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1

Stability of Main-Group Element-Centered Gold Cluster Cations

Haeberlen, Oliver D., Schmidbaur, Hubert, Roesch, Notker

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 1.04 MB

english, 1994

2

ChemInform Abstract: Density Functional Studies of Alkali-Exchanged Zeolites. Cation Location at Six-Rings of Different Aluminum Content.

Georgi N. Vayssilov, Markus Staufer, Thomas Belling, Konstantin M. Neyman, Helmut Knoezinger, Notker Roesch

Journal:

Year:

1999

File:

PDF, 25 KB

1999

3

Mechanism of Olefin Epoxidation by Transition Metal Peroxo Compounds

Notker Roesch, Cristiana Di Valentin, Ilya V. Yudanov

Journal:

Year:

2003

File:

PDF, 51 KB

2003

4

Relativistic Density Functional Study of the Dinuclear Uranyl Complex [(UO2)2 (μ2-OH)2Cl2(H2O)4] in Its Crystalline Environment.

Florian Schlosser, Sven Krueger, Notker Roesch

Journal:

Year:

2003

File:

PDF, 52 KB

2003

5

Density Functional Study of Pd Nanoparticles with Subsurface Impurities of Light Element Atoms.

Hya V. Yudanov, Konstantin M. Neyman, Notker Roesch

Journal:

Year:

2004

File:

PDF, 51 KB

2004

6

Role of Solvation in the Reduction of the Uranyl Dication by Water: A Density Functional Study

Lyudmila V. Moskaleva, Sven Krueger, Andreas Spoerl, Notker Roesch

Journal:

Year:

2004

File:

PDF, 51 KB

2004

7

Olefin Epoxidation with Inorganic Peroxides. Solutions to Four Long-Standing Controversies on the Mechanism of Oxygen Transfer

Dirk V. Deubel, Gernot Frenking, Philip Gisdakis, Wolfgang A. Herrmann, Notker Roesch, Joerg Sundermeyer

Journal:

Year:

2004

File:

PDF, 7 KB

2004

8

ChemInform Abstract: DFT Studies of Palladium Model Catalysts: Structure and Size Effects

Ilya V. Yudanov, Alexander Genest, Notker Roesch

Journal:

Year:

2012

File:

PDF, 18 KB

2012

9

Optical spectra of transition-metal carbonyls: chromium hexacarbonyl, iron pentacarbonyl, and nickel tetracarbonyl

Kotzian, Manfred, Roesch, Notker, Schroeder, Hartmut, Zerner, Michael C.

Journal:

Journal of the American Chemical Society

Year:

1989

Language:

english

File:

PDF, 1.14 MB

english, 1989

10

Design of rigid donor-acceptor systems with a low-lying charge-transfer state: an INDO model study of barrelene-based compounds

Fox, Thomas, Kotzian, Manfred, Roesch, Notker

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 2.01 MB

english, 1993

11

Carbonylated Nickel Clusters: From Molecules to Metals

Pacchioni, Gianfranco, Roesch, Notker

Journal:

Accounts of Chemical Research

Year:

1995

Language:

english

File:

PDF, 962 KB

english, 1995

12

Effect of phosphine substituents in gold(I) complexes: a theoretical study of MeAuPR3, R = H, Me, Ph

Haeberlen, Oliver D., Roesch, Notker

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 456 KB

english, 1993

13

Calculation of Electronic Spectra of Hydrated Ln(III) Ions within the INDO/S-CI Approach

Kotzian, Manfred, Fox, Thomas, Roesch, Notker

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 780 KB

english, 1995

14

(Cyclopentadienyl)lanthanide compounds Ln(C5Me5)2 (Ln = samarium, europium, and ytterbium): photoelectron spectra and molecular orbital calculations

Green, Jennifer C., Hohl, Detlef., Roesch, Notker.

Journal:

Organometallics

Year:

1987

Language:

english

File:

PDF, 1.09 MB

english, 1987

15

Asymmetric localization of titanium in carbon molecule (C28)

Dunlap, Brett I., Haeberlen, Oliver D., Roesch, Notker

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 876 KB

english, 1992

16

Electronic structure of hydrated cerium(III): an INDO/S-CI molecular orbital study including spin-orbit interaction

Kotzian, Manfred, Roesch, Notker

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 824 KB

english, 1992

17

SCF-X.alpha. scattered-wave studies on bonding and ionization potentials. 2. Higher valence state sulfur compounds

Roesch, Notker., Smith, Vedene H., Whangbo, M. H.

Journal:

Inorganic Chemistry

Year:

1976

Language:

english

File:

PDF, 1.13 MB

english, 1976

18

Metal-metal bonding in free and ligated nickel clusters

Roesch, Notker, Ackermann, Lutz, Pacchioni, Gianfranco

Journal:

Inorganic Chemistry

Year:

1993

Language:

english

File:

PDF, 788 KB

english, 1993

19

Electronic structure of tris(.eta.5-pentamethylcyclopentadienyl)hexa-.mu.-oxotrirhenium(2+) and of related early-transition-metal arene clusters

Hofmann, Peter, Roesch, Notker, Schmidt, Helmut R.

Journal:

Inorganic Chemistry

Year:

1986

Language:

english

File:

PDF, 1.09 MB

english, 1986

20

Quasirelativistic SCF-X.alpha. scattered-wave study of uranocene, thorocene, and cerocene

Roesch, Notker, Streitwieser, Andrew

Journal:

Journal of the American Chemical Society

Year:

1983

Language:

english

File:

PDF, 530 KB

english, 1983

21

Visible transients in gas phase UV photolysis of transition metal compounds: experimental and theoretical results for nickel carbonyl (Ni(CO)4)

Roesch, Notker., Kotzian, Manfred., Joerg, Harald., Schroeder, Hartmut., Rager, Berthold., Metev, Simeon.

Journal:

Journal of the American Chemical Society

Year:

1986

Language:

english

File:

PDF, 291 KB

english, 1986

22

Quasi-relativistic SCF X.alpha. study of octahedral 5f1 complexes

Thornton, Geoffrey, Roesch, Notker, Edelstein, Norman

Journal:

Inorganic Chemistry

Year:

1980

Language:

english

File:

PDF, 528 KB

english, 1980

23

Developing magnetic and metallic behavior in high-nuclearity nickel cluster carbonyls. A LCGTO-LDF study of [Ni9(CO)18]n-, [Ni10Ge(CO)20]n-, [Ni32C6(CO)36]n-, and [Ni44(CO)48]n- compounds

Roesch, Notker, Ackermann, Lutz, Pacchioni, Gianfranco

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 1.15 MB

english, 1992

24

SCF-X.alpha. scattered wave studies on bonding and ionization potentials. I. Hexafluorides of group VI elements

Roesch, Notker, Smith, Vedene H., Whangbo, M. H.

Journal:

Journal of the American Chemical Society

Year:

1974

Language:

english

File:

PDF, 729 KB

english, 1974

25

Electronic structure of nickel carbonyl clusters: chemical bonding and spectroscopy of [Ni5(CO)12]2-, [Ni6(CO)12]2-, and [Ni8C(CO)16]2- studied by the LCGTO-LDF method

Pacchioni, Gianfranco, Roesch, Notker

Journal:

Inorganic Chemistry

Year:

1990

Language:

english

File:

PDF, 1.02 MB

english, 1990

26

Theoretical Investigation of the NEXAFS Spectra of Acrylonitrile near the Carbon and the Nitrogen K-Edge

Wilhelmy, Immanuel, Laffon, Carine, Ehrke, Hans-Ulrich, Wurth, Wilfried, Roesch, Notker

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 937 KB

english, 1995

27

Ground state characteristics and optical spectra of Ce and Eu bis(octaethylporphyrinate) double deckers

Estiu, Guillermina L., Roesch, Notker, Zerner, Michael C.

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 1.33 MB

english, 1995

28

Calculation of Dispersion Energy Shifts in Molecular Electronic Spectra

Roesch, Notker, Zerner, Michael C.

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 800 KB

english, 1994

29

Toward a Reliable Energetics of Adsorption at Solvated Mineral Surfaces: A Computational Study of Uranyl(VI) on 2:1 Clay Minerals

Kremleva, Alena, Krueger, Sven, Roesch, Notker

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 591 KB

english, 2015

30

Size-Dependence of the Adsorption Energyof CO on Pt Nanoparticles: Tracing Two Intersecting Trends by DFT Calculations

Laletina, Svetlana S., Mamatkulov, Mikhail, Shor, Elena A., Kaichev, Vasily V, Genest, Alexander, Yudanov, Ilya V., Roesch, Notker

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 766 KB

english, 2017

31

Crystal-chemical composition of dicoctahedral smectites: an energy-based assessment of empirical relations

Kaufhold, Stephan, Kremleva, Alena, Krüger, Sven, Roesch, Notker, Emmerich, Katja, Dohrmann, Reiner

Journal:

ACS Earth and Space Chemistry

Year:

2017

Language:

english

File:

PDF, 931 KB

english, 2017

32

ChemInform Abstract: Transformations of Organic Molecules over Metal Surfaces: Insights from Computational Catalysis

Moskaleva, Lyudmila, Chiu, Cheng-chau, Genest, Alexander, Roesch, Notker

Journal:

Year:

2016

File:

PDF, 14 KB

2016

33

ChemInform Abstract: GEOMETRY OF TRANSITION METAL COMPLEXES WITH ETHYLENE OR ALLYL GROUPS AS THE ONLY LIGANDS

ROESCH, NOTKER, HOFFMANN, ROALD

Journal:

Chemischer Informationsdienst

Year:

1975

File:

PDF, 116 KB

1975

34

ChemInform Abstract: SEMICLASSICAL EVALUATION OF THE TRANSLATIONAL-VIBRATIONAL COUPLING FROM THE POTENTIAL ENERGY SURFACE OF AN ATOM-DIATOM REACTION

HOFACKER, G. LUDWIG, ROESCH, NOTKER

Journal:

Chemischer Informationsdienst

Year:

1973

File:

PDF, 215 KB

1973

35

ChemInform Abstract: SEMICLASSICAL EVALUATION OF THE TRANSLATIONAL-VIBRATIONAL COUPLING FROM THE POTENTIAL ENERGY SURFACE OF AN ATOM-DIATOM REACTION

HOFACKER, G. LUDWIG, ROESCH, NOTKER

Journal:

Chemischer Informationsdienst

Year:

1973

File:

PDF, 215 KB

1973

36

ChemInform Abstract: SCF-X ALPHA SCATTERED WAVE STUDIES ON BONDING AND IONIZATION POTENTIALS PART 1, HEXAFLUORIDES OF GROUP VI ELEMENTS

ROESCH, NOTKER, SMITH, VEDENE H. JUN., WHANGBO, M. H.

Journal:

Chemischer Informationsdienst

Year:

1974

File:

PDF, 117 KB

1974

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