2009
371.
Jacob,
T.;
Anton,
J.;
Pershina,
V.
Electronic Structures and Properties of MAu and MOH, where M=Tl and Element 113
Chem. Phys. Lett, 480 :157-160
2009
Publisher: Elsevier
Electronic Structures and Properties of MAu and MOH, where M=Tl and Element 113
Chem. Phys. Lett, 480 :157-160
2009
Publisher: Elsevier
| DOI: | 10.1016/j.cplett.2009.08.069 |
| File: |  /fileadmin/website_uni_ulm/nawi.inst.080/publikationen/ChemPhysLett_480_157_2009.pdf |
370.
El-Deab,
M.S.;
Kibler,
L.A.;
Kolb,
D. M.
Enhanced electro-oxidation of formic acid at manganese oxide single crystalline nanorod-modified Pt electrodes
Elechrochem. Comm., 11 :776-778
2009
Enhanced electro-oxidation of formic acid at manganese oxide single crystalline nanorod-modified Pt electrodes
Elechrochem. Comm., 11 :776-778
2009
369.
Jacob,
T.;
Chen,
W.;
Madey,
T.E.;
Kaghazchi,
P.;
Wang,
H.
First Principles Studies on Adsorbate-Induced Faceting of Re(1121)
Phys. Rev. B (Brief Reports), 79 :132107
2009
First Principles Studies on Adsorbate-Induced Faceting of Re(1121)
Phys. Rev. B (Brief Reports), 79 :132107
2009
| DOI: | 10.1103/PhysRevB.79.132107 |
| File: | /fileadmin/website_uni_ulm/nawi.inst.080/publikationen/PhysRevB_79_132107_2009.pdf |
368.
Kaghazchi,
Payam;
Jacob,
Timo;
Wang,
Hao;
Chen,
Wenhua;
Madey,
Theodore E.
First-principles studies on adsorbate-induced faceting of$łess$mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"$\greater$$łess$mml:mrow$\greater$$łess$mml:mtext$\greater$Re$łess$/mml:mtext$\greater$$łess$mml:mrow$\greater$$łess$mml:mo$\greater$($łess$/mml:mo$\greater$$łess$mml:mrow$\greater$$łess$mml:mn$\greater$11$łess$/mml:mn$\greater$$łess$mml:mover accent="true"$\greater$$łess$mml:mn$\greater$2$łess$/mml:mn$\greater$$łess$mml:mo stretchy="false"$\greater$\textasciimacron$łess$/mml:mo$\greater$$łess$/mml:mover$\greater$$łess$mml:mn$\greater$1$łess$/mml:mn$\greater$$łess$/mml:mrow$\greater$$łess$mml:mo$\greater$)$łess$/mml:mo$\greater$$łess$/mml:mrow$\greater$$łess$/mml:mrow$\greater$$łess$/mml:math$\greater$
Physical Review B, 79 (13)
April 2009
Publisher: American Physical Society (APS)
First-principles studies on adsorbate-induced faceting of$łess$mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"$\greater$$łess$mml:mrow$\greater$$łess$mml:mtext$\greater$Re$łess$/mml:mtext$\greater$$łess$mml:mrow$\greater$$łess$mml:mo$\greater$($łess$/mml:mo$\greater$$łess$mml:mrow$\greater$$łess$mml:mn$\greater$11$łess$/mml:mn$\greater$$łess$mml:mover accent="true"$\greater$$łess$mml:mn$\greater$2$łess$/mml:mn$\greater$$łess$mml:mo stretchy="false"$\greater$\textasciimacron$łess$/mml:mo$\greater$$łess$/mml:mover$\greater$$łess$mml:mn$\greater$1$łess$/mml:mn$\greater$$łess$/mml:mrow$\greater$$łess$mml:mo$\greater$)$łess$/mml:mo$\greater$$łess$/mml:mrow$\greater$$łess$/mml:mrow$\greater$$łess$/mml:math$\greater$
Physical Review B, 79 (13)
April 2009
Publisher: American Physical Society (APS)
| DOI: | 10.1103/physrevb.79.132107 |
| File: | https://doi.org/10.1103%2Fphysrevb.79.132107 |
367.
Venkatachalam,
Sudha;
Jacob,
Timo
Hydrogen adsorption on Pd-containing Au(111) bimetallic surfaces
Physical Chemistry Chemical Physics, 11 (17) :3263
2009
Publisher: Royal Society of Chemistry (RSC)
Hydrogen adsorption on Pd-containing Au(111) bimetallic surfaces
Physical Chemistry Chemical Physics, 11 (17) :3263
2009
Publisher: Royal Society of Chemistry (RSC)
| DOI: | 10.1039/b900250b |
| File: | https://doi.org/10.1039%2Fb900250b |
366.
Jacob,
T.
Mulitskalen-Modellierung (elektro-)katalytischer Reaktionen
Bunsen-Magazin, Deutsche Bunsen-Gesellschaft (DGB), 6
2009
Mulitskalen-Modellierung (elektro-)katalytischer Reaktionen
Bunsen-Magazin, Deutsche Bunsen-Gesellschaft (DGB), 6
2009
| File: | /fileadmin/website_uni_ulm/nawi.inst.080/publikationen/BunsenMagazin_Aspekte_2009.pdf |
365.
Kibler,
L.A.;
Köntje,
C.;
Kolb,
D. M.
Pd deposition onto Au(111) from nitrate solution
Electrochim. Acta, 54 :3830-3834
2009
Pd deposition onto Au(111) from nitrate solution
Electrochim. Acta, 54 :3830-3834
2009
364.
Pajkossy,
T.;
Kolb,
D. M.
The interfacial capacitance of Rh(111) in HCl solutions
Electrochim. Acta, 54 :3594-3599
2009
The interfacial capacitance of Rh(111) in HCl solutions
Electrochim. Acta, 54 :3594-3599
2009
363.
Pershina,
V.;
Anton,
J.;
Jacob,
T.
Theoretical predictions of adsorption behavior of elements 112 and 114 and their homologs Hg and Pb
The Journal of Chemical Physics, 131 (8) :084713
August 2009
Publisher: AIP Publishing
Theoretical predictions of adsorption behavior of elements 112 and 114 and their homologs Hg and Pb
The Journal of Chemical Physics, 131 (8) :084713
August 2009
Publisher: AIP Publishing
| DOI: | 10.1063/1.3212449 |
| File: | https://doi.org/10.1063%2F1.3212449 |
2008
362.
Jacob,
Timo
Ab Initio Atomistic Thermodynamics for Fuel Cell Catalysis
Fuel Cell Catalysis
Page 129—158
Publisher: John Wiley & Sons, Inc.
2008
129—158
Ab Initio Atomistic Thermodynamics for Fuel Cell Catalysis
Fuel Cell Catalysis
Page 129—158
Publisher: John Wiley & Sons, Inc.
2008
129—158
| DOI: | 10.1002/9780470463772.ch5 |
| File: | https://doi.org/10.1002%2F9780470463772.ch5 |
361.
Pajkossy,
T.;
Kolb,
D. M.
Anion-adsorption related frequency-dependent double layer capacitance of the platinum group metals in the double layer region
Electrochim. Acta, 53 :7403-7409
2008
Anion-adsorption related frequency-dependent double layer capacitance of the platinum group metals in the double layer region
Electrochim. Acta, 53 :7403-7409
2008
360.
Jacob,
T.;
Kaghazchi,
P.;
Simeone,
F. C.;
Soliman,
K. A.;
Kibler,
L.A.
Bridging the Gap between Nanoparticles and Single-Crystal Surfaces
Faraday Diss., 140 :69-80
2008
Bridging the Gap between Nanoparticles and Single-Crystal Surfaces
Faraday Diss., 140 :69-80
2008
| DOI: | 10.1039/B802919A |
| File: | /fileadmin/website_uni_ulm/nawi.inst.080/publikationen/FD140_rev.pdf |
359.
Jacob,
T.;
Wiltner,
A.;
Linsmeier,
C.
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
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
| DOI: | 10.1063/1.2971177 |
| File: | /fileadmin/website_uni_ulm/nawi.inst.080/publikationen/JCP_129_084704_2008.pdf |
358.
Järvi,
T. T.;
Kuronen,
A.;
Hakala,
M.;
Duin,
A. C.T.;
Goddard,
W. A.;
Jacob,
T.
Development of a ReaxFF description for gold
The European Physical Journal B, 66 (1) :75—79
September 2008
Publisher: Springer Science and Business Media LLC
Development of a ReaxFF description for gold
The European Physical Journal B, 66 (1) :75—79
September 2008
Publisher: Springer Science and Business Media LLC
| DOI: | 10.1140/epjb/e2008-00378-3 |
| File: | https://doi.org/10.1140%2Fepjb%2Fe2008-00378-3 |
357.
Piskunov,
Sergei;
Heifets,
Eugene;
Jacob,
Timo;
Kotomin,
Eugene A.;
Ellis,
Donald E.;
Spohr,
Eckhard
Electronic structure and thermodynamic stability of LaMnO3 and La_(1-x)Sr_xMnO_3(001) surfaces: Ab initio calculations
Physical Review B, 78 (12)
September 2008
Publisher: American Physical Society (APS)
Electronic structure and thermodynamic stability of LaMnO3 and La_(1-x)Sr_xMnO_3(001) surfaces: Ab initio calculations
Physical Review B, 78 (12)
September 2008
Publisher: American Physical Society (APS)
| DOI: | 10.1103/physrevb.78.121406 |
| File: | https://doi.org/10.1103%2Fphysrevb.78.121406 |
356.
Jacob,
T.;
Ermanoski,
I.;
Madey,
T.E.;
Kaghazchi,
P.;
Wang,
H.
First Principle Studies on Oxygen-Induced Faceting of Ir(210)
ACS Nano, 2 :1280-1288
2008
First Principle Studies on Oxygen-Induced Faceting of Ir(210)
ACS Nano, 2 :1280-1288
2008
| DOI: | 10.1021/nn800210v |
| File: | /fileadmin/website_uni_ulm/nawi.inst.080/publikationen/ACS_Nano_2_1280_2008.pdf |
355.
Venkatachalam,
Sudha;
Kaghazchi,
Payam;
Kibler,
Ludwig A.;
Kolb,
Dieter M.;
Jacob,
Timo
First principles studies of the potential-induced lifting of the Au(100) surface reconstruction
Chemical Physics Letters, 455 (1-3) :47—51
March 2008
Publisher: Elsevier BV
First principles studies of the potential-induced lifting of the Au(100) surface reconstruction
Chemical Physics Letters, 455 (1-3) :47—51
March 2008
Publisher: Elsevier BV
| DOI: | 10.1016/j.cplett.2008.02.058 |
| File: | https://doi.org/10.1016%2Fj.cplett.2008.02.058 |
354.
Kaghazchi,
Payam;
Jacob,
Timo;
Ermanoski,
Ivan;
Chen,
Wenhua;
Madey,
Theodore E.
First-Principles Studies on Oxygen-Induced Faceting of Ir(210)
ACS Nano, 2 (6) :1280—1288
June 2008
Publisher: American Chemical Society (ACS)
First-Principles Studies on Oxygen-Induced Faceting of Ir(210)
ACS Nano, 2 (6) :1280—1288
June 2008
Publisher: American Chemical Society (ACS)
| DOI: | 10.1021/nn800210v |
| File: | https://doi.org/10.1021%2Fnn800210v |
353.
Pershina,
V.;
Anton,
J.;
Jacob,
T.
Fully relativistic density-functional-theory calculations of the electronic structures of$łess$mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"$\greater$$łess$mml:mrow$\greater$$łess$mml:mi$\greater$M$łess$/mml:mi$\greater$$łess$mml:msub$\greater$$łess$mml:mi mathvariant="normal"$\greater$O$łess$/mml:mi$\greater$$łess$mml:mn$\greater$4$łess$/mml:mn$\greater$$łess$/mml:msub$\greater$$łess$/mml:mrow$\greater$$łess$/mml:math$\greater$($łess$mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"$\greater$$łess$mml:mrow$\greater$$łess$mml:mi$\greater$M$łess$/mml:mi$\greater$$łess$mml:mo$\greater$=$łess$/mml:mo$\greater$$łess$mml:mi mathvariant="normal"$\greater$Ru$łess$/mml:mi$\greater$$łess$/mml:mrow$\greater$$łess$/mml:math$\greater$, Os, and element 108, Hs) and prediction of physisorption
Physical Review A, 78 (3)
September 2008
Publisher: American Physical Society (APS)
Fully relativistic density-functional-theory calculations of the electronic structures of$łess$mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"$\greater$$łess$mml:mrow$\greater$$łess$mml:mi$\greater$M$łess$/mml:mi$\greater$$łess$mml:msub$\greater$$łess$mml:mi mathvariant="normal"$\greater$O$łess$/mml:mi$\greater$$łess$mml:mn$\greater$4$łess$/mml:mn$\greater$$łess$/mml:msub$\greater$$łess$/mml:mrow$\greater$$łess$/mml:math$\greater$($łess$mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"$\greater$$łess$mml:mrow$\greater$$łess$mml:mi$\greater$M$łess$/mml:mi$\greater$$łess$mml:mo$\greater$=$łess$/mml:mo$\greater$$łess$mml:mi mathvariant="normal"$\greater$Ru$łess$/mml:mi$\greater$$łess$/mml:mrow$\greater$$łess$/mml:math$\greater$, Os, and element 108, Hs) and prediction of physisorption
Physical Review A, 78 (3)
September 2008
Publisher: American Physical Society (APS)
| DOI: | 10.1103/physreva.78.032518 |
| File: | https://doi.org/10.1103%2Fphysreva.78.032518 |
352.
Jacob,
T.;
Anton,
J.;
Pershina,
V.
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
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
| DOI: | 10.1103/PhysRevA.78.032518 |
| File: | /fileadmin/website_uni_ulm/nawi.inst.080/publikationen/PRA_78_032518_2008.pdf |
351.
Renner,
F.U.;
Stierle,
A.;
Dosch,
H.;
Kolb,
D. M.;
Lee,
T.L.;
Zegenhagen,
J.
In situ x-ray diffraction study of the initial dealloying and passivation of Cu3Au(111) during anodic dissolution
Phys. Rev. B, 77 :235433-235442
2008
In situ x-ray diffraction study of the initial dealloying and passivation of Cu3Au(111) during anodic dissolution
Phys. Rev. B, 77 :235433-235442
2008
350.
Sanz-Navarro,
Carlos F.;
Åstrand,
Per-Olof;
Chen,
De;
Rønning,
Magnus;
Duin,
Adri C. T.;
Jacob,
Timo;
Goddard,
William A.
Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets
The Journal of Physical Chemistry A, 112 (7) :1392—1402
January 2008
Publisher: American Chemical Society (ACS)
Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets
The Journal of Physical Chemistry A, 112 (7) :1392—1402
January 2008
Publisher: American Chemical Society (ACS)
| DOI: | 10.1021/jp074806y |
| File: | https://doi.org/10.1021%2Fjp074806y |
349.
Madey,
Theodore E.;
Chen,
Wenhua;
Wang,
Hao;
Kaghazchi,
Payam;
Jacob,
Timo
Nanoscale surface chemistry over faceted substrates: structure, reactivity and nanotemplates
Chemical Society Reviews, 37 (10) :2310
2008
Publisher: Royal Society of Chemistry (RSC)
Nanoscale surface chemistry over faceted substrates: structure, reactivity and nanotemplates
Chemical Society Reviews, 37 (10) :2310
2008
Publisher: Royal Society of Chemistry (RSC)
| DOI: | 10.1039/b719551f |
| File: | https://doi.org/10.1039%2Fb719551f |
348.
Manolova,
M.;
Schweizer,
M.;
Kolb,
D. M.
Potential-induced structure transitions in self-assembled monolayers: II. Propanethiol on Au(100)
Surface Sci., 602 :3303-3307
2008
Potential-induced structure transitions in self-assembled monolayers: II. Propanethiol on Au(100)
Surface Sci., 602 :3303-3307
2008
347.
Lu,
Jin-Yong;
Keith,
John A.;
Shen,
Wei-Zheng;
Schürmann,
Markus;
Preut,
Hans;
Jacob,
Timo;
Arndt,
Hans-Dieter
Regioselective De Novo Synthesis of Cyanohydroxypyridines with a Concerted Cycloaddition Mechanism
Journal of the American Chemical Society, 130 (40) :13219—13221
October 2008
Publisher: American Chemical Society (ACS)
Regioselective De Novo Synthesis of Cyanohydroxypyridines with a Concerted Cycloaddition Mechanism
Journal of the American Chemical Society, 130 (40) :13219—13221
October 2008
Publisher: American Chemical Society (ACS)
| DOI: | 10.1021/ja804078v |
| File: | https://doi.org/10.1021%2Fja804078v |