Associate Professorship of Theoretical Chemistry (2008 — 2024) - Research output

2007

Density functional modeling of reverse hydrogen spillover on zeolite-supported tetrairidium clusters

Petrova, G. P., Vayssilov, G. N. & Rösch, N., 27 Aug 2007, In: Chemical Physics Letters. 444, 4-6, p. 215-219 5 p.

Research output: Contribution to journal › Article › peer-review

33 Scopus citations

Density functional study of hydrogen adsorption on tetrairidium supported on hydroxylated and dehydroxylated zeolite surfaces

Petrova, G. P., Vayssilov, G. N. & Rösch, N., 4 Oct 2007, In: Journal of Physical Chemistry C. 111, 39, p. 14484-14492 9 p.

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Electronic Structures of Metal Clusters and Cluster Compounds

Rösch, N. & Pacchioni, G., 30 Dec 2007, Clusters and Colloids: From Theory to Applications. Wiley Blackwell, p. 5-88 84 p.

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

3 Scopus citations

First hybrid embedding scheme for polar covalent materials using an extended border region to minimize boundary effects on the quantum region

Shor, A. M., Shor, E. A. I., Nasluzov, V. A., Vayssilov, G. N. & Rösch, N., Nov 2007, In: Journal of Chemical Theory and Computation. 3, 6, p. 2290-2300 11 p.

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Influence of single impurity atoms on the structure, electronic, and magnetic properties of Ni₅ clusters

Petkov, P. S., Vayssilov, G. N., Krüger, S. & Rösch, N., 22 Mar 2007, In: Journal of Physical Chemistry A. 111, 11, p. 2067-2076 10 p.

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Linear response formalism for the Douglas-Kroll-Hess approach to the Dirac-Kohn-Sham problem: First- and second-order nuclear displacement derivatives of the energy

Matveev, A. V., Nasluzov, V. A. & Rösch, N., 1 Dec 2007, In: International Journal of Quantum Chemistry. 107, 15, p. 3236-3249 14 p.

Research output: Contribution to journal › Article › peer-review

26 Scopus citations

Microscopic models of PdZn alloy catalysts: Structure and reactivity in methanol decomposition

Neyman, K. M., Lim, K. H., Chen, Z. X., Moskaleva, L. V., Bayer, A., Reindl, A., Borgmann, D., Denecke, R., Steinrück, H. P. & Rösch, N., 2007, In: Physical Chemistry Chemical Physics. 9, 27, p. 3470-3482 13 p.

Research output: Contribution to journal › Review article › peer-review

98 Scopus citations

Modeling metal adsorption at amorphous silica: Gold atoms and dimers as example

Lim, K. H., Zakharieva, O., Shor, A. M. & Rösch, N., 27 Aug 2007, In: Chemical Physics Letters. 444, 4-6, p. 280-286 7 p.

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Optical spectra of Cu, Ag, and Au monomers and dimers at regular sites and oxygen vacancies of the MgO(001) surface. A systematic time-dependent density functional study using embedded cluster models

Bosko, S. I., Moskaleva, L. V., Matveev, A. V. & Rösch, N., 26 Jul 2007, In: Journal of Physical Chemistry A. 111, 29, p. 6870-6880 11 p.

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Response to geometric distortions from atom-based relativistic projection on electronic states

Matveev, A. V. & Rösch, N., 2007, Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007). 2 ed. American Institute of Physics Inc., p. 252-255 4 p. (AIP Conference Proceedings; vol. 963, no. 2).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Reverse hydrogen spillover onto zeolite-supported metal clusters: An embedded cluster density functional study of models M₆ (M = Rh, Ir, or Au)

Shor, E. A. I., Nasluzov, V. A., Shor, A. M., Vayssilov, G. N. & Rösch, N., 23 Aug 2007, In: Journal of Physical Chemistry C. 111, 33, p. 12340-12351 12 p.

Research output: Contribution to journal › Article › peer-review

60 Scopus citations

Structure and optical properties of Na clusters deposited on MgO(001)

Bär, M., Moskaleva, L. V., Winkler, M., Reinhard, P. G., Rösch, N. & Suraud, E., Dec 2007, In: European Physical Journal D. 45, 3, p. 507-514 8 p.

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Structure of rhodamine 6G-DNA complexes from molecular dynamics simulations

Ivanova, A., Jezierski, G., Vladimirov, E. & Rösch, N., Nov 2007, In: Biomacromolecules. 8, 11, p. 3429-3438 10 p.

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

The structure of LNA:DNA hybrids from molecular dynamics simulations: The effect of locked nucleotides

Ivanova, A. & Rösch, N., 27 Sep 2007, In: Journal of Physical Chemistry A. 111, 38, p. 9307-9319 13 p.

Research output: Contribution to journal › Article › peer-review

33 Scopus citations

Unusual carbonyl-nitrosyl complexes of Rh²⁺ in Rh-ZSM-5: A combined FTIR spectroscopy and computational study

Ivanova, E., Mihaylov, M., Aleksandrov, H. A., Daturi, M., Thibault-Starzyk, F., Vayssilov, G. N., Rösch, N. & Hadjiivanov, K. I., 19 Jul 2007, In: Journal of Physical Chemistry C. 111, 28, p. 10412-10418 7 p.

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

2006

A density functional study of uranyl monocarboxylates

Schlosser, F., Krüger, S. & Rösch, N., 20 Feb 2006, In: Inorganic Chemistry. 45, 4, p. 1480-1490 11 p.

Research output: Contribution to journal › Article › peer-review

52 Scopus citations

Adsorption of acrolein on single-crystal surfaces of silver: Density functional studies

Lim, K. H., Chen, Z. X., Neyman, K. M. & Rösch, N., 10 Mar 2006, In: Chemical Physics Letters. 420, 1-3, p. 60-64 5 p.

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Adsorption of Cu ₄, Ag ₄ and Au ₄ particles on the regular MgO(0 0 1) surface: A density functional study using embedded cluster models

Inntam, C., Moskaleva, L. V., Yudanov, I. V., Neyman, K. M. & Rösch, N., 10 Jan 2006, In: Chemical Physics Letters. 417, 4-6, p. 515-520 6 p.

Research output: Contribution to journal › Article › peer-review

36 Scopus citations

Adsorption of dimers and trimers of Cu, Ag, and Au on regular sites and oxygen vacancies of the MgO(001) surface: A density functional study using embedded cluster models

Inntam, C., Moskaleva, L. V., Neyman, K. M., Nasluzov, V. A. & Rösch, N., Jan 2006, In: Applied Physics A: Materials Science and Processing. 82, 1 SPEC. ISS., p. 181-189 9 p.

Research output: Contribution to journal › Article › peer-review

53 Scopus citations

C-O bond scission of methoxide on Pd nanoparticles: A density functional study

Yudanov, I. V., Neyman, K. M. & Rösch, N., 2006, In: Physical Chemistry Chemical Physics. 8, 20, p. 2396-2401 6 p.

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Comparative theoretical study of formaldehyde decomposition on PdZn, Cu, and Pd surfaces

Lim, K. H., Chen, Z. X., Neyman, K. M. & Rösch, N., 3 Aug 2006, In: Journal of Physical Chemistry B. 110, 30, p. 14890-14897 8 p.

Research output: Contribution to journal › Article › peer-review

101 Scopus citations

Density-functional model cluster studies of EPR g tensors of F _s ⁺ centers on the surface of MgO

Di Valentin, C., Neyman, K. M., Risse, T., Sterrer, M., Fischbach, E., Freund, H. J., Nasluzov, V. A., Pacchioni, G. & Rösch, N., 2006, In: Journal of Chemical Physics. 124, 4, 044708.

Research output: Contribution to journal › Article › peer-review

41 Scopus citations

Destabilization of adsorbed CO on the Pd(1 1 1) surface by subsurface carbon: Density functional studies

Lim, K. H., Neyman, K. M. & Rösch, N., 4 Dec 2006, In: Chemical Physics Letters. 432, 1-3, p. 184-189 6 p.

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Electronic properties of thin Zn layers on Pd(1 1 1) during growth and alloying

Bayer, A., Flechtner, K., Denecke, R., Steinrück, H. P., Neyman, K. M. & Rösch, N., 1 Jan 2006, In: Surface Science. 600, 1, p. 78-94 17 p.

Research output: Contribution to journal › Article › peer-review

97 Scopus citations

Heterolytic dissociation and recombination of H₂ over Zn,H-ZSM-5 zeolites-A density functional model study

Aleksandrov, H. A., Vayssilov, G. N. & Rösch, N., 18 Aug 2006, In: Journal of Molecular Catalysis A: Chemical. 256, 1-2, p. 149-155 7 p.

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

Modeling adsorption of the uranyl dication on the hydroxylated α-Al ₂O ₃(0001) surface in an aqueous medium. Density functional study

Moskaleva, L. V., Nasluzov, V. A. & Rösch, N., 28 Feb 2006, In: Langmuir. 22, 5, p. 2141-2145 5 p.

Research output: Contribution to journal › Article › peer-review

53 Scopus citations

Molecular-dynamics simulations of pyronine 6G and rhodamine 6G dimers in aqueous solution

Chuichay, P., Vladimirov, E., Siriwong, K., Hannongbua, S. & Rösch, N., Sep 2006, In: Journal of Molecular Modeling. 12, 6, p. 885-896 12 p.

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Structure, stability, electronic and magnetic properties of Ni₄ clusters containing impurity atoms

St. Petkov, P., Vayssilov, G. N., Krüger, S. & Rösch, N., 2006, In: Physical Chemistry Chemical Physics. 8, 11, p. 1282-1291 10 p.

Research output: Contribution to journal › Article › peer-review

21 Scopus citations

Surface composition of materials used as catalysts for methanol steam reforming: A theoretical study

Lim, K. H., Moskaleva, L. V. & Rösch, N., 11 Aug 2006, In: ChemPhysChem. 7, 8, p. 1802-1812 11 p.

Research output: Contribution to journal › Article › peer-review

Open Access

28 Scopus citations

Systematic DFT study of gas phase and solvated uranyl and neptunyl complexes [AnO₂X₄]ⁿ (An = U, Np; X = F, Cl, OH, n = -2; X = H₂O, n = +2)

García-Hernández, M., Willnauer, C., Krüger, S., Moskaleva, L. V. & Rösch, N., 6 Feb 2006, In: Inorganic Chemistry. 45, 3, p. 1356-1366 11 p.

Research output: Contribution to journal › Article › peer-review

44 Scopus citations

The heat of formation of gaseous PuO₂²⁺ from relativistic density functional calculations

Moskaleva, L. V., Matveev, A. V., Dengler, J. & Rösch, N., 2006, In: Physical Chemistry Chemical Physics. 8, 32, p. 3767-3773 7 p.

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

The IMOMM (Integrated Molecular Orbitals/Molecular Mechanics) approach for ligand-stabilized metal clusters. Comparison to full density functional calculations for the model thiolate cluster Cu₁₃(SCH ₂CH₃)₈

Genest, A., Woiterski, A., Krüger, S., Shor, A. M. & Rösch, N., 2006, In: Journal of Chemical Theory and Computation. 2, 1, p. 47-58 12 p.

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Two hydrogen ligands on tetrairidium clusters: A relativistic density functional study

Krüger, S., Bussai, C., Genest, A. & Rösch, N., 2006, In: Physical Chemistry Chemical Physics. 8, 29, p. 3391-3398 8 p.

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Unexpected structural preference for aggregates with metallophilic Ag- - -Au contacts in (trimethylphosphine)silver(I) and -gold(I) phenylethynyl complexes. An experimental and theoretical study

Schuster, O., Monkowius, U., Schmidbaur, H., Ray, R. S., Krüger, S. & Rösch, N., 13 Feb 2006, In: Organometallics. 25, 4, p. 1004-1011 8 p.

Research output: Contribution to journal › Article › peer-review

64 Scopus citations

2005

Adsorption of carbon on Pd clusters of nanometer size: A first-principles theoretical study

Neyman, K. M., Inntam, C., Gordienko, A. B., Yudanov, I. V. & Rösch, N., May 2005, In: Journal of Chemical Physics. 122, 17, 174705.

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

CO adsorption on Ni₄ and Ni₈ clusters deposited on regular and defect sites of the MgO(0 0 1) surface

Vitto, A. D., Giordano, L., Pacchioni, G. & Rösch, N., 20 Jan 2005, In: Surface Science. 575, 1-2, p. 103-114 12 p.

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Comparison of all sites for Ti substitution in zeolite TS-1 by an accurate embedded-cluster method

Deka, R. C., Nasluzov, V. A., Ivanova Shor, E. A., Shor, A. M., Vayssilov, G. N. & Rösch, N., 29 Dec 2005, In: Journal of Physical Chemistry B. 109, 51, p. 24304-24310 7 p.

Research output: Contribution to journal › Article › peer-review

53 Scopus citations

Effect of steps on the decomposition of CH₃O at PdZn alloy surfaces

Chen, Z. X., Lim, K. H., Neyman, K. M. & Rösch, N., 17 Mar 2005, In: Journal of Physical Chemistry B. 109, 10, p. 4568-4574 7 p.

Research output: Contribution to journal › Article › peer-review

50 Scopus citations

Effects of the aluminum content of a zeolite framework: A DFT/MM hybrid approach based on cluster models embedded in an elastic polarizable environment

Shor, E. A. I., Shor, A. M., Nasluzov, V. A., Vayssilov, G. N. & Rösch, N., 2005, In: Journal of Chemical Theory and Computation. 1, 3, p. 459-471 13 p.

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

Efficient treatment of the Hartree interaction in the relativistic Kohn-Sham problem

Matveev, A. V., Majumder, S. & Rösch, N., 2005, In: Journal of Chemical Physics. 123, 16, 164104.

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Gold atoms and dimers on amorphous SiO₂: Calculation of optical properties and cavity ringdown spectroscopy measurements

Del Vitto, A., Pacchioni, G., Lim, K. H., Rösch, N., Antonietti, J. M., Michalski, M., Heiz, U. & Jones, H., 27 Oct 2005, In: Journal of Physical Chemistry B. 109, 42, p. 19876-19884 9 p.

Research output: Contribution to journal › Article › peer-review

48 Scopus citations

29 Scopus citations

Optical absorption spectrum of gold atoms deposited on SiO ₂ from cavity ringdown spectroscopy

Antonietti, J. M., Michalski, M., Heiz, U., Jones, H., Lim, K. H., Rösch, N., Vitto, A. D. & Pacchioni, G., 3 Jun 2005, In: Physical Review Letters. 94, 21, 213402.

Research output: Contribution to journal › Article › peer-review

77 Scopus citations

Reverse hydrogen spillover in supported subnanosize clusters of the metals of groups 8 to 11. A computational model study

Vayssilov, G. N. & Rösch, N., 7 Dec 2005, In: Physical Chemistry Chemical Physics. 7, 23, p. 4019-4026 8 p.

Research output: Contribution to journal › Article › peer-review

53 Scopus citations

Single d-metal atoms on F_s and F_s⁺ defects of MgO(001): A theoretical study across the periodic table

Neyman, K. M., Inntam, C., Matveev, A. V., Nasluzov, V. A. & Rösch, N., 24 Aug 2005, In: Journal of the American Chemical Society. 127, 33, p. 11652-11660 9 p.

Research output: Contribution to journal › Article › peer-review

80 Scopus citations

The cluster Ir₄ and its interaction with a hydrogen impurity. A density functional study

Bussai, C., Krüger, S., Vayssilov, G. N. & Rösch, N., 7 Jul 2005, In: Physical Chemistry Chemical Physics. 7, 13, p. 2656-2663 8 p.

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

The heat of formation of the uranyl dication: Theoretical evaluation based on relativistic density functional calculations

Moskaleva, L. V., Matveev, A. V., Krüger, S. & Rösch, N., 23 Dec 2005, In: Chemistry - A European Journal. 12, 2, p. 629-634 6 p.

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Theoretical investigation of Zn-containing species in pores of ZSM-5 zeolites

Aleksandrov, H. A., Vayssilov, G. N. & Rösch, N., 2005, In: Studies in Surface Science and Catalysis. 158 A, p. 593-600 8 p.

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Associate Professorship of Theoretical Chemistry (2008 — 2024)

Research output

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