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

2007

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

Lewis base interaction with gallium hydrides: A computational study

Moskaleva, L. V. & Rösch, N., 15 Nov 2005, In: Inorganica Chimica Acta. 358, 14, p. 4163-4171 9 p.

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

Model density approach to the Kohn-Sham problem: Efficient extension of the density fitting technique

Birkenheuer, U., Gordienko, A. B., Nasluzov, V. A., Fuchs-Rohr, M. K. & Rösch, N., 20 Apr 2005, In: International Journal of Quantum Chemistry. 102, 5 SPEC. ISS., p. 743-761 19 p.

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

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

2004

Adsorption of d-metal atoms on the regular MgO(001) surface: Density functional study of cluster models embedded in an elastic polarizable environment

Neyman, K. M., Inntam, C., Nasluzov, V. A., Kosarev, R. & Rösch, N., Mar 2004, In: Applied Physics A: Materials Science and Processing. 78, 6, p. 823-828 6 p.

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

84 Scopus citations

CH₃O decomposition on PdZn(111), Pd(111), and Cu(111). A theoretical study

Chen, Z. X., Neyman, K. M., Lim, K. H. & Rösch, N., 14 Sep 2004, In: Langmuir. 20, 19, p. 8068-8077 10 p.

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

144 Scopus citations

Computational study of model Pd-Zn nanoclusters and their adsorption complexes with CO molecules

Neyman, K. M., Sahnoun, R., Inntam, C., Hengrasmee, S. & Rösch, N., 29 Apr 2004, In: Journal of Physical Chemistry B. 108, 17, p. 5424-5430 7 p.

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

60 Scopus citations

Density functional study of methoxide decomposition on PdZn(100)

Chen, Z. X., Lim, K. H., Neyman, K. M. & Rösch, N., 21 Sep 2004, In: Physical Chemistry Chemical Physics. 6, 18, p. 4499-4504 6 p.

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

29 Scopus citations

Density functional study of Pd nanoparticles with subsurface impurities of light element atoms

Yudanov, I. V., Neyman, K. M. & Rösch, N., 7 Jan 2004, In: Physical Chemistry Chemical Physics. 6, 1, p. 116-123 8 p.

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

101 Scopus citations

Efficient symmetry treatment for the nonrelativistic and relativistic molecular Kohn-Sham problem. The symmetry module of the program ParaGauss

Matveev, A. V., Mayer, M. & Rösch, N., 1 Jul 2004, In: Computer Physics Communications. 160, 2, p. 91-119 29 p.

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

19 Scopus citations

Elastic polarizable environment cluster embedding approach for water adsorption on the α-Al₂O₃(0001) surface. A density functional study

Moskaleva, L. V., Nasluzov, V. A., Chen, Z. X. & Rösch, N., 21 Sep 2004, In: Physical Chemistry Chemical Physics. 6, 18, p. 4505-4513 9 p.

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

17 Scopus citations

Electronic structure and screening dynamics of ethene on single-domain Si(001) from resonant inelastic x-ray scattering

Föhlisch, A., Hennies, F., Wurth, W., Witkowski, N., Nagasono, M., Piancastelli, M. N., Moskaleva, L. V., Neyman, K. M. & Rösch, N., Apr 2004, In: Physical Review B - Condensed Matter and Materials Physics. 69, 15, p. 153408-1-153408-4 153408.

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

Open Access

5 Scopus citations

Environmental Fluctuations Facilitate Electron-Hole Transfer from Guanine to Adenine in DNA φ Stacks

Voityuk, A. A., Siriwong, K. & Rösch, N., 23 Jan 2004, In: Angewandte Chemie International Edition in English. 43, 5, p. 624-627 4 p.

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

119 Scopus citations

Free and zeolite-supported hexarhodium clusters with light impurity atoms

Vayssilov, G. N. & Rösch, N., 8 Jan 2004, In: Journal of Physical Chemistry B. 108, 1, p. 180-192 13 p.

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

24 Scopus citations

Gold-Thiolate Clusters: A Relativistic Density Functional Study of the Model Species Au₁₃(SR)_n, R = H, CH₃, n = 4, 6, 8

Genest, A., Krüger, S., Rösch, N. & Gordienko, A. B., Dec 2004, In: Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 59, 11-12, p. 1585-1599 15 p.

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

10 Scopus citations

Role of solvation in the reduction of the uranyl dication by water: A density functional study

Moskaleva, L. V., KrUger, S., Spörl, A. & Rösch, N., 15 Jun 2004, In: Inorganic Chemistry. 43, 13, p. 4080-4090 11 p.

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

69 Scopus citations

Superexchange pathways in charge transfer through a DNA π-stack

Voityuk, A. A. & Rösch, N., 2004, In: Israel Journal of Chemistry. 44, 1-3, p. 109-117 9 p.

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

6 Scopus citations

Theoretical investigation of the coordination of N₂ ligands to the cluster Ni₃

Aleksandrov, H. A., Vayssilov, G. N. & Rösch, N., 22 Jul 2004, In: Journal of Physical Chemistry A. 108, 29, p. 6127-6144 18 p.

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

6 Scopus citations

Associate Professorship of Theoretical Chemistry (2008 — 2024)

Research output

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