Publications

130
Elucidating the Reaction Mechanism of Atomic Layer Deposition of Al₂O₃ with a Series of Al(CH₃)_xCl_3−x and Al(C_yH2_y+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, and S. F. Bent*
J. Am. Chem. Soc., 2022, 144, 11757-11766, DOI

129
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, DOI

128
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, 8, 11979–11987, DOI

127
[SMe₃]₂[Bi₂Ag₂I₁₀], a silver iodido bismuthate with an unusually small band gap
J. Möbs, S. Pan, R. Tonner-Zech, J. Heine, DOI

126
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, and St. F. Bent
Chem. Mater. 2022, XXXX, XXX, XXX-XXX, DOI

125
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. of Computional Chemistry, Volume 43, Issue 12, 2022.  DOI

126
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, and St. F. Bent
Chem. Mater. 2022, XXXX, XXX, XXX-XXX, DOI

125
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. of Computional Chemistry, Volume 43, Issue 12, 2022.  DOI

124

 

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

123
Alkyne-Functionalized Cyclooctyne on Si(001): Reactivity Studies and Surface Bonding from an Energy Decomposition Analysis Perspective
F. Pieck and R. Tonner-Zech
Molecules 2021, 26(21), 6653; DOI

122
Surface functionalization with nonalternant aromatic compounds: a computational study of azulene and naphthalene on Si(001)
F. Kreuter, R. Tonner
J. Phys.: Condens. Matter 33 444003, 2021, DOI

121
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
Chemistry A European Journal,  Volume27, Issue40, July 16, 2021, Pages 10274-1028, DOI

120
Click Chemistry in Ultra-high Vacuum – Tetrazine Coupling with Methyl Enol Ether Covalently Linked to Si(001)
T., J. Meinecke, L. Freund, Chr. Länger, J.-N. Luy, R, Tonner, U. Koert, M. Dürr
Chemistry A European Journal, Volume27, Issue31, June 1, 2021, Pages 8082-8087, DOI

119
Organic Functionalization on the Non-Ideal Si(001) Surface – Structure, Bonding and Reactivity
J.-N. Luy, R. Tonner
J. Phys. Chem. C 2021, 125, 10, 5635–5646, DOI

118
Efficient hierarchical models for reactivity of organic layers on semiconductor surfaces
J.-N. Luy, M. Molla, L. Pecher, R. Tonner
J. Comput. Chem. Volume 42, Issue 12 2021 DOI

117
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, DOI

116
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, and M. Dürr
ChemPhysChem, 2021, 22, 404, DOI

115
Towards self-doping multimetal porphyrin systems
U. Lehmann, R. Goddard, R. Tonner, M. T. Reetz
J. Porphyr. Phthalocyanines, 2021, 25, 162., DOI

114
Complementary Base Lowers the Barrier in SuFEx Click Chemistry for Primary Amine Nucleophiles
J.-N. Luy, R. Tonner
ACS Omega, 2020, 5, 31432., DOI

113
Effect of hetero-aromaticity on adsorption of pyrazine on the Ge(100)-2×1 surface
T. E. Sandoval, F. Pieck, R. Tonner, and S. F. Bent
J. Phys. Chem. C, 2020, 124, 22055, DOI

112
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., DOI

111
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

110
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, DOI

109
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, DOI

108
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, DOI

107
Enhanced Bonding of Pentagon–Heptagon Defects in Graphene to Metal Surfaces: Insights from the Adsorption of Azulene and Naphthalene to Pt(111)
Benedikt P. Klein, S. Elizabeth Harman, Lukas Ruppenthal, Griffin M. Ruehl, Samuel J. Hall, Spencer J. Carey, Jan Herritsch, Martin Schmid, Reinhard J. Maurer, Ralf Tonner, Charles T. Campbell, J. Michael Gottfried
Chem. Mater., 2020, 32, 1041, DOI

106
The Molecule-Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111)
Benedikt P. Klein, Juliana M. Morbec, Markus Franke, Katharina K. Greulich, Malte Sachs, Shayan Parhizkar, François C. Bocquet, Martin Schmid, Samuel J. Hall, Reinhard J. Maurer, Bernd Meyer, Ralf Tonner, Christian Kumpf, Peter Kratzer, J. Michael Gottfried
J. Phys. Chem. C, 2019, 123, 29219, DOI

105
Template-controlled on-surface synthesis of a lanthanide supernaphthalocyanine and its open-chain polycyanine counterpart
Qitang Fan, Jan-Niclas Luy, Martin Liebold, Katharina Greulich, Malte Zugermeier, Jörg Sundermeyer, Ralf Tonner, J. Michael Gottfried
Nat. Commun., 2019, 10, 5042, DOI

104
Synthesis of a two-dimensional organic–inorganic bismuth iodide metalate through in situ formation of iminium cations
Natalie Dehnhardt, Jan-Niclas Luy, Marvin Szabo, Mirco Wende, Ralf Tonner, Johanna Heine
Chem. Commun., 2019, TBD, TBD., DOI

103
[{(PhSn)₃SnS₆}{(MCp)₃S₄}] (M = W, Mo): Minimal Molecular Models of the Covalent Attachment of Metal Chalcogenide Clusters on Doped Transition Metal Dichalcogenide Layers
Eike Dornsiepen, Fabian Pieck, Ralf Tonner, Stefanie Dehnen
J. Am. Chem. Soc., 2019, 141, 16494, DOI

102
Understanding the correlation between electronic coupling and energetic stability of molecular crystal polymorphs: The instructive case of quinacridone
Christian Winkler, Andreas Jeindl, Florian Mayer, Oliver T. Hofmann, Ralf Tonner, Egbert Zojer
Chem. Mater., 2019, 31, 7054, DOI (Festschrift für Jean-Luc Brédas zum 65. Geburtstag)

101
Conditional Singlet Oxygen Generation via DNA-targeted Tetrazine Bioorthogonal Reaction
Greta Linden, Lei Zhang, Fabian Pieck, Uwe Linne, Dmitri Kosenkov, Ralf Tonner, Olalla Vázquez
Angew. Chem., 2019, 131, 13000. Titelseite (DOI), DOI
Angew. Chem. Int. Ed., 2019, 58, 12868. Titelseite (DOI), DOI

100
Inorganic and organic functionalisation of silicon studied by density functional theory
Fabian Pieck, Lisa Pecher, Jan-Niclas Luy, Ralf Tonner
In High Performance Computing in Science and Engineering ’18 2018, S. 153, Eds.: W. Nagel, W. Jäger, M. Resch, Springer: Berlin, Heidelberg.
ISBN-10: 3030133249, ISBN-13: 978-3-030-13324-5, DOI

99
Spin-orbit split two-dimensional states of BiTeI/Au(111) interfaces
Nikolay Zaitsev, Ralf Tonner, Ilya A. Nechaev
J. Phys. Condens. Matter 2019, 31, 204001., DOI (Special Issue on Internal Interfaces)

98
Molecular Topology and the Surface Chemical Bond: Alternant Versus Nonalternant Aromatic Systems as Functional Structural Elements
Benedikt P. Klein, Nadine J. van der Heijden, Stefan R. Kachel, Markus Franke, Claudio K. Krug, Katharina K. Greulich, Lukas Ruppenthal, Philipp Müller, Phil Rosenow, Shayan Parhizkar, François C. Bocquet, Martin Schmid, Wolfgang Hieringer, Reinhard J. Maurer, Ralf Tonner, Christian Kumpf, Ingmar Swart, J. Michael Gottfried
Phys. Rev. X 2019, 9, 011030, DOI

97
Deriving bonding concepts for molecules, surfaces and solids with energy decomposition analysis for extended systems (pEDA)
Lisa Pecher, Ralf Tonner
WIREs Computational Molecular Science 2019, 9, e1401, DOI
Referenziert von: HLRS News, Bioengineer.com, BrightSurf.com, CMFE News, EurekAlert!, Facts N Trends, manufacturing.net, PHYS.ORG

 

96
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

95
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

94
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

93
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)

92
Trendbericht Theoretische Chemie 2017: Quantenchemie für Funktionsmaterialien
Ralf Tonner
Nachrichten aus der Chemie 2018, 66, 316, DOI

91
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

90
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

89
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

88
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

87
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)

86
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

85
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

84
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

83
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)

82
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

81
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)

80
Chemisorption of a strained but flexible molecule: Cyclooctyne on Si(001)
Lisa Pecher, Christoph Schober, Ralf Tonner
Chem. Eur. J. 2017, 23, 5459. DOI

79
Precursor states of organic adsorbates on semiconductor surfaces are chemisorbed and immobile
Lisa Pecher, Ralf Tonner
ChemPhysChem 2017, 18, 34, DOI

78
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

77
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

76
Realistic modeling of semiconductor properties by first principles calculations
Andreas Stegmüller, Ralf Tonner
InSiDE 2016, 14, 69, Link

75
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)

74
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

73
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

72
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

71
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

70
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

69
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

68
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

67
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)

66
Configuration Dependence of Band Gap Narrowing and Localization in Dilute GaAs_1-xBi_x 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)

65
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

64
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

63
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)

62
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

61
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

 

60
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)

59
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

58
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

57
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

56
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

55
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

54
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

53
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

52
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

51
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

50
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

49
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

48
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

47
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

46
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

45
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

44
Structure and Properties of the Nonface-Spiral Fullerenes T-C₃₈₀, D_3-C₃₈₄, D_3-C₄₄₀, and D_3-C₆₇₂ and Their Halma and Leapfrog Transforms
Lukas N. Wirz, Ralf Tonner, James Avery, Peter Schwerdtfeger
J. Chem. Inf. Mod. 2014, 54, 121, DOI

43
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

42
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

41
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

40
Carbodicarbenes
Gernot Frenking, Ralf Tonner
In Contemporary Carbene Chemistry 2013, Eds.: R. A. Moss, M. P. Doyle, S. 216, John Wiley & Sons, Inc., DOI

39
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

38
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

37
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

36
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

35
Understanding the Regioselectivity in Scholl Reactions for the Synthesis of Oligoarenes
Michael Danz, Ralf Tonner, Gerhard Hilt
Chem. Comm. 2012, 48, 377, DOI

34
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

33
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

32
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

31
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

30
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

29
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

28
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.”)

27
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

26
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

25
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

24
Carbodicarbenes and Related Divalent Carbon(0) Compounds
Susanne Klein, Ralf Tonner, Gernot Frenking
Chem. Eur. J. 2010, 16, 10160, DOI, Korrektur DOI

23
Adsorption of Proline and Glycine on the TiO₂(110) Surface: A Density Functional Theory Study
Ralf Tonner
Chem. Phys. Chem. 2010, 11, 1053, DOI

22
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

21
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

 

20
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

19
Tolman’s Electronic Parameters for Divalent Carbon(0) Compounds
Ralf Tonner, Gernot Frenking
Organometallics 2009, 28, 3901, DOI

18
Divalent carbon(0) compounds
Ralf Tonner, Gernot Frenking
Pure Appl. Chem. 2009, 81, 597, DOI

17
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

16
First and Second Proton Affinites of Carbon Bases
Ralf Tonner, Greta Heydenrych, Gernot Frenking
Chem. Phys. Chem. 2008, 9, 1474, DOI

15
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

14
Are carbodiphoshoranes better ligands than N-heterocyclic carbenes for Grubb’s catalysts?
Ralf Tonner, Gernot Frenking
Chem. Comm. 2008, 13, 1584, DOI

13
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

12
Divalent Carbon(0) Chemistry. Part 1: Parent Compounds
Ralf Tonner, Gernot Frenking
Chem. Eur. J. 2008, 14, 3260,  DOI

11
The ABCs of Multiple Bonding
Ralf Tonner, Gernot Frenking
Science 2007, 318, 746, DOI

10
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

9
(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

8
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

7
Theoretical chemistry: The six-bond bound
Gernot Frenking, Ralf Tonner
Nature 2007, 446, 276, DOI

6
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

5
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.

4
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

3
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

2
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

1
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

 

• 72: “Zero, (one), two and three dimensions of chemical bonding”, Konferenz, 14th annual conference of the graduate school BuildMoNa Leipzig, 03/2022 
• 71: „Metal/organic interfaces: bonding, aromaticity and reactivity”, Online-Workshop, Kiel/Nanjung, 01/2022 (Schauermann)
• 70: „Theoretical chemistry for complex materials”, Seminar, Theorie-Seminar, Heidelberg, 12/2021 (Dreuw)
• 69: „Zero, (one), two and three dimensions of chemical bonding”, Konferenz, Virtual Conference on Computational Chemistry (VCCC-14), Mauritius, 08/2021   
• 68: „Computational chemistry for functional materials”, Seminar, Felix-Bloch-Institut für Festkörperphysik, Leipzig, 04/2021 (Grundmann)
• 67: „Zero, (one), two and three dimensions of chemical bonding”, Seminar, SFB 1349 Fluor-spezifische Wechselwirkungen, Berlin, 03/2021
• 66: „TBA“, Konferenz, Swedish Chemical Society Meeting (SCS2020), Linköping/S, 06/2020 (Keynote talk, accepted, shifted to 2022)
• 65: „TBA“ Konferenz, CBOND2020 (ESCB-3), Amsterdam/NL, 09/2020 (Invitation accepted, shifted to 2022)
• 61: Ab initio modelling of CVD chemistry” (vorläufiger Titel) Konferenz, MRS Fall meeting, Boston (USA) 12/2019
• 60:  „Organic chemistry at surfaces – from numbers to insight” Konferenz, Jaipur (Indien), 01/2019 (Bansal)
• 59:     „Concepts for functional materials from computational chemistry” Seminar, MPI für Kohlenforschung Mülheim, 11/2018 (Neese)
• 58:     „Concepts for functional materials from computational chemistry” Seminar, FHI Berlin, 10/2018 (Scheffler)
• 57:     „From precursor design to growth mechanisms – impact and prospects of ab initio modelling in atomic scale processing” Workshop on Semiconductor Surface Chemistry, Konferenz, HERALD Summit, Braga (Portugal), 09/2018 (Plenary talk)
• 56:     „More than dimers – the impact of strain on surface reactivity at silicon” Workshop on Semiconductor Surface Chemistry, 2nd European Symposium on Chemical Bonding, Oviedo (Spanien), 09/2018
• 55:    „(In)organic surface functionalization in silico – from concepts to interfaces” Workshop on Semiconductor Surface Chemistry, Telluride (USA), 07/2018
• 54:     „Organic chemistry at surfaces – from numbers to insight” Seminar, OC und Center for Multiscale Theory and Computation, Münster, 06/2018 (Neugebauer, Fest-Kolloquium anlässlich des 70. Geburtstages von Prof. E.-U. Würthwein)
• 53: „Computational chemistry for functional materials” Seminar, Institut für Physikalische Chemie, Gießen, 06/2018 (Mollenhauer)
• 52: „Concepts for functional materials from computational chemistry” Seminar, FU Berlin, 06/2018 (Paulus, Tremblay)
• 51: „Concepts for functional materials from computational chemistry” Seminar, Graz (Österreich), 05/2018 (Boese)
• 50: „Hybrid interfaces via organic chemistry on semiconductors” ACS Spring Conference (Bent Symposium), New Orleans (USA), 03/2018
• 49: „Computational chemistry for functional materials” Seminar, Institut für Physikalische Chemie, Würzburg, 07/2017 (Engel, Mitric, Engels)
• 48: „Surface chemistry for organic-inorganic interfaces – a quantum chemical perspective” Konferenz, 2nd Sino-German Young Scientist Symposium on Structures & Dynamics at Surfaces, Göttingen, 05/2017
• 47: „Concepts for functional materials from computational chemistry” Seminar, EPFL Lausanne/Schweiz, 05/2017 (Corminboeuf)
• 46: „Organic functionalization of semiconductors – concepts from computational chemistry” Seminar, Institut für Theoretische Chemie, Universität Ulm, 05/2017 (Korth, Groß)
• 45: „Funktionsmaterialien verstehen mit molekülchemischen Konzepten – eine quantenmechanische Perspektive” GDCh-Kolloquium, Naturwissenschaftliche Fakultät, Düsseldorf, 02/2017
• 44: „Computational chemistry for functional materials” Seminar, Max-Planck-Institute for Solid State Research, Stuttgart, 01/2017 (Grüneis, Alaavi)
• 43: „Concepts for functional materials from computational chemistry” Seminar, Institut für Physikalische Chemie, Karlsruhe, 12/2016 (Klopper)
• 42: „Organic functionalization of semiconductors – concepts from computational chemistry” Seminar, Institut für Theoretische Chemie, Stuttgart, 11/2016 (Köhn, Werner, Rauhut, Kästner)
• 41:  „Molekülchemische Konzepte für Funktionsmaterialien über das Verständnis elektronischer Struktur” GDCh-Kolloquium, Fachbereich Chemie, Marburg, 11/2016 (Antritts-Vorlesung als Privatdozent)
• 40: „Why care about electrons? A view from the other side of the Born-Oppenheimer approximation” Seminar, Fachbereich Pharmazie, Marburg, 11/2016 (Peter Kolb)
• 39: „Concepts for functional materials from computational chemistry” Konferenz, 52. Symposium Theoretical Chemistry (STC), Bochum, 09/2016 (Preisträger-Vortrag)
• 38: „Surface chemistry for organic–inorganic interfaces – a quantum chemical perspective” Workshop, 17th Workshop of Dynamical Phenomena at Surfaces (WDPS–17), Mailand/Italien, 09/2016
• 37: „What surface and material sciences can learn from bonding analysis” Konferenz, 1st European Symposium on Chemical Bonding (ESCB–1) Rouen/Frankreich, 08/2016 (Plenary talk)
• 36: „Ab initio modelling of elementary steps in chemical vapor deposition – gas phase, surface and interfaces” Seminar, Dpt. of Chemical Engineering, Stanford University (USA), 07/2016 (Stacey Bent)
• 35: „Discovering molecular chemistry concepts in functional materials” Konferenz, International Conference on Chemical Bonding (ICCB 2016), Lihue (USA), 07/2016
• 34: „Ab initio modelling of semiconductor epitaxy processes – gas phase, surface and interfaces” Konferenz, International Conference on Computational and Mathematical Methods in Science and Engineering (CMMSE 2016), Cadiz (Spanien), 07/2016
• 33: „Energy–based bonding analysis for surface and material sciences” Seminar, Université Pierre et Marie Curie, Paris (Benoit Braida), 06/2016
• 32: „Functionalization of surfaces and interfaces – ab initio computations and electronic structure analysis” Physikalisch-chemisches Kolloquium, Universität Göttingen, 01/2016 (Alec Wodtke)
• 31: „In silico functionalization – from precursor chemistry to surface reactions with quantum chemical methods” (Research), „Bonding analysis” (Teaching) Workshop „Chemical Contributions to Semiconductor Development”, Hofheim/Unterfranken, 10/2015
• 30: „OMVPE from first principles – realistic quantum-chemical models for growth and properties” Konferenz, US OMVPE, Big Sky/Montana (USA), 08/2015
• 29: „Functionalization of surfaces and interfaces – ab initio computations and electronic structure analysis” SUNCAT seminar, Dpt. of Chemical Engineering, Stanford University (USA), 07/2015
• 28: „Growth and Interfaces of GaP on silicon – Experiment and theory joining forces” Workshop, Material Sciences Day, Marburg, 07/2015
• 27: „Energy-based chemical bond analysis across dimensions – from transition metal complexes to surface-adsorbate bonding” Inorganic and Physical Chemistry Seminar, Warwick/UK, 06/2015
• 26: „Bonding analysis methods for surfaces and solids – basics and research applications” Workshop, Bonding Analysis, Marburg, 05/2015
• 25: „Thermodynamic and kinetic measures of internal interface building blocks” Workshop, SFB 1083, Marburg, 12/2014
• 24: „Studying Semiconductor Growth Characteristics with Realistic Quantum-Chemical Models” Workshop, WZMW, Marburg, 12/2014
• 23:  „GaP/Si: Studying Semiconductor Growth Characteristics with Realistic Quantum-Chemical Models” Workshop, Höchstleistungsrechenzentrum Stuttgart, Stuttgart, 09/2014
• 22: „Surface Science from a Computational Chemist’s Perspective: From Chemical Bonding to Thin-Film Growth” Industrie-Vortrag, BASF AG, Ludwigshafen, 09/2014
• 21: „The chemical bond in periodic systems – an energy-based method for surface-adsorbate complexes” Konferenz, International Conference on Chemical Bonding (ICCB), Lihue (USA), 07/2014
• 20: „Chemical Bonding and Reactivity on Silicon Surfaces by Dispersion-corrected DFT methods” Seminar, Dpt. of Chemical Engineering, Stanford University (USA), 07/2014 (Stacey Bent)
• 19: „Insight into chemical bonding from partitioning of the bond energy – from 0D to 3D” Konferenz, International Conference on Computational and Mathematical Methods in Science and Engineering (CMMSE 2014), Rota (Spanien), 07/2014
• 18: „Chemical bonding and reactivity on silicon surfaces by dispersion-corrected DFT methods” Seminar, L’Université de Lyon (Frankreich), 12/2013
• 17: „Growth of III/V-Materials on Silicon Surfaces – Insights from DFT-Based Modeling” Konferenz, Advanced Materials and Nanotechnolog (AMN-6), Auckland, Neuseeland, 02/2013
• 16: „Computational Surface Chemistry – Adsorption and thin-film growth on silicon surfaces with density functional methods” Seminar, MacDiarmid Institute for Advanced Materials and Nanotechnology, Auckland, Neuseeland, 02/2013
• 15: „Surfaces and Solids – spectroscopy, adsorption and chemical bonding with density functional methods for organic and inorganic semiconductors” Seminar, School of Chemical and Physical Sciences, Victoria University Wellington, Neuseeland, 02/2013
• 14: „Adsorption on semiconductor surfaces – dispersion-corrected DFT results” Seminar, Center for Theoretical Chemistry and Physics, Massey University, Auckland, Neuseeland, 02/2013
• 13: „Quantum-chemical studies of organic molecular crystals – structure and spectroscopy” Konferenz, International Conference on Computational and Mathematical Methods in Science and Engineering (CMMSE 2012), La Manga, Spanien, 07/2012
• 12: „Growth of III/V-materials on silicon surfaces – insights from DFT-based modeling” Chemisches Kolloquium, Universität Frankfurt, 06/2012 (Max Holthausen)
• 11: „Surfaces and Solids – adsorption, spectroscopy and chemical bonding with dispersion-corrected periodic DFT methods for semiconductors and molecular crystals” Seminar Theoretische Chemie, Universität Erlangen-Nürnberg, 06/2012 (Bernd Meyer)
• 10: „Surfaces and solids – adsorption studies and spectroscopy at metals, semiconductors and molecular crystals with dispersion- corrected periodic DFT methods” Seminar Theoretische Chemie, Universität Potsdam, 03/2012 (Peter Saalfrank)
• 9: „Surfaces and solids – adsorption studies and spectroscopy at metals, semiconductors and molecular crystals with periodic DFT methods” Physikalisch-chemisches Kolloquium, TU Darmstadt, 01/2012 (Robert Berger)
• 8: „Surfaces and solids - adsorption studies and spectroscopy at metals, semiconductors and molecular crystals with periodic DFT methods” Physikalisch-chemisches Kolloquium, Universität Tübingen, 12/2011 (Reinhold Fink)
• 7:  „Molekülkristalle mit periodischen DFT-Methoden” Physikalisch-chemisches Kolloquium, Universität Göttingen, 11/2011 (Martin Suhm)
• 6: „Energy Decomposition Analysis for Periodic Systems” Seminar, SCM and Theorie-Gruppen, Frije Universiteit Amsterdam, 10/2011
• 5: „Atomic and Electronic Structure of Surfaces and Molecular Crystals – Insights from DFT” Seminar, TU München, Prof. Karsten Reuter, 10/2011
• 4: „Adsorption of amino acids on the TiO2(110) surface” Konferenz, MACC-4, Lviv, Ukraine, 06/2011–07/2012
• 3:  „Enantiopurification via sublimation – DFT results for a lactic acid derivative” Seminar, FU Berlin, Prof. Beate Paulus, 01/2011
• 2: „Theoretische Methoden der Oberflächenchemie” Seminar, Philipps-Universität Marburg, Ring-Vorlesung der Fachbereiche Chemie, Physik und der Materialwissenschaften, 11/2010
• 1: „Adsorption of proline and glycine on the TiO2(110) surface – a DFT study” Seminar, Ruhr-Universität Bochum, Lehrstuhl AC II - Prof. Roland Fischer, 07/2010

• 20: „From precursor design to growth mechanisms – ab initio modelling of CVD processes for III/V materials“, EuroCVD 22-Baltic ALD 16 Conference, Luxemburg, 06/2019
• 19:„Strain and non-covalent interactions as driving forces for surface reactivity“, 54. Symposium Theoretische Chemie (STC), Halle, 09/2018
• 18: „Unusual reactivity at silicon from surface constraints“, 9th European Silicon Days, Saarbrücken, 09/2018
• 17: „Explaining organic chemistry at surfaces with energy decomposition analysis“, Chemiedozententagung, Jena, 03/2018 (Vortrag)
• 16: „Learning from Molecular Chemistry - Computational Materials Design“, 7th Bonn Humboldt Award Winners’ Forum “Fundamental Concepts and Principles of Chemical Energy Conversion“, Bonn, 10/2017 (Poster)
• 14: Explaining organic chemistry at surfaces with energy decomposition analysis” 11th Triennial congress of the World Association of Theoretical and Computational Chemists (WATOC) 2017, München, 08/2017
• 13:     „Old mechanism in odd setting – β-H elimination reactions in thin-film deposition” Chemiedozententagung, Marburg, 03/2017
• 12: „Chemical bonding concepts for surface and material sciences” Chemiedozententagung, Heidelberg, 03/2016
• 11: „Explaining unusual reactivity in extended systems with energy-based analyses” Konferenz, 51. Symposium Theoretische Chemie, Potsdam, 09/20154
• 10 : „Adsorption at semiconductor surfaces – an energy analysis method” DPG-Tagung (Spring Meeting + Condensed Matter Section), Dresden, 03/2014
• 9:  „Adsorption at semiconductor surfaces: Quantifying contributions to the chemical bond” Konferenz, 49. Symposium Theoretische Chemie, Erlangen, 09/2013
• 8: „Density-functional study of alkyne adsorption on Si(001) and comparison to STM results” Physics Boat Workshop, Helsinki, Finnland, 06/2013
• 7:  „Adsorption of amino acids on the TiO2(110) surface” DPG-Tagung (Spring Meeting + Condensed Matter Section), Berlin, 03/2012
• 6:  „Vibrational properties of organic thin films from theory and experiment” Modeling of Molecular Properties, Heidelberg, 10/2011
• 5:     „Vibrational properties of organic thin films from theory and experiment” 9th Triennial congress of the World Association of Theoretical and Computational Chemists (WATOC) 2011, Santiago de Compostela/Spanien, 07/2011
• 4:     „Adsorption of proline and glycine on the TiO2(110) surface – a DFT study” 46th Symposium Theoretical Chemistry, Münster, 09/2010
• 3:     „Adsorption of proline and glycine on the TiO2(110) surface – a DFT study” AMN-4 Conference, University of Otago, Dunedin, Neuseeland, 02/2009
• 2:     „Adsorption of proline and glycine on the TiO2(110) surface – a DFT study” IC08 Conference, University of Canterbury, Christchurch, Neuseeland, 12/2008
• 1:     „Are carbodiphoshoranes better ligands than N-heterocyclic carbenes for Grubbs’ catalysts?” Hood Fellow Symposium, University of Auckland, Auckland, Neuseeland, 04/2008

• 06/2020: Jan-Niclas Luy, PhD, Quantum Chemical Studies on Bonding and Reactivity at Hybrid Organic-Inorganic Interfaces
• 11/ 2019: Daniel Grigjanis, MSc-thesis, Area selective ALD on hydroxylated SiO2: A small molecule inhibitor approach investigated by density functional theory
• 10/2017:  Lisa Pecher, PhD, “Adsorption Dynamics and Bonding Analysis of Organic Molecules on Silicon(001) Surfaces”
• 10/2017:  Marius Herbold, M.Sc. thesis, “Ab initio investigations on Si/AlP and Si/GaP heterostructures”
• 03/2017:  Jan-Niclas Luy, M.Sc. thesis, “Density functional studies of tetrapyrroles on Ag(111)”
• 03/2017:  Fabian Pieck, M.Sc. thesis, “Quantenchemische Untersuchung zur Initialisierung des Lagenwachstums von Molybdänsulfid in der Atomlagendeposition”
• 11/2016: Phil Rosenow, PhD, “Atomic and electronic structure of complex 13/15-semiconductors and selected properties of further semiconductors”
• 07/2015:  Marc Raupach, PhD, “Quantum chemical investigations of the chemical Bond on surfaces – Development und application of a Energy-Decomposition method” (in German)
• 07/2015: Andreas Stegmüller, PhD, “Computational Chemistry for the Description of Gallium Phosphide Epitaxy Growth”
• 09/2014:  Lukas Trombach, M.Sc. thesis, “Comparison of anchor groups for phthalocyanines on titanium dioxide surfaces via density functional theory” (in German)
• 09/2014:  Fabian Pieck, B.Sc. thesis, “EDA-NOCV Bonding analysis in ADF and ADF-Band – a comparison” (in German)
• 09/2014:  Jan-Niclas Luy, B.Sc. thesis, “Bonding analysis of IBioxMe4-M(I) complexes with M = Rh, Ir” (in German)
• 09/2014:  Konstantin Gaul, B.Sc. thesis, “Investigation of the chemical reactivity in the MOVPE process via quantum chemical methods” (in German)
• 12/2012:  Christoph Schober, M.Sc. thesis, “Theoretical Investigation of the Adsorption of Ethyne and Cyclooctyne on the Si(001) surface” (in German)
• 06/2012:  Martin Galbraith, M.Sc. thesis, “Investigation of the Electron Dynamics at the Interfaces PFP/Ag(111) and PTCDA/Ag(100) with Two Photon Photoemission and Density Functional Theory” in collaboration with Prof. Höfer, Department of Physics, Marburg (in German)
• 06/2012: Phil Rosenow, M.Sc. thesis, “Theoretical Investigations on the Adsorption of GaP Precursors on the Si(001)(2x1) Surface” (in German)