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Articles 2008 2007 2006 2005 2004 2003 2002 2001 In Progress
Review Articles
Book Contributions

skip to top2008

46. W. Chen, T. E. Madey, A. L. Stottlemyer, J. G. Chen, P. Kaghazchi, T. Jacob
" Structure Sensitivity in Adsorption and Decomposition of NO on Ir "
J. Phys. Chem. C, in press
45. S. Piskunov, E. Heifets, T. Jacob, E. A. Kotomin, D. E. Ellis, E. Spohr
" The Electronic Structure and Thermodynamic Stability of LaMnO3 and La1-xSrxMnO3 (001) Surfaces: Ab initio Calculations "
Phys. Rev. B (Rapid Communication), 78, 121406(R) (2008)
44. J.-Y. Lu, J. A. Keith, W.-Z. Shen, H. Preut, T. Jacob, H.-D. Arndt
" Regioselective de-novo synthesis of cyanohydroxypyridines with a concerted cycloaddition mechanism "
J. Am. Chem. Soc. (Communication), 130(40), 13219-13221 (2008)
43. A. Wiltner, C. Linsmeier, T. Jacob
" Carbon reaction and diffusion on Ni(111), Ni(100), and Fe(110): Kinetic parameters from XPS and DFT analysis "
J. Chem. Phys., 129, 084704 (2008)
42. V. Pershina, J. Anton, T. Jacob
" Fully-relativistic DFT Calculations of the Electronic Structures of MO4 (M=Ru, Os, and Element 108, Hs) and Prediction of Physisorption "
Phys. Rev. A, 78, 032518 (2008)
41. P. Kaghazchi, K. A. Soliman, F. C. Simeone, L. A. Kibler, T. Jacob
" Bridging the Gap between Nanoparticles and Single-Crystal Surfaces "
Faraday Discuss., DOI: 10.1039/b802919a
40. P. Kaghazchi, W. Chen, H. Wang, I. Ermanoski, T. E. Madey, T. Jacob
" First Principle Studies on Oxygen-Induced Faceting of Ir(210) "
ACS Nano, 2, 1280-1288 (2008)
39. D. Su, T. Jacob, T. W. Hansen, D. Wang, R. Schlögl, B. Freitag, S. Kujawa
" Surface Chemistry of Ag Particles: Identification of Oxide Species by Aberration-Corrected TEM and by DFT Calculations "
Angew. Chem. Int. Ed., 47, 5005-5008 (2008)
Angew. Chem., 120, 5083-5086 (2008)
38. S. Venkatachalam, P. Kaghazchi, L. A. Kibler, D. M. Kolb, T. Jacob
" First Principles Studies of the Potential-Induced Lifting of the Au(100) Surface Reconstruction "
Chem. Phys. Lett., 455, 47-51 (2008)
37. F. C. Simeone, D. M. Kolb, S. Venkatachalam, T. Jacob
" Tunneling Behaviour of Electrified Interfaces "
Surf. Sci., 7, 1401-1407 (2008)
36. C. F. Sanz-Navarro, P.-O. Åstrand, D. Chen, M. Rønning, A. C. T. van Duin, T. Jacob, W. A. Goddard III.
" Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets "
J. Phys. Chem. A, 112, 1392-1402 (2008)

skip to top2007

35. H. Wang, A. S. Y. Chan, W. Chen, P. Kaghazchi, T. Jacob, T. E. Madey
" Facet Stability in Oxygen-Induced Nano-Faceting of Re(1231) "
ACS Nano, 1(5), 449-455 (2007)
34. P. Kaghazchi, T. Jacob
" First Principle Studies on Clean and Oxygen-adsorbed Ir(110) Surfaces "
Phys. Rev. B, 76, 245425 (2007)
33. F. C. Simeone, D. M. Kolb, S. Venkatachalam, T. Jacob
" Die Au(111)/Elektrolyt Grenzschicht: Eine Tunnelspektrospoie und DFT Untersuchung "
Angew. Chem., 119, 9061-9064 (2007)
32. F. C. Simeone, D. M. Kolb, S. Venkatachalam, T. Jacob
" The Au(111) electrolyte interface: A tunnel spectroscopic and DFT investigation "
Angew. Chem. Int. Ed., 46, 8903-8906 (2007)
31. S. Venkatachalam, T. Jacob
" DFT studies on the nature of coadsorbates on SO42-/Au(111) studied with DFT "
Z. Phys. Chem., 221, 1393-1406 (2007)
(by invitation)
30. S. Piskunov, E. Spohr, T. Jacob, E. A. Kotomin, D. E. Ellis
" Electronic and magnetic structure of La0.875Sr0.125MnO3 calculated by means of hybrid density functional theory "
Phys. Rev. B, 76, 012410 (2007)
29. T. Jacob
" Theoretical Investigations Potential-Induced Formation of Pt-Oxide Surfaces "
J. Electroanal. Chem., 607, 158-166 (2007)
(by invitation)
28. T. Jacob, M. Blanco, W. A. Goddard III.
" Linking Molecular Switches to Pt-Electrodes studied with DFT "
J. Phys. Chem. C, 111(6), 2749-2758 (2007)
27. W. Vogel, P. Kaghazchi, N. Alonso-Vante, T. Jacob
" Genesis of RuxSey Nanoparticles by Pyrolysis of Ru4Se2(CO)11 An X-Ray in situ Study "
J. Phys. Chem. C, 111(10), 3908-3913 (2007)
26. T. Jacob
" Potential-Induced Lifting of the Au(100)-Surface Reconstruction studied with DFT "
Electrochim. Acta, 52(6), 2229-2235 (2007)
(by invitation)

skip to top2006

25. W. A. Goddard III., B. V. Merinov, A. C. T. van Duin, T. Jacob, M. Blanco, V. Molinero, S. S. Jang, Y. H. Jang
" Multi-Paradigm Multi-Scale Simulations for Fuel Cell Catalysts and Membranes "
Molecular Simulation, 32(3-4), 251-268 (2006)
24. M. J. Buehler, A. C. T. van Duin, T. Jacob, Y. Jang, B. V. Merinov, W. A. Goddard III.
" Formation of water at a Pt(111) catalyst surface: A study using the ReaxFF reactive force field "
Mat. Res. Soc. Proceedings, Vol. 900E, O3.9, (2006)
23. W. Chen, I. Ermanoski, T. E. Madey, T. Jacob
" Structure Sensitivity in Oxidation of Co on Ir surfaces "
Langmuir, 22, 3166-3173 (2006)
22. T. Jacob
" The Mechanism of Forming H2O from H2 and O2 over a Pt Catalyst via Direct Oxygen Reduction "
Fuel Cells, 6(3-4), 159-181 (2006)
(by invitaton)

skip to top2005

21. T. Jacob, W. A. Goddard III.
" The Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) clusters and surfaces from DFT Studies "
J. Phys. Chem. B, 109(1), 297-311 (2005)

skip to top2004

20. T. Jacob, W. A. Goddard III.
" Agostic Interactions and Dissociation in the First Layer of Water on Pt(111) "
J. Am. Chem. Soc., 126(30), 9360-9368 (2004)
19. T. Jacob, M. Blanco, W. A. Goddard III.
" A New Alligator-Clip Compound for Molecular Electronics "
Chem. Phys. Lett., 390(4-6), 352-257 (2004)
18. T. Jacob, W. A. Goddard III.
" Adsorption of atomic H and O on the Pt/Ni(111) surface of Pt3Ni Alloys "
J. Phys. Chem. B, 108, 8311-8323 (2004)
17. T. Jacob, B. V. Merinov, W. A. Goddard III.
" Chemisorption of Atomic Oxygen on Pt(111) and Pt/Ni(111) Surfaces "
Chem. Phys. Lett., 385(5-6), 374-377 (2004)

skip to top2003

16. T. Jacob, R. P. Muller, W. A. Goddard III.
" Chemisorption of atomic oxygen on Pt(111) from DFT studies of Pt-clusters "
J. Phys. Chem. B, 107(35), 9465-9576 (2003)
15. T. Jacob, T. Bastug, J. Anton, C. Sarpe-Tudoran, W.-D. Sepp, B. Fricke
" Embedded cluster approach to simulate single atom adsorption on surfaces: Cu on Cu surface "
Surf. Sci., 536(1-3), 45-54 (2003)
14. C. Sarpe-Tudoran, V. Pershina, B. Fricke, J, Anton, W.-D. Sepp, T. Jacob
" Adsorption of superheavy elements on metal surfaces "
Eur. Phys. J. D, 24, 65-67 (2003)
13. T. Jacob, W. A. Goddard III., J. Anton, C. Sarpe-Tudoran, B. Fricke
" Embedding Method to Simulate Single Atom Adsorptions: Cu on Cu(100) "
Eur. Phys. J. D, 24, 61-64 (2003)
12. D. Martin, T. Jacob, F. Stietz, B. Fricke, F. Träger
" Site-selective, resonant photochemical desorption of metal atoms with laser light: manipulation of metal surfaces on the atomic scale "
Surf. Sci., 526(1-2), L151-L157 (2003)

skip to top2002

11. T. Jacob, D. Martin, F. Stietz, F. Träger, B. Fricke
" Resonant Laser-induced Desorption of Metal Atoms: A Fully Relativistic Density Functional Theory Study "
Phys. Rev. B, 66, 233409 (2002)
10. J. Anton, T. Jacob, B. Fricke, E. Engel
" Relativistic density functional calculations for Pt2 "
Phys. Rev. Lett., 89(21), 213001 (2002)
9. V. Pershina, T. Bastug, T. Jacob, B. Fricke, S. Varga
" Intermetallic compounds of the heaviest elements: the electronic structure and bonding of dimers of element 112 and its homolog, Hg "
Chem. Phys. Lett., 365(1-2), 176-183 (2002)
8. T. Jacob, J. Anton, S. Fritzsche, W.-D. Sepp, B. Fricke
" Cluster size convergent full relativistic density-functional calculations of single atom adsorption "
Phys. Lett. A, 300, 71-75 (2002)
7. S. Fritzsche, B. Fricke, G. Gaigalas, T. Jacob, M. Tomaselli
" Fast and reliable techniques for using Racah's algebra in many-particle physics "
Com. Phys. Comm., 147(1-2), 612-616 (2002)
6. E. Johnson, B. Fricke, T. Jacob, C. Z. Dong, S. Fritzsche, V. Pershina
" Ionization potentials and radii of neutral and ionized species of element 107 (bohrium) and 108 (hassium) from extended MCDF calculations "
J. Chem. Phys., 116(5), 1862-1868 (2002)

skip to top2001

5. D. Geschke, T. Bastug, S. Varga, T. Jacob, S. Fritzsche, W.-D. Sepp, B. Fricke
"Adsorption of CO on a Pt(111) surface - a study within a four component relativistic density functional approach"
Phys. Rev. B, 64, 235411 (2001)
4. T. Jacob, B. Fricke, J. Anton, S. Varga, T. Bastug, S. Fritzsche, W.-D. Sepp
"Cluster-Embedding Method to Simulate Large Cluster- and Surface Problems "
Eur. Phys. J. D, 16, 257-260 (2001)
3. C. Z. Dong, S. Fritzsche, G. Gaigalas, T. Jacob, J. E. Sienkiewicz
"Theoretical Level Structure and Decay Dynamics of Nickel-like Ions: Search for Laser Lines in the Soft X-ray Domain"
Phys. Scr., T92, 314-316 (2001)
2. T. Jacob, D. Geschke, S. Fritzsche, W.-D. Sepp, B. Fricke, J. Anton, S. Varga
"Adsorption on Surfaces Simulated by an Embedded Cluster Approach within the Relativistic Density Functional Theory"
Surf. Sci., 486(3), 194-202 (2001)
1. K. Schulze, J. Anton, T. Jacob, W.-D. Sepp, B. Fricke
"Quasimolecular x-rays in the Cl16+-Ar collision "
Phys. Rev. A, 63, 022503 (2001)

skip to topReview Articles

1. T. Jacob, W. A. Goddard III.
" Water Formation on Pt and Pt-based Alloys: A Theoretical Description of a Catalytic Reaction "
Chem. Phys. Chem., 7, 992-1005 (2006)
(Minireview by invitation)
2. T. E. Madey, W. Chen, H. Wang, P. Kaghazchi, T. Jacob
" Nanoscale Surface Chemistry over Faceted Substrates: Structure, Reactivity and Nanotemplates "
Chem. Soc. Rev. (special issue), DOI:10.1039/B719551F
(by invitation)
3. T. Jacob
" Theoretical Modeling of Electrochemical Interfaces "
Surf. Sci. Rep., in preparation
(by invitation)

skip to topBook Contributions

1. K. Pötting, W. Schmickler, T. Jacob
" Theoretical Investigation on the Self-Diffusion on Au(100) "
High Performance Computing in Science and Engineering 2006, Springer-Verlag GmBH, Heidelberg, Germany (2006)
2. T. Jacob
" Ab-initio Atomistic Thermodynamics for Electrocatalysis "
Book Chapter for Fuel Cell Catalysis: A Surface Science Approach, John Wiley&Sons Inc., New Jersey, USA
(by invitation), in press
3. S. Venkatachalam, T. Jacob
" Density Functional Theory Applied to Electrocatalysis "
Book Chapter for Handbook of Fuel Cells, Volume 5, John Wiley&Sons Inc., New Jersey, USA
(by invitation), in press

skip to topIn Progress

- T. T. Järvi, A. Kuronen, M. Hakala, K. Nordlund, A. C. T. van Duin, W. A. Goddard III., T. Jacob
" Development of a ReaxFF Description for Gold "
Eur. Phys. J. B, submitted
Group Timo Jacob
zur Startseite
Emmy Noether
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