| Articles | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | In Progress |
| Review Articles | |||||||||||
| Book Contributions |
skip to top2010 |
|
|---|---|
| 65. |
J. A. Keith, T. Jacob
" Atomic-level elucidation of the initial stages of self-assembled monolayer metallization " Chem. Eur. J. (Very Important Paper), in press |
| 64. |
K. Joshi, A. C. T. van Duin, T. Jacob
" Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces " J. Mat. Chem., in press |
| 63. |
W. Chen, Q. Shen, R. A. Bartynski, P. Kaghazchi, T. Jacob
" Reduction of NO by CO on unsupported Ir: Bridging the materials gap " Chem. Phys. Chem., in press |
| 62. |
P. Kaghazchi, D. Fantauzzi, J. Anton, T. Jacob
" Nanoscale-Faceting of Metal Surfaces Induced by Adsorbates " Phys. Chem. Chem. Phys. (Perspectives), DOI:10.1039/c000766h (by invitation) |
| 61. |
J. A. Keith, T. Jacob
" Theoretical Studies of Pd Metal Deposition on the √3×√3 4-Mercaptopyridine Self-Assembled Monolayer " Electrochim. Acta (specia issue), DOI: 10.1016/j.electacta.2010.04.027 (by invitation) |
| 60. |
D. Fantauzzi, J. A. Keith, A. C. T. van Duin, T. Jacob
" Reactive forcefield for simulating gold surfaces and nanoparticles " Phys. Rev. B, 81(23), 235404 (2010) Vir. J. Nan. Sci. & Tech., 21(14) (2010) |
| 59. |
V. Pershina, A. Borschevsky, J. Anton, T. Jacob
" Theoretical Predictions of Trends in Spectroscopic Properties of Homonuclear Dimers and Volatility of the 7p Elements " J. Chem. Phys., 132, 194314 (2010) |
| 58. |
K. Pötting, W. Schmickler, T. Jacob
" Self-Diffusion on Au(100) - A Density Functional Theory Study " Chem. Phys. Chem. (special issue), 11, 1395-1404 (2010) (by invitation) |
| 57. |
P. Kaghazchi, T. Jacob
" Oxygen-Induced Reconstruction of Re(1010) studied by Density Functional Theory " Phys. Rev. B, 81(7), 075421 (2010) |
skip to top2009 |
| 56. |
P. Kaghazchi, J. Anton, T. Jacob
" Adsorbate-Induced Faceting of Re(1121) " Bulletin of the Society for Discrete Variational XAlpha, 22(1-2), (2009) (by invitation) |
| 55. |
T. Jacob
" Mulitskalen-Modellierung (elektro-)katalytischer Reaktionen " Bunsen-Magazin 6/2009, Deutsche Bunsen-Gesellschaft (DGB) (2009) (by invitation) |
| 54. |
I. Janowska, O. Ersen, T. Jacob, P. Vennégues, D. Bégin, M.-J. Ledoux, C. Pham-Huu
" Catalytic Unzipping of Carbon Nanotubes to Few-Layer Graphene Sheets under Microwaves Irradiation " Appl. Cat. A: General, 317, 22-30 (2009) |
| 53. |
V. Pershina, J. Anton, T. Jacob
" Electronic Structures and Properties of MAu and MOH, where M=Tl and Element 113 " Chem. Phys. Lett., 480, 157-160 (2009) |
| 52. |
W. Chen, A. L. Stottlemyer, J. G. Chen, P. Kaghazchi, T. Jacob, T. E. Madey, R. A. Bartynski
" Adsorption and Decomposition of NO on O-covered Planar and Faceted Ir(210) " Surf. Sci., 603, 3136-3144 (2009) |
| 51. |
V. Pershina, J. Anton, T. Jacob
" Theoretical Predictions of Adsorption Behavior of Elements 112 and 114 and their Homologs Hg and Pb " J. Chem. Phys., 131, 084713 (2009) |
| 50. |
P. Kaghazchi, H. Wang, W. Chen, T. E. Madey, T. Jacob
" First Principles Studies on Adsorbate-Induced Faceting of Re(1121) " Phys. Rev. B (Brief Reports), 79, 132107 (2009) |
| 49. |
S. Venkatachalam, T. Jacob
" Hydrogen Adsorption on Pd-containing Au(111) Bimetallic Surfaces " Phys. Chem. Chem. Phys. (special issue), 11, 3263-3270 (2009) (by invitation) |
| 48. |
T. Jacob
" Electrochemical Surface Faceting of Re(1121) " Electrochim. Acta (special issue), 54, 5023-5029 (2009) (by invitation) |
skip to top2008 |
| 47. |
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, 66(1), 75-69 (2008) |
| 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, 112(48), 19113-19120 (2008) |
| 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., 140, 69-80 (2008) |
| 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), 37(10), 2310-2327 (2008) (by invitation) |
| 3. |
J. A. Keith, T. Jacob,
" Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111) Electrodes " Chem. Phys. Chem., submitted (Minireview by invitation) |
| 4. |
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, p. 129-158, M. T. M. Koper, A. Wieckowski (Eds.), ISBN: 978-0-470-13116-9, John Wiley&Sons Inc., New Jersey, USA (2009) (by invitation) |
| 3. |
S. Venkatachalam, T. Jacob " Density Functional Theory Applied to Electrocatalysis " Book Chapter for Handbook of Fuel Cells: Advances in Electrocatalysis, Materials, Diagnostics and Durability, Volume 5&6, p. 133-151, W. Vielstich, H. A. Gasteiger, H. Yokokawa (Eds.), ISBN: 978-0-470-72311-1, John Wiley&Sons Ltd., Chichester, UK (2009) (by invitation) |
| 4. |
John A. Keith, T. Jacob " Modeling Electrocatalysis from First Principles " Book Chapter for Modern Aspects of Electrochemistry, Number 46: Advances in Electrocatalysis, P. Balbuena, V. Subramanian (Eds.), Springer-Verlag GmbH, Heidelberg, Germany (2009) (by invitation) |
| 5. |
T. Jacob " Electrocatalysis " Book Chapter for Catalysis: From Molecular to Reactor Design, M. Beller, A. Renken, R. A. van Santen (Eds.), (by invitation), in preparation |
| 6. |
J. A. Keith, J. Anton, T. Jacob " Modeling catalytic reactions on surfaces by Density Functional Theory " Book Chapter for Modeling heterogeneous catalytic reactions: From the molecular process to the technical system, O. Deutschmann (Ed.), Wiley-VCH, Weinheim, Germany (2009) (by invitation) |
skip to topIn Progress |
| - |
V. Pershina, A. Borschevsky, J. Anton, T. Jacob
" Trends in the Spectroscopic Properties of Gold Dimers of the 6p and 7p Elements and their Adsorption on Gold " J. Chem. Phys., submitted |
| - |
W. Gao, J. A. Keith, J. Anton, T. Jacob
" Oxidation of Formic Acid on Pt(111) surface in gas phase " Dalton Trans. (special issue), submitted (by invitation) |
| - |
P. Kaghazchi, I. Ermanoski, W. Chen, T. E. Madey, T. Jacob
" New surfaces stabilized by adsorbate--induced faceting " Nature Mat., submitted |
| - |
S. K. Shaw, A. Berná, J. M. Feliu, R. J. Nichols, T. Jacob, D. J. Schiffrin
" Role of Axially Coordinated Surface Sites for Electrochemically Controlled Carbon Monoxide Adsorption on Single Crystal Copper Electrodes " J. Am. Chem. Soc., submitted |
| - |
E. Favry, D. Wang, D. Fantauzzi, S. Su, T. Jacob, N. Alonso-Vante
" Synthesis, Electrochemical Characterization and Molecular Dynamics Studies of Surface Segregation of Platinum Nano-Alloy Electrocatalysts " Small, submitted |
