Neuste Publikationen

Synthesis of Tridecacene by Multistep Single-Molecule Manipulation
Z. Ruan, J. Schramm, J. B. Bauer, T. Naumann, H. F. Bettinger, R. Tonner-Zech, J. M. Gottfried,
J. Am. Chem. Soc. 2024, 146 (6), 3700-3709, DOI

Area-Selective Atomic Layer Deposition of Al2O3 with a Methanesulfonic Acid Inhibitor
J. Yarbrough, F. Pieck, A. B. Shearer, P. Maue, R. Tonner-Zech, S. F. Bent
Chem. Mater. 2023, 35 (15), 5963-5974 , DOI

Access to Strong Thieno[3,2-b]phosphole-Based Solid-State Emitters via Manganese(III)-Mediated Oxidative Annulation
N. König, Y. Godínez-Loyola, H. Weiske, S. Naumov, P. Lönnecke, R. Tonner-Zech, C. A. Strassert, E. Hey-Hawkins
Chem. Mater. 2023, 35 (19), 8218-8228, DOI

Decoding energy decomposition analysis: Machine-learned Insights on the impact of the density functional on the bonding analysis
T. Oestereich, R. Tonner-Zech, J. Westermayr
J. Comput. Chem. 2023, 45 (7), 368-376, DOI


Binding properties of small electrophilic anions [B6X5]− and [B10X9]− (X = Cl, Br, I): Activation of small molecules based on π-backbonding
S. Kawa, H. Knorke, J. Jin, M. Rohdenburg, K. R. Asmis, R. Tonner-Zech, E. Bernhardt, C. Jenne, M. Finze, J. Warneke
Chem. Eur. J. 2023, 29, e202302247, DOI

Visible-Light-Triggered Photoswitching of Diphosphene Complexes
C. Taube, J. Fidelius, K. Schwedtmann, C. Ziegler, F. Kreuter, L. Loots, L. J. Barbour, R. Tonner-Zech, R. Wolf, J. J. Weigand
Angew. Chem. Int. Ed. 2023, 47, DOI

Machine learning for accelerated bandgap prediction in strain-engineered quaternary III–V semiconductors
B. Mondal, J. Westermayr, R. Tonner-Zech
J. Chem. Phys. 2023, 159, 104702, DOI

Chemical bonding of HF, HCl, and H2O onto YF3 surfaces: Quantification by first principles
J. Anders, H. Widenhaupt, F. Kreuter, R. Tonner-Zech, B. Paulus
J. Comput. Chem. 2023, 44, 1986-1997, DOI

Accurate first principles band gap predictions in strain engineered ternary III-V semiconductors
B. Mondal, M. Kröner, T. Hepp, K. Volz, R. Tonner-Zech
Phys. Rev. B. 2023, 108, 065924, DOI

Systematic strain-induced bandgap tuning in binary III–V semiconductors from density functional theory
B. Mondal, R. Tonner-Zech
Phys. Scr. 2023, 98, 065924, DOI

Why can cobalt(III) corrole form more stable metal/organic interfaces than cobalt(II) porphyrin?
J. Herritsch, M. Zugermeier, M. Schmid, M. Chen, J.-N. Luy, P. Schweyen, M. Bröring, R. Tonner-Zech, J. M. Gottfried
J. Porphyr. Phthalocyanines. 2023, 27, 670-681, DOI

Reactivity of organic molecules on semiconductor surfaces revealed by density functional theory
F. Pieck, J.-N. Luy, F. Kreuter, B. Mondal, R. Tonner-Zech
in: W. E. Nagel, E. H. Kröner, M. M. Resch: High Performance Computing in Science and Engineering '21
Springer, Cham. 2023, 113-131, DOI

Synthesis of a rhodium(III) dinitrogen complex using a calix[4]arene-based diphosphine ligand
J. Emerson-King, S. Pan, M. R. Gyton, R. Tonner-Zech, A. B. Chaplin
Chem. Commun. 2023, 59, 2150-2152, DOI

Ältere Publikationen

Elucidating the Reaction Mechanism of Atomic Layer Deposition of Al2O3 with a Series of Al(CH3)xCl3−x and Al(CyH2y+1)3 Precursors
I.-K. Oh, T. E. Sandoval, T.-L. Liu, N. E. Richey, C. T. Nguyen, B. Gu, H.-B.-R. Lee, R. Tonner-Zech, S. F. Bent
J. Am. Chem. Soc. 2022, 144, 11757-11766, DOI

Towards pi-wires on semiconductor surfaces: Benzyne on Si(001)

T. Glaser, M. Tripp, J.-N. Luy, R. Tonner-Zech, U. Koert, M. Dürr
ChemPhysChem 2022, 23, e202200404, DOI

Topological Stone–Wales Defects Enhance Bonding and Electronic Coupling at the Graphene/Metal Interface

B. P. Klein, A. Ihle, S. R. Kachel, L. Ruppenthal, S. J. Hall, L. Sattler, S. M. Weber, J. Herritsch, A. Jaegermann, D. Ebeling, R. J. Maurer, G. Hilt, R. Tonner-Zech, A. Schirmeisen, J. M. Gottfried
ACS Nano 2022, 16, 11979–11987, DOI

[SMe3]2[Bi2Ag2I10], a silver iodido bismuthate with an unusually small band gap

J. Möbs, S. Pan, R. Tonner-Zech, J. Heine
Dalton Trans. 2022, 51, 13771–13778, DOI

Tuning Molecular Inhibitors and Aluminum Precursors for the Area-Selective Atomic Layer Deposition of Al2O3

J. Yarbrough, F. Pieck, D. Grigjanis, Il-Kwon Oh, P. Maue, R. Tonner-Zech, S. F. Bent
Chem. Mater. 2022, 34, 4646–4659, DOI

Bonding character of intermediates in on-surface Ullmann reactions revealed with energy decomposition analysis
J.-N. Luy, P. Henkel, D. Grigjanis, J. Jung, D. Mollenhauer, R. Tonner-Zech
J. Comput. Chem. 2022, 44, 179-189, DOI

The influence of copper on the optical band gap of heterometallic iodido antimonates and bismuthates

J. Möbs, J.N. Luy, A. Shlyaykher, R. Tonner, J. Heine
Dalton Trans. 2021, 50, 15855-15869, DOI

Alkyne-Functionalized Cyclooctyne on Si(001): Reactivity Studies and Surface Bonding from an Energy Decomposition Analysis Perspective

F. Pieck, R. Tonner-Zech
Molecules 2021, 26, 6653; DOI

Surface functionalization with nonalternant aromatic compounds: a computational study of azulene and naphthalene on Si(001)
F. Kreuter, R. Tonner
J. Phys. Condens. Matter 2021, 33, 444003, DOI

Relevance of π-Backbonding for the Reactivity of Electrophilic Anions [B12X11] (X=F, Cl, Br, I, CN)
M. Mayer, M. Rohdenburg, S. Kawa, F. Horn, H. Knorke, C. Jenne, R. Tonner, K. R. Asmis, J. Warneke
Eur. J. Chem. 202127, 10274-10281, DOI

Click Chemistry in Ultra-high Vacuum – Tetrazine Coupling with Methyl Enol Ether Covalently Linked to Si(001)

T. Glaser, J. Meinecke, L. Freund, Chr. Länger, J.-N. Luy, R, Tonner, U. Koert, M. Dürr
Eur. J. Chem. 2021, 27, 8082-8087, DOI

Organic Functionalization on the Non-Ideal Si(001) Surface – Structure, Bonding and Reactivity

J.-N. Luy, R. Tonner
J. Phys. Chem. C 2021, 125, 5635–5646, DOI

Efficient hierarchical models for reactivity of organic layers on semiconductor surfaces

J.-N. Luy, M. Molla, L. Pecher, R. Tonner
J. Comput. Chem. 2021, 42, 827-839, DOI

Mixed Group 14-15 Metalates As Model Compounds For Doped Lead Halide Perovskites

N. Dehnhardt, J.-N. Luy, P. Klement, L. Schipplick, S. Chatterjee, R. Tonner, J. Heine
Angew. Chem. 2021, 133, 3952-3956, DOI

Combined XPS and DFT investigation of the adsorption modes of methyl enol ether functionalized cyclooctyne on Si(001)
T. Glaser, J. Meinecke, C. Länger, J.-N. Luy, R. Tonner, U. Koert, M. Dürr
ChemPhysChem 2021, 22, 404-409, DOI

Towards self-doping multimetal porphyrin systems

U. Lehmann, R. Goddard, R. Tonner, M. T. Reetz
J. Porphyr. Phthalocyanines 2021, 25, 162-167, DOI

Complementary Base Lowers the Barrier in SuFEx Click Chemistry for Primary Amine Nucleophiles
J.-N. Luy, R. Tonner
ACS Omega 2020, 5, 31432-31439, DOI

Effect of hetero-aromaticity on adsorption of pyrazine on the Ge(100)-2×1 surface

T. E. Sandoval, F. Pieck, R. Tonner, S. F. Bent
J. Phys. Chem. C 2020, 124, 22055-22068, DOI

Solvent induced bond-bending isomerism in hexaphenyl carbodiphosphorane – decisive dispersion interactions in the solid state

S. Böttger, M. Gruber, J. E. Münzer, G. M. Bernard, N.-J. H. Kneusels, C. Poggel, M. Klein, F. Hampel, B. Neumüller, J. Sundermeyer, V. K. Michaelis, R. Tonner, R. R. Tykwinski, I. Kuzu
Inorg. Chem. 2020, 59, 12054-12064, DOI

Influence of Ring Contraction on the Electronic Structure of Tetrapyrrole Complexes: Corrole versus Porphyrin

J. Herritsch, J.-N. Luy, S. Rohlf, M. Gruber, B. P. Klein, M. Kalläne, P. Schweyen, M. Bröring, K. Rossnagel, R. Tonner, J. M. Gottfried
ECS J. Solid State Sci. Technol 2020, 9, 061006, DOI

On-Surface Formation of a Transient Corrole Radical and Aromaticity-Driven Interfacial Electron Transfer
M. Zugermeier, J. Herritsch, J.-N. Luy, M. Chen, B. P. Klein, F. Niefind, P. Schweyen, M. Bröring, M. Schmid, R. Tonner, J. M. Gottfried
J. Phys. Chem. C 2020, 124, 13825-13836, DOI

Adsorption of Methyl-Substituted Benzylazide on Si(001): Reaction Channels and Final Configurations

J. Heep, J.-N. Luy, C. Länger, J. Meinecke, U. Koert, R. Tonner, M. Dürr
J. Phys. Chem. C 2020, 124, 9940-9946, DOI

Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces
S. R. Kachel, B. P. Klein, J. M. Morbec, M. Schöniger, M. Hutter, M. Schmid, P. Kratzer, B. Meyer, R. Tonner, J. M. Gottfried
J. Phys. Chem. C 2020, 124, 8257-8268, DOI

Enhanced Bonding of Pentagon–Heptagon Defects in Graphene to Metal Surfaces: Insights from the Adsorption of Azulene and Naphthalene to Pt(111)

B. P. Klein, S. E. Harman, L. Ruppenthal, G. M. Ruehl, S. J. Hall, S. J. Carey, J. Herritsch, M. Schmid, R. J. Maurer, R. Tonner, C. T. Campbell, J. M. Gottfried
Chem. Mater. 2020, 32, 1041-1053, DOI

The Molecule-Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111)

B. P. Klein, J. M. Morbec, M. Franke, K. K. Greulich, M. Sachs, S. Parhizkar, F. C. Bocquet, M. Schmid, S. J. Hall, R. J. Maurer, B. Meyer, R. Tonner, C. Kumpf, P. Kratzer, J. M. Gottfried
J. Phys. Chem. C 2019, 123, 29219-29230, DOI

Template-controlled on-surface synthesis of a lanthanide supernaphthalocyanine and its open-chain polycyanine counterpart

Q. Fan, J.-N. Luy, M. Liebold, K. Greulich, M. Zugermeier, J. Sundermeyer, R. Tonner, J. M. Gottfried
Nat. Commun. 2019, 10, 5049, DOI

Synthesis of a two-dimensional organic–inorganic bismuth iodide metalate through in situ formation of iminium cations
N. Dehnhardt, J.-N. Luy, M. Szabo, M. Wende, R. Tonner, J. Heine
Chem. Commun. 2019, 55, 14725-14728, DOI

[{(PhSn)3SnS6}{(MCp)3S4}] (M = W, Mo): Minimal Molecular Models of the Covalent Attachment of Metal Chalcogenide Clusters on Doped Transition Metal Dichalcogenide Layers
E. Dornsiepen, F. Pieck, R. Tonner, S. Dehnen
J. Am. Chem. Soc. 2019, 141, 16494-16500, DOI

Understanding the correlation between electronic coupling and energetic stability of molecular crystal polymorphs: The instructive case of quinacridone
C. Winkler, A. Jeindl, F. Mayer, O. T. Hofmann, R. Tonner, E. Zojer
Chem. Mater. 2019, 31, 7054-7069, DOI (Festschrift für Jean-Luc Brédas zum 65. Geburtstag)

Conditional Singlet Oxygen Generation via DNA-targeted Tetrazine Bioorthogonal Reaction
G. Linden, L. Zhang, F. Pieck, U. Linne, D. Kosenkov, R. Tonner, O. Vázquez
Angew. Chem. 2019, 131, 13000. Titelseite (DOI), DOI
Angew. Chem. Int. Ed. 2019, 58, 12868. Titelseite (DOI), DOI

Inorganic and organic functionalisation of silicon studied by density functional theory

F. Pieck, L. Pecher, J.-N. Luy, R. Tonner
in: W. Nagel, W. Jäger, M. Resch: High Performance Computing in Science and Engineering ’18
Springer, Cham 2019, 153-166, DOI

Spin-orbit split two-dimensional states of BiTeI/Au(111) interfaces

N. Zaitsev, R. Tonner, I. A. Nechaev
J. Phys. Condens. Matter 2019, 31, 204001, DOI (Special Issue on Internal Interfaces)

Molecular Topology and the Surface Chemical Bond: Alternant Versus Nonalternant Aromatic Systems as Functional Structural Elements

B. P. Klein, N. J. van der Heijden, S. R. Kachel, M. Franke, C. K. Krug, K. K. Greulich, L. Ruppenthal, P. Müller, P. Rosenow, S. Parhizkar, F. C. Bocquet, M. Schmid, W. Hieringer, R. J. Maurer, R. Tonner, C. Kumpf, I. Swart, J. M. Gottfried
Phys. Rev. X 2019, 9, 011030, DOI

Deriving bonding concepts for molecules, surfaces and solids with energy decomposition analysis for extended systems (pEDA)

L. Pecher, R. Tonner
WIREs Computational Molecular Science 2019, 9, e1401, DOI
Referenziert von: HLRS News,,, CMFE News, EurekAlert!, Facts N Trends,, PHYS.ORG


Dispersion-mediated steering of organic adsorbates on a pre-covered silicon surface

Lisa Pecher, Sebastian Schmidt, Ralf Tonner
Beilstein J. Org. Chem. 2018, 14, 2715, DOI

From Acenaphthenes to (+)-Delavatine A: Visible-Light-Induced Ring Closure of Methyl (α-Naphthyl) Acrylates

Theodor Peez, Jan-Niclas Luy, Klaus Harms, Ralf Tonner, Ulrich Koert
Chem. Eur. J. 2018, 24, 17686, DOI

Experimental and Computational Study of Isomerically Pure Soluble Azaphthalocyanines and their Complexes and Boron Azasubphthalocyanines of Varying Number of Aza Units

Martin Liebold, Eugen Sharikow, Elisabeth Seikel, Lukas Trombach, Klaus Harms, Petr Zimčík, Veronika Nováková, Ralf Tonner, Jörg Sundermeyer
Org. Biomol. Chem. 2018, 16, 6586, DOI

Structure and vibrational properties of the PTCDA/Ag(111) interface: Bilayer vs. monolayer

Nikolay L. Zaitsev, Peter Jakob, Ralf Tonner
J. Phys. Condens. Matter 2018, 30, 354001, DOI (Special Issue on Internal Interfaces)

Trendbericht Theoretische Chemie 2017: Quantenchemie für Funktionsmaterialien

Ralf Tonner
Nachrichten aus der Chemie 2018, 66, 316, DOI

Computational analysis of the competitive bonding and reactivity pattern of a bifunctional cyclooctyne on Si(001)

Lisa Pecher, Ralf Tonner
Theor. Chem. Acc. 2018, 137, 48, DOI

Ab initio calculations of the concentration dependent band gap reduction in dilute nitrides

Phil Rosenow, Lars C. Bannow, Eric W. Fischer, Wolfgang Stolz, Kerstin Volz, Stephan W. Koch, Ralf Tonner
Phys. Rev. B 2018, 97, 075201, DOI

Bond Insertion at Distorted Si(001) Subsurface Atoms

Lisa Pecher, Ralf Tonner
Inorganics 2018, 6, 17, DOI
MDPI 2019, Coordination Chemistry of Silicon, 94, DOI

Ternary Iodido Bismuthates and the Special Role of Copper

Natalie Dehnhardt, Hendrik Borkowski, Johanna Schepp, Ralf Tonner, Johanna Heine
Inorg. Chem. 2018, 57, 633, DOI

Comparison of the periodic slab approach with the finite cluster description for metal-organic interfaces at the example of PTCDA on Ag(110)

Jaita Banerjee, Stefan Behnle, Martin C. E. Galbraith, Volker Settels, Bernd Engels, Ralf Tonner, Reinhold F. Fink
J. Comput. Chem. 2018, 39, 844, DOI (arXiv)

Gas phase chemistry of Trimethylboron in thermal chemical vapor deposition

Mewlude Imam, Laurent Souqui, Jan Herritsch, Andreas Stegmüller, Carina Höglund, Susann Schmidt, Richard Hall-Wilton, Hans Högberg, Jens Birch, Ralf Tonner, Henrik Pedersen
J. Phys. Chem. C 2017, 121, 26465, DOI

Modeling the Complex Adsorption Dynamics of Large Organic Molecules: Cyclooctyne on Si(001)

Lisa Pecher, Sebastian Schmidt, Ralf Tonner
J. Phys. Chem. C 2017, 121, 26840, DOI

Ethers on Si(001): A prime example for the common ground between surface science and molecular organic chemistry

Lisa Pecher, Slimane Laref, Marc Raupach, Ralf Tonner,
Angew. Chem. 2017, 129, 15347, DOI
Angew. Chem. Int. Ed. 2017, 56, 15150, DOI

An ab initio based approach to optical properties of semiconductor heterointerfaces

Larc C. Bannow, Phil Rosenow, Philipp Springer, Eric W. Fischer, Jörg Hader, Jerry V. Moloney, Ralf Tonner, Stephan W. Koch
Modelling Simul. Mater. Sci. Eng. 2017, 25, 065001, DOI  (arXiv)

Local Bi ordering in MOVPE grown Ga(As,Bi) by high resolution scanning transmission electron microscopy

Nikolai Knaub, Andreas Beyer, Phil Rosenow, Kakhaber Jandieri, Peter Ludewig, Lars Bannow, Stephan W. Koch, Ralf Tonner, Kerstin Volz
Applied Materials Today 2017, 6, 22, DOI

Site-specific reactivity of ethylene at distorted dangling bond configurations on Si(001)

Lisa Pecher, Gerson Mette, Michael Dürr, Ralf Tonner
ChemPhysChem 2017, 18, 357, DOI (arXiv)

Chemisorption of a strained but flexible molecule: Cyclooctyne on Si(001)

Lisa Pecher, Christoph Schober, Ralf Tonner
Chem. Eur. J. 2017, 23, 5459. DOI

Precursor states of organic adsorbates on semiconductor surfaces are chemisorbed and immobile

Lisa Pecher, Ralf Tonner
ChemPhysChem 2017, 18, 34, DOI

Growth, structural and electronic properties of functional semiconductors studied by first principles

Andreas Stegmüller, Phil Rosenow, Lisa Pecher, Nikolay Zaitsev, Ralf Tonner
In High Performance Computing in Science and Engineering ’16 2016, S. 145, Eds.: W. Nagel, W. Jäger, M. Resch, Springer: Berlin, Heidelberg.
ISBN-10: 3319470655, ISBN-13: 978-3-319-47065-8, DOI

Ab initio modelling of semiconductor epitaxy processes – gas phase, surface and interfaces

Andreas Stegmüller, Phil Rosenow, Ralf Tonner
In Proceedings of the 16th International Conference on Computational and Mathematical Methods in Science and Engineering
CMMSE 2016, 5, 1489. ISBN-13: 978-84-608-6082-2 PDF

Realistic modeling of semiconductor properties by first principles calculations

Andreas Stegmüller, Ralf Tonner
InSiDE 2016, 14, 69, Link

Adsorption geometry and the interface states: The relaxed and compressed phases of NTCDA/Ag(111)

Peter Jakob, Nikolay L. Zaitsev, Andreas Namgalies, Ralf Tonner, Ilya A. Nechaev, F. Stefan Tautz, Ulrich Höfer, and Daniel Sanchez-Portal
Phys. Rev. B 2016, 94, 125436, DOI (arXiv)

Towards J/mol Accuracy for the Cohesive Energy of Solid Argon

Peter Schwerdtfeger, Ralf Tonner, Gloria E. Moyano, Elke Pahl
Angew. Chem. 2016, 128, 12387, DOI
Angew. Chem. Int. Ed. 2016, 55, 12200, DOI

Surface chemistry of tert-butylphosphine (TBP) on Si(001) in the nucleation phase of thin-film growth

Andreas Stegmüller, Katharina Werner, Marcel Reutzel, Andreas Beyer, Phil Rosenow, Ulrich Höfer, Wolfgang Stolz, Kerstin Volz, Michael Dürr, Ralf Tonner
Chem. Eur. J. 2016, 22, 14920, DOI

Lewis acids as activators in CBS-catalyzed Diels-Alder reactions – distortion induced Lewis acidity enhancement of SnCl4

Alexander R. Nödling, Robert Möckel, Ralf Tonner, Gerhard Hilt
Chem. Eur. J. 2016, 22, 13171, DOI

Difluoro Borenium Cation stabilized by Hexaphenyl Carbodiphosphorane: a concise study on the molecular and electronic structure of [(Ph3P)2C⇉BF2][BF4]

Jörn E. Münzer, Pascual Oña-Burgos, Bernhard Neumüller, Ralf Tonner, Ignacio Fernández, Istemi Kuzu
Eur. J. Inorg. Chem. 2016, 2016, 3852, DOI

Advanced NMR Methods and DFT Calculations on the Regioselective Deprotonation and Functionalization of 1,1'-Methylenebis(3-methylimidazole-2-thione)

Mona Bauer, Dejan Premužić, Günther Thiele, Bernhard Neumüller, Ralf Tonner, Álvaro Raya-Barón, Ignacio Fernández, Istemi Kuzu
Eur. J. Inorg. Chem. 2016, 2016, 3756, DOI

Pyramidal Structure Formation at the Interface between III/V Semiconductors and Silicon

Andreas Beyer, Andreas Stegmüller, Jan O. Oelerich, Kakhaber Jandieri, Katharina Werner, Gerson Mette, Wolfgang Stolz, Sergei D. Baranovski, Ralf Tonner, Kerstin Volz
Chem. Mater. 2016, 28, 3265, DOI

Electron-vibron coupling at metal-organic interfaces from theory and experiment

Phil Rosenow, Peter Jakob, Ralf Tonner
J. Phys. Chem. Lett. 2016, 7, 1422, DOI

Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

Phil Rosenow, Ralf Tonner
J. Chem. Phys. 2016, 144, 204706, DOI (arXiv)

Configuration Dependence of Band Gap Narrowing and Localization in Dilute GaAs1-xBix Alloys

Lars C. Bannow, Stefan C. Badescu, Oleg Rubel, Phil Rosenow, Jörg Hader, Jerome V. Moloney, Ralf Tonner, Stephan W. Koch
Phys. Rev. B 2016, 93, 205202, DOI (arXiv)

Molecular structure and vibrations of NTCDA monolayers on Ag(111) from density-functional theory and infrared adsorption spectroscopy

Ralf Tonner, Phil Rosenow, Peter Jakob
Phys. Chem. Chem. Phys. 2016, 18, 6316, DOI

Efficient nitrogen incorporation in GaAs using novel metal organic As-N precursors

Eduard Sterzer, Andreas Beyer, Lukas Nattermann, Lennart Duschek, Benjamin Ringler, Bernhard Leube, Andreas Stegmüller, Ralf Tonner, Carsten von Hänisch, Wolfgang Stolz, Kerstin Volz
J. Cryst. Growth 2016, 439, 19, DOI

From Small Fullerenes to the Graphene Limit: A Harmonic Force-Field Method for Fullerenes and a Comparison to Density Functional Calculations for Goldberg-Coxeter Fullerenes up to C980

Lukas Wirz, Ralf Tonner, Andreas Hermann, Rebecca Sure and Peter Schwerdtfeger
J. Comput. Chem. 2016, 37, 10, DOI (Schleyer Ausgabe)

Interface morphology and composition of Ga(NAsP) quantum well structures for monolithically integrated LASERs on silicon substrates

Tatjana Wegele, Andreas Beyer, Peter Ludewig, Phil Rosenow, Lennart Duschek, Kakhaber Jandieri, Ralf Tonner, Wolfgang Stolz, Kerstin Volz
J. Phys. D: Appl. Phys. 2016, 49, 075108, DOI

Interfacial properties and growth dynamics of semiconductor interfaces

Phil Rosenow, Andreas Stegmüller, Lisa Pecher, Ralf Tonner
In High Performance Computing in Science and Engineering '15 2016, S. 199, Eds.: W. E. Nagel, W. Jäger, M. Resch, , Springer, Berlin, Heidelberg, DOI


Inelastic Decay of Electrons in Shockley-type Metal-Organic Interface States

Stephan S. Tsirkin, Nikolay L. Zaitsev, Ilya A. Nechaev, Ralf Tonner, Ulrich Höfer und Eugene V. Chulkov
Phys. Rev. B 2015, 92, 235434, DOI (arXiv)

Rhodium(I) and Iridium(I) Complexes of the Conformationally Rigid IBioxMe4 Ligand: Computational and Experimental Studies of Unusually Tilted NHC Coordination Geometries

Jan-Niclas Luy, Simone A. Hauser, Adrian B. Chaplin and Ralf Tonner
Organometallics 2015, 34, 5099, DOI

Iridium Complexes of the Conformationally Rigid IBioxMe4 Ligand: Hydride Complexes and Dehydrogenation of Cyclooctene

Simone A. Hauser, Ralf Tonner and Adrian B. Chaplin
Organometallics 2015, 34, 4419, DOI

Gas Phase Chemical Vapor Deposition Chemistry of Triethylboron Probed by Boron-Carbon Thin Film Deposition and Quantum Chemical Calculations

Mewlude Imam, Konstantin Gaul, Andreas Stegmüller, Carina Höglund, Jens Jensen, Lars Hultman, Jens Birch, Ralf Tonner, Henrik Pedersen
J. Mater.
Chem. C 2015, 3, 10898, DOI

A quantum chemical descriptor for CVD precursor design: predicting decomposition rates of TBP and TBAs isomers and derivatives

Andreas Stegmüller, Ralf Tonner
Chem. Vap. Deposition 2015, 21, 161, DOI

β-hydrogen elimination mechanism in the absence of low-lying acceptor orbitals in EH2(t-C4H9) (E = N-Bi)

Andreas Stegmüller, Ralf Tonner
Inorg. Chem. 2015, 54, 6363, DOI

A periodic Energy Decomposition Analysis (pEDA) method for the Investigation of Chemical Bonding in Extended Systems

Marc Raupach, Ralf Tonner
J. Chem. Phys. 2015, 142, 194105, DOI

GaP/Si: Studying Semiconductor Growth Characteristics with Realistic Quantum-Chemical Models

Andreas Stegmüller, Ralf Tonner
In High Performance Computing in Science and Engineering ’14 2015, S. 205, Eds.: W. Nagel, W. Jäger, M. Resch, Springer, Berlin, Heidelberg, DOI

New mono-, bi- and tetranuclear palladium(II) complexes containing 3-mercapto-1,2,4-triazole derivative: synthesis, characterization, crystal structure and density functional theory (DFT) calculations

Mitra Ghassemzadeh, Bernhard Neumüller, Ralf Tonner, Samira Bahemmat, Ali Gouran
Monatsh. Chem. 2015, 146, 57, DOI

A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory

Rebecca Sure, Ralf Tonner, Peter Schwerdtfeger
J. Comput. Chem. 2015, 36, 88, DOI

The dimeric nature of bonding in gallium: from small clusters to the α-gallium phase

Ralf Tonner, Nicola Gaston
Phys. Chem. Chem. Phys. 2014, 16, 24244, DOI

Complex surface chemistry of an otherwise inert solvent molecule: tetrahydrofuran on Si(001)

Gerson Mette, Marcel Reutzel, Ruben Bartholomäus, Slimane Laref, Ralf Tonner, Michael Dürr, Ulrich Koert, Ulrich Höfer
Chem. Phys. Chem. 2014, 15, 3725, DOI

A quantum chemical study on gas phase decomposition pathways of triethylgallane (TEG, Ga(C2H5)3) and tert-butylphosphine (TBP, PH2(t-C4H9)) under MOVPE conditions

Andreas Stegmüller, Phil Rosenow, Ralf Tonner
Phys. Chem. Chem. Phys. 2014, 16, 17018, DOI

Donor–Acceptor Complexes of Main-Group Elements

Gernot Frenking, Ralf Tonner
The Chemical Bond – Chemical Bonding Across the Periodic Table 2014, S. 71, Eds.: Gernot Frenking, S. Shaik, Wiley-VCH, Weinheim, DOI

New bonding modes of carbon and heavier group 14 atoms Si–Pb

Gernot Frenking, Ralf Tonner, Susanne Klein, Nozomi Takagi, Takayazu Shimizu, Andreas Krapp, Krishna. K. Pandey, Pattiyil Parameswaran
Chem. Soc. Rev. 2014, 43, 5106, DOI

Quantitative investigation of bonding characteristics in ternary Zintl Anions. Charge and Energy Analysis of [Sn2E152(ZnPh)]- (E15 = Sb, Bi) and [Sn2Sb5(ZnPh)2]3-

Marc Raupach, Stefanie Dehnen, Ralf Tonner
J. Comput. Chem. 2014, 35, 1045, DOI

Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms

Lukas N. Wirz, Ralf Tonner, James Avery, Peter Schwerdtfeger
J. Chem. Inf. Mod. 2014, 54, 121, DOI

Formation of an Organic/Metal Interface State from a Shockley Resonance

Martin C. E. Galbraith, Manuel Marks, Ralf Tonner, Ulrich Höfer
J. Phys. Chem. Lett. 2014, 5, 50, DOI

Synthesis and characterization of the silylated hexaphenyl carbodiphosphorane [Me3SiC(PPh3)2][CF3SO3]

Istemi Kuzu, Nis-Julian H. Kneusels, Mona Bauer, Bernhard Neumüller, Ralf Tonner
Z. Anorg. Allg. Chem. 2014, 640, 417, DOI

From Molecules to Thin Films: GaP Nucleation on Si Substrates

Andreas Stegmüller, Ralf Tonner
In High Performance Computing in Science and Engineering ’13 2013, S. 185, Eds.: W. E. Nagel, D. H. Kröner, M. M. Resch, 185, Springer International Publishing, DOI


Gernot Frenking, Ralf Tonner
In Contemporary Carbene Chemistry 2013, Eds.: R. A. Moss, M. P. Doyle, S. 216, John Wiley & Sons, Inc., DOI

Syntheses, Structures and Electronic Properties of a New Series of Tellurides x2- (x = 1 – 4)
Günther Thiele, Niels Lichtenberger, Ralf Tonner, Stefanie Dehnen
Z. Anorg. Allg. Chem. 2013, 639, 2809, DOI

Vibrational Davydov-Splittings and Collective Mode Polarizations in Oriented Organic Semiconductor Crystals

Tobias Breuer, Mehmet Celik, Peter Jakob, Ralf Tonner, Gregor Witte
J. Phys. Chem. C 2012, 116, 14491, DO); Korrektur DOI

A DFT-D Study of Structural and Energetic Properties of TiO2 modifications

Jonas Möllmann, Stephan Ehrlich, Ralf Tonner, Stefan Grimme
J. Phys. Condens. Matter 2012, 24, 424206, DOI

Stability of Gas-Phase Tartaric Acid Anions Investigated by Quantum-Chemistry, Mass Spectrometry, and Infrared Spectroscopy

Ralf Tonner, Peter Schwerdtfeger, Amanda L. May, Jeffrey D. Steill, Giel Berden, Jos Oomensm, Shawn R. Campagna, Robert N. Compton
J. Phys. Chem. A 2012, 116, 4789, DOI

Understanding the Regioselectivity in Scholl Reactions for the Synthesis of Oligoarenes

Michael Danz, Ralf Tonner, Gerhard Hilt
Chem. Comm. 2012, 48, 377, DOI

Carbodiphosphorane-analogues E(PPh3)2 with E = C–Pb. A theoretical study with implications for ligand design

Nozomi Takagi, Ralf Tonner, Gernot Frenking
Chem. Eur. J. 2012, 18, 1772, DOI

Synthesis of Highly Stable 1,3-Diaryl-1H-1,2,3-triazol-5-ylidenes and Their Applications in Ruthenium-Catalyzed Olefin Metathesis

Jean Bouffard, Benjamin K. Keitz, Ralf Tonner, Gregorio Guisado-Barrios, Gernot Frenking, Robert H. Grubbs, Guy Bertrand
Organometallics 2011, 30, 2617, DOI

N-Heterocyclic carbenes versus transition metals for stabilizing phosphinyl radicals

Olivier Back, Bruno Donnadieu, Moritz von Hopffgarten, Susanne Klein, Ralf Tonner, Gernot Frenking, Guy Bertrand,
Chem. Sci. 2011, 2, 858, DOI

Carbodicarbenes—divalent carbon(0) compounds exhibiting carbon–carbon donor–acceptor bonds

Ralf Tonner, Gernot Frenking
Wiley Interdiscip. Rev. Comput. Mol. Sci. 2011, 1, 869, DOI

Antwort zum Kommentar auf „Theoretical investigations into the enantiomeric and racemic forms of α-(trifluoromethyl)lactic acid

Ralf Tonner, Vadim A. Soloshonok, Peter Schwerdtfeger
Phys. Chem. Chem. Phys. 2011, 13, 4161, DOI

Packed to the Rafters: Filling up C60 with Rare Gas Atoms

Ralf Tonner, Gernot Frenking, Matthias Lein, Peter Schwerdtfeger
Chem. Phys. Chem. 2011, 12, 2081, DOI

Theoretical investigations into the enantiomeric and racemic forms of α-(trifluoromethyl)lactic acid

Ralf Tonner, Vadim A. Soloshonok, Peter Schwerdtfeger
Phys. Chem. Chem. Phys. 2011, 13, 811, DOI
(Themenheft „Homochirality and the origin of life.”)

Gallium Halides as Alternative Ligands to CO and N2 in Transition-Metal Complexes: A Bonding Analysis

José A. Gámez, Ralf Tonner, Gernot Frenking
Organometallics 2010, 29, 5676, DOI

P-Heterocyclic Carbenes as Effective Catalysts for the Activation of Single and Multiple Bonds. A Theoretical Study

Markus Rullich, Ralf Tonner, Gernot Frenking
New. J. Chem. 2010, 34, 1760, DOI

Isolation of a Low-Coordinate Rhodium Phosphine Complex Formed by C–C Bond Activation of Biphenylene

Adrian B. Chaplin, Ralf Tonner, Andrew S. Weller
Organometallics 2010, 29, 2710, DOI

Carbodicarbenes and Related Divalent Carbon(0) Compounds

Susanne Klein, Ralf Tonner, Gernot Frenking
Chem. Eur. J. 2010, 16, 10160, DOI, Korrektur DOI

Adsorption of Proline and Glycine on the TiO2(110) Surface: A Density Functional Theory Study

Ralf Tonner
Chem. Phys. Chem. 2010, 11, 1053, DOI

Reaction of Double Ylide C(PPh3)2 with [W(CO)6] – Crystal Structures of [(CO)5W(CCPPh3)] and [(CO)5W{η1-O2C2(PPh3) 2}] and Bonding Analyses of [TM(CCPR3)] Compounds

Wolfgang Petz, Bernhard Neumüller, Ralf Tonner
Eur. J. Inorg. Chem. 2010, 12, 1872, DOI

A Systematic Density Functional and Wavefunction Based Study on Dicarboxyl Dianions -O2C-R-CO2- with R=C2, C2X2, C2X4, and C6X4 (X=H, F)

Ralf Tonner, Matthias Lein, Ralf Wesendrup, Peter Schwerdtfeger
Theo. Chem. Acc. 2010, 126, 129, DOI


Carbodiphosphorane C(PPh3)2 as Single and Twofold Lewis Base with Boranes: Synthesis, Crystal Structures and Theoretical Studies of [H3B{C(PPh3)2}] and [{(μ-H)H4B2}{C(PPh3)2}]+

Wolfgang Petz, Florian Öxler, Bernhard Neumüller, Ralf Tonner, Gernot Frenking
Eur. J. Inorg. Chem. 2009, 29–30, 4507, DOI

Tolman’s Electronic Parameters for Divalent Carbon(0) Compounds

Ralf Tonner, Gernot Frenking
Organometallics 2009, 28, 3901, DOI

Divalent carbon(0) compounds

Ralf Tonner, Gernot Frenking
Pure Appl. Chem. 2009, 81, 597, DOI

π-Bonding in the Complexes of Benzannulated Biscarbenes, -germylenes and -stannylenes: An Experimental and Theoretical Study

F. Ekkehardt Hahn, Alexander V. Zabula, Tania Pape, Alexander Hepp, Ralf Tonner, Robin Haunschild, Gernot Frenking
Chem. Eur. J. 2008, 14, 10716, DOI

First and Second Proton Affinites of Carbon Bases

Ralf Tonner, Greta Heydenrych, Gernot Frenking
Chem. Phys. Chem. 2008, 9, 1474, DOI

Molecular electrostatic potentials of divalent carbon(0) compounds

Milind M. Deshmukh, Shridhar R. Gadre, Ralf Tonner; Gernot Frenking
Phys. Chem. Chem. Phys. 2008, 10, 2298, DOI

Are carbodiphoshoranes better ligands than N-heterocyclic carbenes for Grubb’s catalysts?

Ralf Tonner, Gernot Frenking
Chem. Comm. 2008, 13, 1584, DOI

Divalent Carbon(0) Chemistry. Part 2: Protonation and Complexes With Main Group and Transition Metal Lewis Acids

Ralf Tonner, Gernot Frenking
Chem. Eur. J. 2008, 14, 3273, DOI

Divalent Carbon(0) Chemistry. Part 1: Parent Compounds

Ralf Tonner, Gernot Frenking
Chem. Eur. J. 2008, 14, 3260,  DOI

The ABCs of Multiple Bonding

Ralf Tonner, Gernot Frenking
Science 2007, 318, 746, DOI

Bonding Analysis of N-Heterocyclic Carbene Tautomers and Phosphine Ligands in Transition-Metal Complexes: A Theoretical Study

Ralf Tonner, Greta Heydenrych, Gernot Frenking
Chem. Asian J. 2007, 2, 1555, DOI

(Ph4P)2[Be2F6]•2CH3CN: Synthese, Schwingungsspektrum, Kristallstruktur und quantenchemische Rechnungen

Ralf Tonner, Gernot Frenking, Bernhard Neumüller, Kurt Dehnicke
Z. Anorg. Allg. Chem. 2007, 8, 1183, DOI

C(NHC)2: zweibindige Kohlenstoff(0)-Verbindungen mit N-heterocyclischen Carbenliganden – theoretische Belege für eine Molekümasse mit vielversprechenden Eigenschaften

Ralf Tonner, Gernot Frenking
Angew. Chem. 2007, 119, 8850, DOI
Angew. Chem. Int. Ed. 2007, 46, 8695, DOI

Theoretical chemistry: The six-bond bound

Gernot Frenking, Ralf Tonner
Nature 2007, 446, 276, DOI

Reply to Réplique: A New Concept for Bonding in Carbodiphosphoranes?

Gernot Frenking, Bernhard Neumüller, Wolfgang Petz, Ralf Tonner, Florian Öxler
Angew. Chem. 2007, 119, 3044, DOI

Carbodiphosphorane: die Chemie von zweibindigem Kohlenstoff(0)

Ralf Tonner, Florian Öxler, Bernhard Neumüller, Wolfgang Petz, Gernot Frenking
Angew. Chem. 2006, 118, 8206, DOI
Angew. Chem. Int. Ed. 2006, 45, 8038, DOI, Korrektur DOI
Highlight in: Science 2006, 314, 1050; C&EN 2007, 85, 37; Nach. Chem. 2007, 55, 7.

Computational Chemistry

Ralf Tonner, Gernot Frenking
In High Performance Computing in Science and Engineering ’ 05 2006, S. 245, Eds. W. Nagel, W. Jäger, M. Resch, Springer: Berlin, Heidelberg, DOI

Extension of the Lennard-Jones potential: Theoretical investigations into rare-gas clusters and crystal lattices of He, Ne, Ar, and Kr using many-body interaction expansions

Peter Schwerdtfeger, Nicola Gaston, Robert P. Krawczyk, Ralf Tonner, Gloria E. Moyano
Phys. Rev. B 2006, 73, DOI

Density functional calculations for static dipole interaction polarizabilities of NeN cluster up to N < 30

Ralf Tonner, Peter Schwerdtfeger
In Lecture Series on Computer and Computational Sciences: The Frontiers of Computational Science 2005, 3, S. 223, Eds. G. Maroulis, T. Simos, Brill Academic Publishers: Leiden, The Netherlands

Experimental and Theoretical Studies of Carbodiphosphorane–CX2Aadducts with Unusual Bonding Situations: Preparation, Crystal Structures, and Bonding Analyses of S2CC(PPh3)2, O2CC(PPh3)2, and [(CO)4MS2CC(PPh3)2] (M = Cr, Mo, W)

Wolfgang Petz, Christian Kutschera, Maya Heitbaum, Gernot Frenking, Ralf Tonner, Bernhard Neumüller
Inorg. Chem. 2005, 44, 1263, DOI



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