Contact

Prof. Dr. Thorsten Klüner

Room:  W03 0-034

Tel.: +49 441 798 3681

Fax: +49 441 798 3964

Address:
Faculty V
Department of Chemistry
Carl von Ossietzky Universität
Carl-von-Ossietzky-Str. 9 - 11
D-26129 Oldenburg

Publications

University Bibliography

The bibliography of the university can be reached using the tab Search in the left column on this page or by clicking here.

Publications of the working group

  • S. Erdmann, H. I. Sözen, F. Guillou, H. Yibole, and T. Klüner, "Theoretical and experimental investigations on Fe 2 P -type magnets: Effects of Si and Co substitution on physical and magnetic properties" Physical Review Materials, vol. 8, p. 094401.
    doi: 10.1103/PhysRevMaterials.8.094401
  • N. Y. Merkt, S. Erdmann, T. Klüner, and H. I. Sözen, "Effect of Zr Substitution on the Nd-Based Magnets: Theoretical Investigation of (Zr,Nd)(Fe,Ti)12 Compounds" J. Magn. Soc. Jpn.
    doi: 10.3379/msjmag.2407R001
  • T. Wittemann, H. I. Sözen, M. Oezaslan, and T. Klüner, "Ab initio calculations of the chemisorption of atomic H and O on Pt and Ir metal and on bimetallic Pt x Ir y surfaces" Zeitschrift für Naturforschung B, vol. 79, iss. 4.
    doi: 10.1515/znb-2023-0087
  • N. Thoben, T. Kaper, S. de Graaff, L. Gerhards, M. Schmidtmann, T. Klüner, R. Beckhaus, and S. Doye, "Density Functional Theory Calculations for Multiple Conformers Explaining the Regio- and Stereoselectivity of Ti-Catalyzed Hydroaminoalkylation Reactions" ChemPhysChem, vol. 24, p. 202300370.
    doi: 10.1002/cphc.202300370
  • N. Thoben and T. Klüner, "Revisiting the Strongly Correlated Si-Terminated 3C-SiC(001)-p(2 × 1) Reconstructed Surface with Single- and Multiconfigurational Methods" J. Phys. Chem. C, vol. 127, iss. 48.
    doi: 10.1021/acs.jpcc.3c06305
  • S. Erdmann, T. Klüner, and H. I. Sözen, "Magnetic properties of rare-earth-lean ThMn12-type (Nd,X)Fe11Ti (X: Y and Ce) compounds: A DFT study" J. Magn. Magn. Mater. vol. 572, p. 170645.
    doi: 10.1016/j.jmmm.2023.170645
  • G. Wittstock, M. Bäumer, W. Dononelli, T. Klüner, L. Lührs, C. Mahr, L. V. Moskaleva, M. Oezaslan, T. Risse, A. Rosenauer, A. Staubitz, J. Weissmüller, and A. Wittstock, "Nanoporous Gold: From Structure Evolution to Functional Properties in Catalysis and Electrochemistry" Chem. Rev. vol. 123, iss. 10.
    doi: 10.1021/acs.chemrev.2c00751
  • L. Gerhards and T. Klüner, "Theoretical Investigation of CH-Bond Activation by photocatalytic excited SO2 and Effects of (C-, N-, S-, Se-) doped TiO2" Phys. Chem. Chem. Phys. vol. 24.
    doi: 10.1039/d1cp04335h
  • H. I. Sözen and T. Klüner, "Ab initio phase stabilities of rare-earth lean Nd-based hard magnets" J. Magn. Magn. Mater. vol. 559, p. 169529.
    doi: 10.1016/j.jmmm.2022.169529
  • F. Balzaretti, M. von Einem, L. Gerhards, W. Dononelli, T. Stauch, T. Klüner, and S. Köppen, "Charge-Transfer Promoted Fixation of Glyphosate on TiO2 - a Multiscale Approach" ChemRxiv.
    doi: 10.26434/chemrxiv.14465436.v1
  • M. Fischer, M. Manssen, M. Schmidtmann, T. Klüner, and R. Beckhaus, "Selective propargylic C(sp3)-H activation of methyl-substituted alkynes versus [2+2] cycloaddition at a titanium imido template" Chem. Sci. vol. 12.
    doi: 10.1039/d1sc04334j
  • L. Gerhards and T. Klüner, "Quantum Chemical Investigation of Photocatalytical Sulfoxidation of Hydrocarbons on TiO2" J. Phys. Chem. C, vol. 125, iss. 24.
    doi: 10.1021/acs.jpcc.1c03377
  • L. Mohrhusen, L. Gerhards, D. Hirsch, T. Klüner, and K. Al-Shamery, "Multidentate Interaction of Methylamine with Rutile TiO2(110)" J. Phys. Chem. C, vol. 125, iss. 22.
    doi: 10.1021/acs.jpcc.1c02166
  • T. Sieling, T. Petersen, T. Alpers, J. Christoffers, T. Klüner, and I. Brand, "CD Stretching Modes are Sensitive to the Microenvironment in Ionic Liquids" Chem. Eur. J. vol. 27, iss. 71.
    doi: 10.1002/chem.202102346
  • W. Dononelli and T. Klüner, "Analyzing the local basis set superposition error for CO adsorbed on rutile(110)" Int. J. Quantum Chem. p. 26428.
    doi: 10.1002/qua.26428
  • A. Markovic, L. Gerhards, P. Sander, C. Dosche, T. Klüner, R. Beckhaus, and G. Wittstock, "Electronic Transitions in Different Redox States of Trinuclear 5,6,11,12,17,18-Hexaazatrinaphthylene-Bridged Titanium Complexes: Spectroelectrochemistry and Quantum Chemistry" ChemPhysChem, vol. 21, iss. 22.
    doi: 10.1002/cphc.202000547
  • T. Petersen and T. Klüner, "Water Adsorption on Ideal Anatase-TiO2(101) - An Embedded Cluster Model for Accurate Adsorption Energetics and Excited State Properties" Z. Phys. Chem. - Special Issue on Photoelectrolysis, vol. 234, iss. 5.
    doi: 10.1515/zpch-2019-1425
  • T. Petersen and T. Klüner, "Photodesorption of H2O from Anatase-TiO2(101): A Combined Quantum Chemical and Quantum Dynamical Study" J. Phys. Chem. C, vol. 124, iss. 21.
    doi: 10.1021/acs.jpcc.0c01926
  • M. Siemer, G. Tomaschun, T. Klüner, P. Christopher, and K. Al-Shamery, "Insights into Spectator-Directed Catalysis: CO Adsorption on Amine-Capped Platinum Nanoparticles on Oxide Supports" ACS Appl. Mater. Interfaces, vol. 12, iss. 24.
    doi: 10.1021/acsami.0c06086
  • T. Teusch and T. Klüner, "Photodesorption mechanism of water on WO3(001) – a combined embedded cluster, computational intelligence and wave packet approach" Phys. Chem. Chem. Phys. vol. 22, iss. 34.
    doi: 10.1039/d0cp02809f
  • W. Dononelli, L. V. Moskaleva, and T. Klüner, "CO Oxidation over Unsupported Group 11 Metal Catalysts: New Mechanistic Insight from First-Principles" J. Phys. Chem. C, vol. 123, iss. 13.
    doi: 10.1021/acs.jpcc.8b06676
  • W. Dononelli, G. Tomaschun, T. Klüner, and L. V. Moskaleva, "Understanding Oxygen Activation on Nanoporous Gold" ACS Catal. vol. 9, iss. 6.
    doi: 10.1021/acscatal.9b00682
  • C. D. Feldt, R. Moreira, E. Meyer, P. Clawin, W. Riedel, T. Risse, L. Moskaleva, W. Dononelli, and T. Klüner, "CO Adsorption on Au(332): Combined Infrared Spectroscopy and Density Functional Theory Study" J. Phys. Chem. C, vol. 123, iss. 13.
    doi: 10.1021/acs.jpcc.8b08406
  • F. Habecker, R. Röhse, and T. Klüner, "Dissipative quantum dynamics using the stochastic surrogate Hamiltonian approach" J. Chem. Phys. vol. 151, iss. 13, p. 134113.
    doi: 10.1063/1.5119195
  • T. Teusch and T. Klüner, "Understanding the Water Splitting Mechanism on WO3(001)—A Theoretical Approach" J. Phys. Chem. C, vol. 123, iss. 46.
    doi: 10.1021/acs.jpcc.9b08268
  • S. Dery, S. Kim, G. Tomaschun, D. Haddad, A. Cossaro, A. Verdini, L. Floreano, T. Klüner, D. F. Toste, and E. Gross, "Flexible NO2-Functionalized N-Heterocyclic Carbene Monolayers on Au(111) Surface" Chem. Eur. J. vol. 25, iss. 66.
    doi: 10.1002/chem.201903434
  • S. Dery, S. Kim, G. Tomaschun, I. Berg, D. Feferman, A. Cossaro, A. Verdini, L. Floreano, T. Klüner, D. F. Toste, and E. Gross, "Elucidating the Influence of Anchoring Geometry on the Reactivity of NO2-Functionalized N-Heterocyclic Carbene Monolayers" J. Phys. Chem. Lett. vol. 10.
    doi: 10.1021/acs.jpclett.9b01808
  • A. Markovic, L. Buschbeck, T. Klüner, J. Christoffers, and G. Wittstock, "Electron Transfer and Electron Excitation Processes in 2,5-Diaminoterephthalate Derivatives with Broad Scope for Functionalization" ChemistryOpen, vol. 8.
    doi: 10.1002/open.201900138
  • G. Tomaschun and T. Klüner, "Methanol oxidation on the Pt(321) surface: a theoretical approach on the role of surface morphology and surface coverage effects" Phys. Chem. Chem. Phys. vol. 21.
    doi: 10.1039/C9CP03291F
  • W. Dononelli and T. Klüner, "CO adsorption and oxygen activation on group 11 nanoparticles – a combined DFT and high level CCSD(T) study about size effects and activation processes" Faraday Discuss. vol. 208.
    doi: 10.1039/C7FD00225D
  • C. Lasar and T. Klüner, "Explicitly correlated orbital optimized contracted pair correlation methods: Foundations and applications" J. Theor. Comput. Chem. vol. 17, iss. 04, p. 1850024.
    doi: 10.1142/S0219633618500244
  • T. Petersen, J. Mitschker, and T. Klüner, "High-dimensional wave packet dynamics from first principles: Photodissociation of water on TiO2-rutile (110)" J. Photochem. Photobiol. A, vol. 366.
    doi: 10.1016/j.jphotochem.2018.01.037
  • G. Tomaschun, W. Dononelli, Y. Li, M. Bäumer, T. Klüner, and L. V. Moskaleva, "Methanol oxidation on the Au(3 1 0) surface: A theoretical study" J. Catal. vol. 364.
    doi: 10.1016/j.jcat.2018.05.020
  • Y. Li, W. Dononelli, R. Moreira, T. Risse, M. Bäumer, T. Klüner, and L. V. Moskaleva, "Oxygen-Driven Surface Evolution of Nanoporous Gold: Insights from Ab Initio Molecular Dynamics and Auger Electron Spectroscopy" J. Phys. Chem. C, vol. 122, iss. 10.
    doi: 10.1021/acs.jpcc.7b08873
  • L. Stelter, T. Teusch, J. Bielefeld, S. Doye, and T. Klüner, "Theoretical Studies on the Hydroaminoalkylation of Alkenes with Primary and Secondary Amines" Chem. Eur. J. vol. 24, iss. 48.
    doi: 10.1002/chem.201802699
  • T. Teusch and T. Klüner, "Adsorption of SO2 on the TiO2 Rutile(110) Surface From First Principles" Sustainable Industrial Processing Summit & Exhibition SIPS, vol. 5.
  • M. Becker, T. Klüner, and M. Wark, "Formation of hybrid ABX3 perovskite compounds for solar cell application: first-principles calculations of effective ionic radii and determination of tolerance factors" Dalton Trans. vol. 46.
    doi: 10.1039/C6DT04796C
  • C. Lasar and T. Klüner, "Explicitly Correlated Orbital Optimized Contracted Pair Correlation Methods: A Short Overview" J. Phys. Chem. A, vol. 121, iss. 24.
    doi: 10.1021/acs.jpca.7b03960
  • T. Oswald, T. Gelert, C. Lasar, M. Schmidtmann, T. Klüner, and R. Beckhaus, "Formation of Binuclear Zigzag Hexapentaene Titanium Complexes via a Titanacumulene [Ti=C=C=CH2] Intermediate" Angew. Chem. Int. Ed. vol. 56, iss. 40.
    doi: 10.1002/anie.201706674
  • A. G. Thome, N. Ayral, H. Toufar, T. Klüner, and F. Roessner, "Dehydration of 2,3-Butanediol: A Catalytical and Theoretical Approach" Catal. Lett. vol. 147, iss. 5.
    doi: 10.1007/s10562-017-2027-3
  • J. Mitschker and T. Klüner, "Photodissociation of water on rutile (110): A wave packet approach based on first principles" J. Theor. Comput. Chem. vol. 15, iss. 02, p. 1650013.
    doi: 10.1142/S0219633616500139
  • J. Bruns, D. van Gerven, T. Klüner, and M. S. Wickleder, "Palladium(IV) in an Oxoanionic Environment: The XeF2 Assisted Synthesis of [Pd(S2O7)3]2−" Angew. Chem. Int. Ed. vol. 55, iss. 28.
    doi: 10.1002/anie.201601767
  • L. V. Schindler, T. Klüner, and M. S. Wickleder, "Towards Polysulfuric Acids: The Hydrogentrisulfate Anion [HS3O10]− in A[HS3O10] (A=Na, K, Rb)" Chem. Eur. J. vol. 22, iss. 39.
    doi: 10.1002/chem.201602176
  • L. V. Schindler, A. Becker, M. Wieckhusen, T. Klüner, and M. S. Wickleder, "Polysulfates [SnO3n+1]2−: With the [S6O19]2− Anion, has the End been Reached?" Angew. Chem. Int. Ed. vol. 55, iss. 52.
    doi: 10.1002/anie.201607629
  • I. Brand, F. Habecker, M. Ahlers, and T. Klüner, "Structure of collagen adsorbed on a model implant surface resolved by polarization modulation infrared reflection-absorption spectroscopy" Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, vol. 138.
  • J. Mitschker and T. Klüner, "Photodesorption of water from rutile(110): ab initio calculation of five-dimensional potential energy surfaces of ground and excited electronic states and wave packet studies" Phys. Chem. Chem. Phys. vol. 17, iss. 1.
  • L. V. Moskaleva, T. Weiss, T. Klüner, and M. Bäumer, "Chemisorbed Oxygen on the Au(321) Surface Alloyed with Silver: A First-Principles Investigation" J. Phys. Chem. C, vol. 119, iss. 17.
  • J. Bruns, S. Krüger, M. Adlung, C. Wickleder, O. Niehaus, R. Pöttgen, T. Klüner, J. Kräuter, and M. S. Wickleder, "A Highly Triflated Rare-Earth Ion in [Eu(O3SCF3)8]5−" Chem. Eur. J. vol. 21, iss. 35.
    doi: 10.1002/chem.201501941
  • B. Schickmous, T. Klüner, and J. Christoffers, "Synthesis of Annulated and Spirocyclic Butenolide Derivatives by Condensation of Malonates with Cyclic alpha-Hydroxy-beta-Dicarbonyl Compounds." Synlett, vol. 26, iss. 10.
    doi: 10.1002/chem.201501941
  • J. Bruns, T. Klüner, and M. S. Wickleder, "Oxoanionic Noble Metal Compounds from Fuming Nitric Acid: The Palladium Examples Pd(NO3)(2) and Pd(CH3SO3)(2)" Chem. Eur. J. vol. 21, iss. 3.
  • J. Bruns, T. Klüner, and M. S. Wickleder, "Ba2[Pd(HS2O7)2(S3O10)2]: A Heteroleptic Polysulfatopalladate." Chem. Asian J. vol. 9, iss. 6.
  • H. Spieker and T. Klüner, "Photoinduced desorption of CO from rutile TiO2(110): elucidation of a new desorption mechanism using first principles" Phys. Chem. Chem. Phys. vol. 16, iss. 35.
  • E. Asplund and T. Klüner, "Quantum dynamical study of femtosecond photodesorption of CO from TiO2(110)" J. Chem. Phys. vol. 141, iss. 8, p. 084715.
  • J. Bruns, T. Klüner, and M. S. Wickleder, "Oxidizing Elemental Platinum with Oleum under Harsh Conditions: The Unique Tris(disulfato)platinate(IV) [Pt(S2O7)(3)]^2- Anion" Chem. Eur. J. vol. 20, iss. 24.
  • M. Arndt, S. Murali, and T. Klüner, "Interaction of NO with the TiO2(110) surface: A quantum chemical study" Chem. Phys. Lett. vol. 556.
  • J. Bruns, T. Klüner, and M. S. Wickleder, "Bis(tetrasulfato)palladate, [Pd(S4O13)2]^2-" Angew. Chem., Int. Ed. vol. 52, iss. 9.
  • M. Mehring and T. Klüner, "Calculation of two-dimensional potential energy surfaces of CO on a rutile(110) surface: ground and excited states" Mol. Phys. vol. 111, iss. 9-11.
  • E. Asplund and T. Klüner, "A Surrogate Hamiltonian study of femtosecond photodesorption of CO from NiO(100)" Mol. Phys. vol. 111, iss. 16-17.
  • W. Yim and T. Klüner, "Substrate Mediated Short- and Long-Range Adsorption Patterns of CO on Ag(110)" Phys. Rev. Lett. vol. 110, iss. 19, p. 196101.
  • C. Logemann, T. Klüner, and M. S. Wickleder, "The Tetrakis-(trifluoromethanesulfonato)-aurate Anion: Syntheses and Properties of M[Au(CF3SO3)4] (M = Li--Rb, Ag)" Z. Anorg. Allg. Chem. vol. 639, iss. 3-4.
  • C. Logemann, T. Klüner, and M. S. Wickleder, "The Elusive Tetrasulfate Anion [S4O13]^2-" Angew. Chem., Int. Ed. vol. 51, iss. 20.
  • L. V. Moskaleva, V. Zielasek, T. Klüner, K. M. Neyman, and M. Bäumer, "CO oxidation by co-adsorbed atomic O on the Au(321) surface with Ag impurities: A mechanistic study from first-principles calculations" Chem. Phys. Lett. vol. 525-26.
  • C. Logemann, D. Gunzelmann, T. Klüner, J. Senker, and M. S. Wickleder, "Reactions with Oleum under Harsh Conditions: Characterization of the Unique [M(S2O7)3]^2- Ions (M=Si, Ge, Sn) in A2[M(S2O7)3] (A=NH4, Ag)" Chem. Eur. J. vol. 18, iss. 48.
  • J. Mitschker and T. Klüner, "New Insight into CO Photodesorption from C60" J. Phys. Chem. A, vol. 116, iss. 46.
  • N. Wache, A. Scholten, T. Klüner, K. Koch, and J. Christoffers, "Turning On Fluorescence with Thiols - Synthetic and Computational Studies on Diaminoterephthalates and Monitoring the Switch of the Ca^2+ Sensor Recoverin" Eur. J. Org. Chem. iss. 29.
  • W. Yim and T. Klüner, "Electronic and lattice instability and its relaxation mechanism in Pt-Co interfaces" Phys. Rev. B, vol. 85, iss. 3, p. 035435.
  • E. Asplund and T. Klüner, "Optimal control of open quantum systems: A combined surrogate Hamiltonian optimal control theory approach applied to photochemistry on surfaces" J. Chem. Phys. vol. 136, iss. 12, p. 124118.
  • C. Logemann, T. Klüner, and M. S. Wickleder, "Synthesis and Characterization of the Trisulfate Pb[S3O10] and Theoretical Analysis of H2S3O10" Z. Anorg. Allg. Chem. vol. 638, iss. 5.
  • K. Neuschulz, M. Penning, L. Gross, T. Klüner, and M. S. Wickleder, "Opening the paddlewheel: unusual coordination of [Mo2] dumbbells in the chain structures of A[Mo2(CF3SO3)5] * 2CF3SO3H (A = Na, Rb, Cs)" Dalton Trans. vol. 41, iss. 15.
  • U. Betke, W. Dononelli, T. Klüner, and M. S. Wickleder, "\ceReO2Cl(S2O7), a Molecular Disulfate" Angew. Chem., Int. Ed. vol. 50, iss. 51.
  • C. Logemann, T. Klüner, and M. S. Wickleder, "The [Si(S2O7)3]^2- Anion: A First Example of Octahedral Silicon Coordination by Three Chelating Inorganic Ligands" Chem. Eur. J. vol. 17, iss. 3.
  • F. Behler, F. Habecker, W. Saak, T. Klüner, and J. Christoffers, "Synthesis of Benzo[c]azocanones and Indeno[1,2-b]pyrroles from Oxoindanecarboxylates" Eur. J. Org. Chem. iss. 22.
  • M. Mehring and T. Klüner, "Understanding surface photochemistry from first principles: The case of CO-TiO2(110)" Chem. Phys. Lett. vol. 513, iss. 4-6.
  • J. Mitschker and T. Klüner, "Adsorption and photodesorption of CO from single C60 molecules studied from first principles" Chem. Phys. Lett. vol. 514, iss. 1-3.
  • L. V. Moskaleva, S. Röhe, A. Wittstock, V. Zielasek, T. Klüner, K. M. Neyman, and M. Bäumer, "Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold" Phys. Chem. Chem. Phys. vol. 13, iss. 10.
  • E. Asplund and T. Klüner, "Optimal Control of Open Quantum Systems Applied to the Photochemistry of Surfaces" Phys. Rev. Lett. vol. 106, iss. 14, p. 140404.
  • W. Yim and T. Klüner, "Lattice Stability of Si[100] Wires From First Principles" J. Phys. Chem. C, vol. 115, iss. 8.
  • T. W. T. Muesmann, C. Zitzer, A. Mietrach, T. Klüner, J. Christoffers, and M. S. Wickleder, "Para-Benzene disulfonic acid and its tetrachloro and tetrafluoro derivatives-studies towards polyhalogenated metal-organic-frameworks with sulfo analogues of terephthalic acid" Dalton Trans. vol. 40, iss. 13.
  • I. Brand, M. Nullmeier, T. Klüner, R. Jogireddy, J. Christoffers, and G. Wittstock, "Structural Analysis of HS(CD2)12(O-CH2-CH2)6OCH3 Monolayers on Gold by Means of Polarization Modulation Infrared Reflection Absorption Spectroscopy. Progress of the Reaction with Bromine" Langmuir, vol. 26, iss. 1.
  • T. Klüner, "Photodesorption of diatomic molecules from surfaces: A theoretical approach based on first principles" Prog. Surf. Sci. vol. 85, iss. 5-8.
  • W. Yim and T. Klüner, "Understanding of Adsorption and Catalytic Properties of Bimetallic Pt-Co Alloy Surfaces from First Principles: Insight from Disordered Alloy Surfaces" J. Phys. Chem. C, vol. 114, iss. 15.
  • I. Parchmann, C. Lienau, T. Klüner, S. Drögemüller, and K. Al-Shamery, ""Can you see atoms?" - a reflection from different scientific perspectives." CHEMKON, vol. 17, iss. 2.
  • M. Röefzaad, T. Klüner, and I. Brand, "Orientation of the GM1 ganglioside in Langmuir-Blodgett monolayers: a PM IRRAS and computational study" Phys. Chem. Chem. Phys. vol. 11, iss. 43.
  • H. Wang, W. Yim, T. Klüner, and J. O. Metzger, "ESI-MS Studies and Calculations on Alkali-Metal Adduct Ions of Ruthenium Olefin Metathesis Catalysts and Their Catalytic Activity in Metathesis Reactions" Chem. Eur. J. vol. 15, iss. 41.
  • T. Jung, R. Beckhaus, T. Klüner, S. Höfener, and W. Klopper, "Unexpected Trimerization of Pyrazine in the Coordination Sphere of Low-Valent Titanocene Fragments" J. Chem. Theory Comput. vol. 5, iss. 8.
  • I. Mehdaoui and T. Klüner, "New mechanistic insight into electronically excited CO-NiO(100): a quantum dynamical analysis" Phys. Chem. Chem. Phys. vol. 10, iss. 31.
  • W. Yim and T. Klüner, "Atoms-in-molecules analysis for planewave DFT calculations - A numerical approach on a successively interpolated charge density grid" J. Comput. Chem. vol. 29, iss. 8.
  • W. Yim and T. Klüner, "Promoting O2 activation on noble metal surfaces" J. Catal. vol. 254, iss. 2.
  • W. Yim and T. Klüner, "Role of Electrostatic Interactions on Engineering Reaction Barriers: The Case of CO Dissociation on Supported Cobalt Particles" J. Chem. Theory Comput. vol. 4, iss. 10.
  • [article] bibtex
    T. Klüner, "Licht steuert ultraschnelle Nanoschalter" Reinraumtechnik, vol. 9, p. 7.
  • S. Dittrich and T. Klüner, "Calculation of thermal effects in the photodesorption of NO from NiO(100)" Appl. Phys. A, vol. 88, iss. 3.
  • D. Fenske, W. Yim, S. Neuendorf, D. Hoogestraat, D. Greshnykh, H. Borchert, T. Klüner, and K. Al-Shamery, "Pitfalls in interpreting temperature programmed desorption spectra of alloys: The CO/CoPt puzzle" ChemPhysChem, vol. 8, iss. 5.
  • D. Lahav and T. Klüner, "A self-consistent density based embedding scheme applied to the adsorption of CO on Pd(111)" J. Phys. Condens. Matter, vol. 19, iss. 22, p. 226001.
  • I. Mehdaoui and T. Klüner, "Bonding of CO and NO to NiO(100): a strategy for obtaining accurate adsorption energies" J. Phys. Chem. A, vol. 111, iss. 50.
  • I. Mehdaoui and T. Klüner, "Understanding surface photochemistry from first principles: The case of CO-NiO(100)" Phys. Rev. Lett. vol. 98, iss. 3, p. 037601.
  • W. Yim, T. Nowitzki, M. Necke, H. Schnars, P. Nickut, J. Biener, M. M. Biener, V. Zielasek, K. Al-Shamery, T. Klüner, and M. Bäumer, "Universal phenomena of CO adsorption on gold surfaces with low-coordinated sites" J. Phys. Chem. C, vol. 111, iss. 1.
  • S. Dittrich, H. J. Freund, C. P. Koch, R. Kosloff, and T. Klüner, "Two-dimensional surrogate Hamiltonian investigation of laser-induced desorption of NO/NiO(100)" J. Chem. Phys. vol. 124, iss. 2, p. 024702.
  • I. Mehdaoui, D. Kroner, M. Pykavy, H. J. Freund, and T. Klüner, "Photo-induced desorption of NO from NiO(100): calculation of the four-dimensional potential energy surfaces and systematic wave packet studies" Phys. Chem. Chem. Phys. vol. 8, iss. 13.
  • S. Dittrich and T. Klüner, "The role of laser pulse duration in the photodesorption of NO/NiO(100)" Chem. Phys. Lett. vol. 430, iss. 4-6.
  • T. Klüner, "Laser-induced desorption of small molecules from oxide surfaces: A first-principles study" Isr. J. Chem. vol. 45, iss. 1-2.
  • D. Kröner, I. Mehdaoui, H. J. Freund, and T. Klüner, "Three-dimensional ab initio simulation of laser-induced desorption of NO from NiO(100)" Chem. Phys. Lett. vol. 415, iss. 1-3.
  • R. Meyer, D. Lahav, T. Schalow, M. Laurin, B. Brandt, S. Schauermann, S. Guimond, T. Klüner, H. Kuhlenbeck, J. Libuda, S. Shaikhutdinov, and H. J. Freund, "CO adsorption and thermal stability of Pd deposited on a thin FeO(111) film" Surf. Sci. vol. 586, iss. 1-3.
  • A. Cörper, G. Bozdech, N. Ernst, T. Klüner, and H. J. Freund, "Field electron energy spectroscopy of alumina-supported platinum adatoms" Phys. Status Solidi, vol. 242, iss. 12.
  • M. Morkel, H. Unterhalt, T. Klüner, G. Rupprechter, and H. J. Freund, "Interpreting intensities in vibrational sum frequency generation (SFG) spectroscopy: CO adsorption on Pd surfaces" Surf. Sci. vol. 586, iss. 1-3.
  • D. E. Starr, F. M. T. Mendes, J. Middeke, R. -P. Blum, H. Niehus, D. Lahav, S. Guimond, A. Uhl, T. Klüner, M. Schmal, H. Kuhlenbeck, S. Shaikhutdinov, and H. -J. Freund, "Preparation and characterization of well-ordered, thin niobia films on a metal substrate." Surf. Sci. vol. 599, iss. 1-3.
  • [article] bibtex
    T. Klüner and G. Rauhut, "Trendbericht Theoretische Chemie 2003" Nachr. Chem. vol. 52, iss. 3.
  • C. Bach, T. Klüner, and A. Groß "Multi-dimensional mixed quantum-classical description of the laser-induced desorption of molecules" Appl. Phys. A, vol. 78, iss. 2.
  • S. Borowski, T. Klüner, H. J. Freund, I. Klinkmann, K. Al-Shamery, M. Pykavy, and V. Staemmler, "Lateral velocity distributions in laser-induced desorption of CO from Cr2O3(0001): experiment and theory" Appl. Phys. A, vol. 78, iss. 2.
  • G. Pacchioni, C. Di Valentin, D. Dominguez-Ariza, F. Illas, T. Bredow, T. Klüner, and V. Staemmler, "Bonding of NH3, CO, and NO to NiO and Ni-doped MgO: A problem for density functional theory." J. Phys.: Condens. Matter, vol. 16, iss. 26.
  • S. Borowski and T. Klüner, "Massively parallel Hamiltonian action in pseudospectral algorithms applied to quantum dynamics of laser induced desorption" Chem. Phys. vol. 304, iss. 1-2.
  • S. K. Shaikhutdinov, R. Meyer, D. Lahav, M. Bäumer, T. Klüner, and H. J. Freund, "Determination of atomic structure of the metal-oxide interface: Pd nanodeposits on an FeO(111) film" Phys. Rev. Lett. vol. 91, iss. 7, p. 076102.
  • C. Bach, T. Klüner, and A. Groß "Simulation of laser-induced desorption of NO from NiO(100)" Chem. Phys. Lett. vol. 376, iss. 3-4.
  • S. Borowski, T. Klüner, and H. J. Freund, "Complete analysis of the angular momentum distribution of molecules desorbing from a surface" J. Chem. Phys. vol. 119, iss. 19.
  • C. P. Koch, T. Klüner, H. J. Freund, and R. Kosloff, "Surrogate Hamiltonian study of electronic relaxation in the femtosecond laser induced desorption of NO/NiO(100)" J. Chem. Phys. vol. 119, iss. 3.
  • T. Risse, A. Carlsson, M. Bäumer, T. Klüner, and H. J. Freund, "Using IR intensities as a probe for studying the surface chemical bond" Surf. Sci. vol. 546, iss. 2-3.
  • C. P. Koch, T. Klüner, H. J. Freund, and R. Kosloff, "Femtosecond photodesorption of small molecules from surfaces: A theoretical investigation from first principles" Phys. Rev. Lett. vol. 90, iss. 11, p. 117601.
  • T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, "Klüner \textitet al. Reply:" Phys. Rev. Lett. vol. 88, p. 209702.
  • A. Delin and T. Klüner, "Excitation spectra and ground-state properties from density-functional theory for the inverted band-structure systems beta-HgS, HgSe, and HgTe" Phys. Rev. B, vol. 66, iss. 3, p. 035117.
  • T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, "Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states" J. Chem. Phys. vol. 116, iss. 1.
  • C. P. Koch, T. Klüner, and R. Kosloff, "A complete quantum description of an ultrafast pump-probe charge transfer event in condensed phase" J. Chem. Phys. vol. 116, iss. 18.
  • M. Pykavy, S. Thiel, and T. Klüner, "Laser-induced desorption of CO from Cr2O3(0001): Ab initio calculation of the four-dimensional potential energy surface for an intermediate excited state" J. Phys. Chem. B, vol. 106, iss. 48.
  • S. Thiel, T. Klüner, D. Lemoine, and H. J. Freund, "Rovibrational preexcitation in the photodesorption of CO from Cr2O3" Chem. Phys. vol. 282, iss. 3.
  • S. Thiel, M. Pykavy, T. Klüner, H. J. Freund, R. Kosloff, and V. Staemmler, "Rotational alignment in the photodesorption of CO from Cr2O3(0001): A systematic three-dimensional ab initio study" J. Chem. Phys. vol. 116, iss. 2.
  • S. Borowski, S. Thiel, T. Klüner, H. J. Freund, R. Tisma, and H. Lederer, "High-dimensional quantum dynamics of molecules on surfaces: a massively parallel implementation" Comput. Phys. Commun. vol. 143, iss. 2.
  • T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, "Prediction of electronic excited states of adsorbates on metal surfaces from first principles" Phys. Rev. Lett. vol. 86, iss. 26.
  • S. Thiel, M. Pykavy, T. Klüner, H. J. Freund, R. Kosloff, and V. Staemmler, "Three-dimensional ab initio quantum dynamics of the photodesorption of CO from Cr2O3(0001): Stereodynamic effects" Phys. Rev. Lett. vol. 87, iss. 7, p. 077601.
  • H. -J. Freund, T. Klüner, R. Wichtendahl, S. Thiel, M. Adelt, W. Drachsel, M. Bäumer, H. Kuhlenbeck, T. Risse, K. Al-Shamery, M. Kampling, and H. Hamann, "Molecules on clean and modified oxide surfaces." NATO Science Series, Series C: Mathematical and Physical Sciences, vol. 546, iss. Metal-Ligand Interactions in Chemistry, Physics and Biology.
  • T. Klüner, S. Thiel, and V. Staemmler, "Ab initio calculation of proton scattering from He(1s2s, 1S): a first-principles wavepacket study beyond the Born-Oppenheimer approximation" J. Phys. B, vol. 32, iss. 20.
  • T. Klüner, S. Thiel, H. -. J. Freund, and V. Staemmler, "Laser-induced desorption of NO from NiO(100): ab initio and wave packet calculations" Proceedings of the SPIE - The International Society for Optical Engineering, vol. 3272, p. I.
  • T. Klüner, S. Thiel, H. J. Freund, and V. Staemmler, "The vibrational excitation of NO desorbing from NiO(100) after UV laser irradiation: Is NO^- a possible intermediate species?" Chem. Phys. Lett. vol. 294, iss. 4-5.
  • T. Klüner, H. J. Freund, V. Staemmler, and R. Kosloff, "Theoretical investigation of laser induced desorption of small molecules from oxide surfaces: A first principles study" Phys. Rev. Lett. vol. 80, iss. 23.
  • S. Thiel, T. Klüner, M. Wilde, K. Al-Shamery, and H. J. Freund, "The role of the initial population of molecular vibrations in surface photochemistry" Chem. Phys. vol. 228, iss. 1-3.
  • S. Thiel, T. Klüner, and H. J. Freund, "Interference-effects in the laser-induced desorption of small molecules from surfaces: a model study" Chem. Phys. vol. 236, iss. 1-3.
  • S. Thiel, T. Klüner, H. J. Freund, and R. Kosloff, "Velocity distributions after laser-induced desorption of NO from NiO(100) - The role of the angular coordinate" Isr. J. Chem. vol. 38, iss. 4.
  • U. J. Katter, T. Hill, T. Risse, H. Schlienz, M. Beckendorf, T. Klüner, H. Hamann, and H. J. Freund, "Adsorption of the stable radical Di-tert-butyl nitroxide (DTBN) on an epitaxially grown Al2O3 film" J. Phys. Chem. B, vol. 101, iss. 4.
  • T. Klüner, H. J. Freund, J. Freitag, and V. Staemmler, "Laser induced desorption of NO from NiO(100): Characterization of potential energy surfaces of excited states" J. Mol. Cat. A, vol. 119, iss. 1-3, p. 155.
  • U. J. Katter, T. Risse, H. Schlienz, M. Beckendorf, T. Klüner, H. Hamann, and H. J. Freund, "ESR and TPD investigations of the adsorption of di-tert-butyl nitroxide on Au(111) and NiO(111). Evidence for long-range interactions" J. Magn. Reson. vol. 126, iss. 2.
  • U. J. Katter, T. Hill, T. Risse, H. Schlienz, M. Beckendorf, T. Klüner, H. Hamann, and H. J. Freund, "Dynamics of the stable radical di-tert-butyl nitroxide on an epitaxially grown Al2O3 film" J. Phys. Chem. B, vol. 101, iss. 19.
  • T. Klüner, H. ‐J. Freund, J. Freitag, and V. Staemmler, "Laser‐induced desorption of NO from NiO(100): Abinitio calculations of potential surfaces for intermediate excited states" J. Chem. Phys. vol. 104, iss. 24.
  • K. Al-Shamery, M. Menges, I. Beauport, B. Baumeister, T. Klüner, T. Mull, H. J. Freund, C. Fischer, P. Andresen, and al. "State and spatially resolved studies of UV-laser induced desorption of molecules from oxide surfaces" Proceedings of SPIE-The International Society for Optical Engineering, vol. 2125, iss. Laser Techniques for Surface Science.
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