
-
20444466430
-
Competition at chiral metal surfaces: Fundamental aspects of the inversion of enantioselectivity in hydrogenations on platinum
-
DOI 10.1021/ja050424z
-
N. Bonalumi, A. Vargas, D. Ferri, T. Burgi, T. Mallat, and A. Baiker, J. Am. Chem. Soc. 127, 8467 (2005). 10.1021/ja050424z (Pubitemid 40828163)
-
(2005)
Journal of the American Chemical Society
, vol.127
, Issue.23
, pp. 8467-8477
-
-
Bonalumi, N.1
Vargas, A.2
Ferri, D.3
Burgi, T.4
Mallat, T.5
Baiker, A.6
-
8
-
-
33745728498
-
Theoretical and spectroscopic study of the effect of ring substitution on the adsorption of anisole on platinum
-
DOI 10.1021/jp060911g
-
N. Bonalumi, A. Vargas, D. Ferri, and A. Baiker, J. Phys. Chem. B 110, 9956 (2006). 10.1021/jp060911g (Pubitemid 44020260)
-
(2006)
Journal of Physical Chemistry B
, vol.110
, Issue.20
, pp. 9956-9965
-
-
Bonalumi, N.1
Vargas, A.2
Ferri, D.3
Baiker, A.4
-
9
-
-
15444377222
-
Real-space grid implementation of the projector augmented wave method
-
DOI 10.1103/PhysRevB.71.035109, 035109
-
J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen, Phys. Rev. B 71, 035109 (2005). 10.1103/PhysRevB.71.035109 (Pubitemid 40396389)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.71
, Issue.3
, pp. 1-11
-
-
Mortensen, J.J.1
Hansen, L.B.2
Jacobsen, K.W.3
-
10
-
-
77953748283
-
-
10.1088/0953-8984/22/25/253202
-
J. Enkovaara, C. Rostgaard, J. J. Mortensen, J. Chen, M. Duak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H. A. Hansen, H. H. Kristoffersen, M. Kuisma, A. H. Larsen, L. Lehtovaara, M. Ljungberg, O. Lopez-Acevedo, P. G. Moses, J. Ojanen, T. Olsen, V. Petzold, N. A. Romero, J. Stausholm-Moller, M. Strange, G. A. Tritsaris, M. Vanin, M. Walter, B. Hammer, H. Häkkinen, G. K.H. Madsen, R. M. Nieminen, J. K. Norskov, M. Puska, T. T. Rantala, J. Schiotz, K. S. Thygesen, and K. W. Jacobsen, J. Phys.: Condens. Matter 22, 253202 (2010). 10.1088/0953-8984/22/25/253202
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 253202
-
-
Enkovaara, J.1
Rostgaard, C.2
Mortensen, J.J.3
Chen, J.4
Duak, M.5
Ferrighi, L.6
Gavnholt, J.7
Glinsvad, C.8
Haikola, V.9
Hansen, H.A.10
Kristoffersen, H.H.11
Kuisma, M.12
Larsen, A.H.13
Lehtovaara, L.14
Ljungberg, M.15
Lopez-Acevedo, O.16
Moses, P.G.17
Ojanen, J.18
Olsen, T.19
Petzold, V.20
Romero, N.A.21
Stausholm-Moller, J.22
Strange, M.23
Tritsaris, G.A.24
Vanin, M.25
Walter, M.26
Hammer, B.27
Häkkinen, H.28
Madsen, G.K.H.29
Nieminen, R.M.30
Norskov, J.K.31
Puska, M.32
Rantala, T.T.33
Schiotz, J.34
Thygesen, K.S.35
Jacobsen, K.W.36
more..
-
11
-
-
0036572216
-
An object-oriented scripting interface to a legacy electronic structure code
-
DOI 10.1109/5992.998641
-
S. R. Bahn and K. W. Jacobsen, Comput. Sci. Eng. 4, 56 (2002). 10.1109/5992.998641 (Pubitemid 34562758)
-
(2002)
Computing in Science and Engineering
, vol.4
, Issue.3
, pp. 56-66
-
-
Bahn, S.R.1
Jacobsen, K.W.2
-
12
-
-
25744460922
-
-
10.1103/PhysRevB.50.17953
-
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953
-
-
Blöchl, P.E.1
-
13
-
-
84862836869
-
-
P. E. Blöchl, C. J. Först, and J. Schimpl, e-print arXiv:cond-mat/0201015.
-
P. E. Blöchl, C. J. Först, and J. Schimpl, e-print arXiv:cond-mat/0201015.
-
-
-
-
16
-
-
65849128874
-
-
Lecture Notes in Physics Vol., edited by C. Fiolhais, F. Nogueira, and M. A. L. Marques (Springer, Berlin), Cha 6
-
F. Nogueira, A. Castro, and M. Marques, A Primer in Density Functional Theory, Lecture Notes in Physics Vol. 620, edited by, C. Fiolhais, F. Nogueira, and, M. A. L. Marques, (Springer, Berlin, 2003), Chap. 6, pp. 218-256.
-
(2003)
A Primer in Density Functional Theory
, vol.620
, pp. 218-256
-
-
Nogueira, F.1
Castro, A.2
Marques, M.3
-
19
-
-
0034513054
-
Climbing image nudged elastic band method for finding saddle points and minimum energy paths
-
DOI 10.1063/1.1329672
-
G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000). 10.1063/1.1329672 (Pubitemid 32076883)
-
(2000)
Journal of Chemical Physics
, vol.113
, Issue.22
, pp. 9901-9904
-
-
Henkelman, G.1
Uberuaga, B.P.2
Jonsson, H.3
-
21
-
-
0026413460
-
Diffuse LEED study of the adsorption structure of disordered benzene on Pt(111)
-
DOI 10.1016/0039-6028(91)90830-L
-
A. Wander, G. Held, R. Hwang, G. Blackman, M. Xu, P. Deandres, M. Vanhove, and G. Somorjai, Surf. Sci. 249, 21 (1991). 10.1016/0039-6028(91)90830- L (Pubitemid 21665811)
-
(1991)
Surface Science
, vol.249
, Issue.1-3
, pp. 21-34
-
-
Wander, A.1
Held, G.2
Hwang, R.Q.3
Blackman, G.S.4
Xu, M.L.5
De Andres, P.6
Van Hove, M.A.7
Somorjai, G.A.8
-
24
-
-
0029406550
-
-
10.1016/0039-6028(95)00795-4
-
C. Mainka, P. Bagus, A. Schertel, T. Strunskus, M. Grunze, and C. Woll, Surf. Sci. 341, L1055 (1995). 10.1016/0039-6028(95)00795-4
-
(1995)
Surf. Sci.
, vol.341
, pp. 1055
-
-
Mainka, C.1
Bagus, P.2
Schertel, A.3
Strunskus, T.4
Grunze, M.5
Woll, C.6
-
25
-
-
33748382310
-
-
10.1021/jp960814v
-
S. Haq and D. A. King, J. Phys. Chem. 100, 16957 (1996). 10.1021/jp960814v
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16957
-
-
Haq, S.1
King, D.A.2
-
26
-
-
5044231886
-
-
10.1021/jp040159o
-
H. Ihm, H. M. Ajo, J. M. Gottfried, P. Bera, and C. T. Campbell, J. Phys. Chem. B 108, 14627 (2004). 10.1021/jp040159o
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 14627
-
-
Ihm, H.1
Ajo, H.M.2
Gottfried, J.M.3
Bera, P.4
Campbell, C.T.5
-
27
-
-
33749538064
-
Sum frequency generation vibrational spectroscopic and high-pressure scanning tunneling microscopic studies of benzene hydrogenation on Pt(111)
-
DOI 10.1021/ja0626032
-
K. M. Bratlie, M. O. Montano, L. D. Flores, M. Paajanen, and G. A. Somorjai, J. Am. Chem. Soc. 128, 12810 (2006). 10.1021/ja0626032 (Pubitemid 44527758)
-
(2006)
Journal of the American Chemical Society
, vol.128
, Issue.39
, pp. 12810-12816
-
-
Bratlie, K.M.1
Montano, M.O.2
Flores, L.D.3
Paajanen, M.4
Somorjai, G.A.5
-
28
-
-
36248981591
-
Platinum nanoparticle shape effects on benzene hydrogenation selectivity
-
DOI 10.1021/nl0716000
-
K. M. Bratlie, H. Lee, K. Komvopoulos, P. Yang, and G. A. Somorjai, Nano Lett. 7, 3097 (2007). 10.1021/nl0716000 (Pubitemid 350132936)
-
(2007)
Nano Letters
, vol.7
, Issue.10
, pp. 3097-3101
-
-
Bratlie, K.M.1
Lee, H.2
Komvopoulos, K.3
Yang, P.4
Somorjai, G.A.5
-
30
-
-
0036682321
-
Density functional study of benzene adsorption on Pt(111)
-
DOI 10.1021/jp0201231
-
M. Saeys, M.-F. Reyniers, G. B. Marin, and M. Neurock, J. Phys. Chem. B 106, 7489 (2002). 10.1021/jp0201231 (Pubitemid 35383023)
-
(2002)
Journal of Physical Chemistry B
, vol.106
, Issue.30
, pp. 7489-7498
-
-
Saeys, M.1
Reyniers, M.-F.2
Marin, G.B.3
Neurock, M.4
-
32
-
-
47149084691
-
-
10.1021/jp077486r
-
V. Nieminen, K. Honkala, A. Taskinen, and Murzin, J. Phys. Chem. C 112, 6822 (2008). 10.1021/jp077486r
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 6822
-
-
Nieminen, V.1
Honkala, K.2
Taskinen, A.3
Murzin4
-
33
-
-
33748769757
-
Heat of adsorption of naphthalene on Pt(111) measured by adsorption calorimetry
-
DOI 10.1021/jp062659i
-
J. M. Gottfried, E. K. Vestergaard, P. Bera, and C. T. Campbell, J. Phys. Chem. B 110, 17539 (2006). 10.1021/jp062659i (Pubitemid 44412502)
-
(2006)
Journal of Physical Chemistry B
, vol.110
, Issue.35
, pp. 17539-17545
-
-
Gottfried, J.M.1
Vestergaard, E.K.2
Bera, P.3
Campbell, C.T.4
-
34
-
-
77956062988
-
-
10.1038/nmat2806
-
L. Schimka, J. Harl, A. Stroppa, A. Grüneis, M. Marsman, F. Mittendorfer, and G. Kresse, Nature Mater. 9, 741 (2010). 10.1038/nmat2806
-
(2010)
Nature Mater.
, vol.9
, pp. 741
-
-
Schimka, L.1
Harl, J.2
Stroppa, A.3
Grüneis, A.4
Marsman, M.5
Mittendorfer, F.6
Kresse, G.7
-
36
-
-
31644435199
-
Converged properties of clean metal surfaces by all-electron first-principles calculations
-
DOI 10.1016/j.susc.2005.12.008, PII S0039602805013154
-
J. L.F. Da Silva, C. Stampfl, and M. Scheffler, Surf. Sci. 600, 703 (2006). 10.1016/j.susc.2005.12.008 (Pubitemid 43171938)
-
(2006)
Surface Science
, vol.600
, Issue.3
, pp. 703-715
-
-
Da Silva, J.L.F.1
Stampfl, C.2
Scheffler, M.3
-
37
-
-
84862895844
-
-
See supplementary material at E-JCPSA6-136-028218 for larger views of dimers and tables of frequencies.
-
See supplementary material at http://dx.doi.org/10.1063/1.4707952 E-JCPSA6-136-028218 for larger views of dimers and tables of frequencies.
-
-
-
-
38
-
-
30244442116
-
-
10.1006/jcat.1995.1077
-
F. Delbecq, J. Catal. 152, 217 (1995). 10.1006/jcat.1995.1077
-
(1995)
J. Catal.
, vol.152
, pp. 217
-
-
Delbecq, F.1
-
39
-
-
0036026685
-
-
10.1006/jcat.2002.3744
-
F. Delbecq and P. Sautet, J. Catal. 211, 398 (2002). 10.1006/jcat.2002. 3744
-
(2002)
J. Catal.
, vol.211
, pp. 398
-
-
Delbecq, F.1
Sautet, P.2
-
40
-
-
31944439352
-
Chemo-regioselectivity in heterogeneous catalysis: Competitive routes for C=O and C=C hydrogenations from a theoretical approach
-
DOI 10.1021/ja056689v
-
D. Loffreda, F. Delbecq, F. Vigné, and P. Sautet, J. Am. Chem. Soc. 128, 1316 (2006). 10.1021/ja056689v (Pubitemid 43190645)
-
(2006)
Journal of the American Chemical Society
, vol.128
, Issue.4
, pp. 1316-1323
-
-
Loffreda, D.1
Delbecq, F.2
Vigne, F.3
Sautet, P.4
-
42
-
-
79952731044
-
-
10.1021/jp107972u
-
V. Demers-Carpentier, M.-A. Laliberté, Y. Pan, G. Mahieu, S. Lavoie, G. Goubert, B. Hammer, and P. H. McBreen, J. Phys. Chem. C 115, 1355 (2010). 10.1021/jp107972u
-
(2010)
J. Phys. Chem. C
, vol.115
, pp. 1355
-
-
Demers-Carpentier, V.1
Laliberté, M.-A.2
Pan, Y.3
Mahieu, G.4
Lavoie, S.5
Goubert, G.6
Hammer, B.7
McBreen, P.H.8
-
43
-
-
1842763826
-
-
10.1039/A603049A
-
T. Steiner, Chem. Commun. 1997, 727. 10.1039/A603049A
-
Chem. Commun.
, vol.1997
, pp. 727
-
-
Steiner, T.1
-
46
-
-
0034679011
-
How strong is the C(α)-H···O=C hydrogen bond?
-
DOI 10.1021/ja993600a
-
R. Vargas, J. Garza, D. A. Dixon, and B. P. Hay, J. Am. Chem. Soc. 122, 4750 (2000). 10.1021/ja993600a (Pubitemid 30331692)
-
(2000)
Journal of the American Chemical Society
, vol.122
, Issue.19
, pp. 4750-4755
-
-
Vargas, R.1
Garza, J.2
Dixon, D.A.3
Hay, B.P.4
-
47
-
-
27644439163
-
Influence of substituents on the strength of aryl C-Hanion hydrogen bonds
-
DOI 10.1021/ol0520119
-
V. S. Bryantsev and B. P. Hay, Org. Lett. 7, 5031 (2005). 10.1021/ol0520119 (Pubitemid 41579920)
-
(2005)
Organic Letters
, vol.7
, Issue.22
, pp. 5031-5034
-
-
Bryantsev, V.S.1
Hay, B.P.2
|