Veröffentlichungen

2024

• Theoretical investigations and comparisons of the amorphous structures of adamantane-like cluster materials with molecular dynamics simulations, S. Schwan, B. Klee, N. Rinn, P. R. Schreiner, S. Dehnen, W.-C. Pilgrim, D. Mollenhauer, J. Chem. Theory Comput. accepted
• From lithium and sodium superoxides to singlet-oxygen – insights into the mechanism of dissociation using SHARC-MD, D. S. Pietruschka, A. Zaichenko, M. Richter, S. Gräfe, D. Mollenhauer, ChemPhysChem accepted
• Dualism of Remarkable Magnesium Ion Conduction with Low Activation Energy Over a Wide Temperature Range vs. Limited Stability of the Hybrid Composite Electrolyte Mg-MOF-74/MgX2/Propylene Carbonate, R. Maile, W. Zhixuan, A. J. Achazi, K. Wang, P. Henkel, D. Mollenhauer, J. Janek, K. Müller-Buschbaum, Adv. Energy Sustainability Res. 2024, 2300288.
• Insight into the Li/LiPON Interface at the Molecular Level: Interfacial Decomposition and Reconfiguration, K. Wang, J. Janek, D. Mollenhauer, Chem. Mater. 2024, 36, 10, 5133. Inside Cover Image
• Degradable bispiperidone derivative amine networks with monomer recovery, P. Godermajer, A. J. Achazi , D. Mollenhauer, A. Seifert, M. Sommer, Polym. Chem. 2024, 15, 1427.
• Influence of the Coinage Metal(111) Surface on the Orientation of the σ Hole and the Halogen Bonding Strength of Bromo/Iodobenzene, P. Henkel, K. L. H. Pohl, D. Mollenhauer, J. Phys. Chem. C 2024, 128, 14, 5848.
• Deciphering the mechanism of on-surface dehydrogenative C–C coupling reactions, Q. Zhong, J. Jung, D. Kohrs, A. Kaczmarek, D. Ebeling, D. Mollenhauer, H. A. Wegner, A. Schirmeisen, J. Am. Chem. Soc. 2024, 146, 3, 1849.
• Development of a multi-step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes, A. J. Achazi, X. Fataj, P. Rohland, M. D. Hager, U. S. Schubert, D. Mollenhauer, J. Comput. Chem. 2024, 45, 1112. Cover Image
• Static theoretical investigations of organic redox active materials for redox flow batteries, A. Zaichenko, A. J. Achazi, S. Kunz, H. A. Wegner, J. Janek, D. Mollenhauer, Prog. Energy 2024, 6, 012001.

2023

• Development of novel redox-active organic materials based on benzimidazole, benzoxazole, and benzothiazole – a combined theoretical and experimental screening approach, X. Fataj, A. J. Achazi, P. Rohland, E. Schröter, S. Muench, R. Burges, K. L. H. Pohl, D. Mollenhauer, M. D. Hager, U. S. Schubert, Chem. Eur. J. 2023, e202302.
• Theoretical Studies of the Mechanism of Ullmann Coupling of Naphthyl Halogen Derivatives to Binaphtyl on Coinage Metals, J. Jung, D. Mollenhauer, J. Phys. Chem. C 2023, 127, 41, 20284.
• How Adsorption Affects the Energy Release in an Azothiophene-2 Based Molecular Solar−Thermal System, E. Franz, J. Jung, A. Kunz, H. A. Wegner, O. Brummel, D. Mollenhauer, J. Libuda, J. Phys. Chem. Lett. 2023, 14, 6, 1470.
• Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions, S. Schwan, A. J. Achazi, F. Ziese, P. R. Schreiner, K. Volz, S. Dehnen, S. Sanna, D. Mollenhauer, J. Comp. Chem. 2023, 44, 843.
• 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, J. Comput. Chem. 2023, 44, 179.

2022

• Unraveling the Electrochemistry of Verdazyl Species in Acidic Electrolytes for the Application in Redox Flow Batteries, S. Kunz, M. Janse van Rensburg, D. S. Pietruschka, A. J. Achazi, D. Emmel, F. Kerner, D. Mollenhauer, H. A. Wegner, D. Schröder, Chem. Mater. 2022, 34, 23, 10424.

• Octave-spanning 1 emission across the visible spectrum from single crystalline 1,3,5,7-tetrakis-(p-methoxyphenyl)adamantane, M. J. Müller, F. Ziese, J. Belz, F. Hüppe, S. Gowrisankar, B. Bernhardt, S. Schwan, D. Mollenhauer P. R. Schreiner, K. Volz, S. Sanna, S. Chatterjee, Opt. Mater. Express 2022, 12, 9, 3517

• Cluster-Glass for Low-Cost White-Light Emission, I. Rojas León, J. Christmann, S. Schwan, F. Ziese, S. Sanna, D. Mollenhauer, N. W. Rosemann, S. Dehnen, Adv. Mater. 2022, 34, 220335.

• Adamantanes as white-light emitters: Controlling arrangement and functionality by external Coulomb forces. J. Belz, J. Haust, M. Müller, K. Eberheim, S. Schwan, S. Gowrisankar, F. Hüppe, A. Beyer, P. R. Schreiner, D. Mollenhauer, S. Sanna, S. Chatterjee, K. Volz, J. Phys. Chem. C 2022, 126, 23, 9843.

• Tetraphenyl Tetrel Molecules and Molecular Crystals: From Structural Properties to Non-Linear Optics. K. Eberheim, C. Dues, C. Attaccalite, M. J. Müller, S. Schwan, D. Mollenhauer, S. Chatterjee, S. Sanna, J. Phys. Chem. C 2022, 126, 7, 3713.

• Temperature-dependent Li Vacancy Diffusion in Li4Ti5O12 by Means of First Principles Molecular Dynamic Simulations. P. Henkel, S. Zahn, J. Lorenz, T. Jacob, J. Janek, D. Mollenhauer, Phys. Chem. Chem. Phys. 2022, 24, 5301. Hot Paper
  

2021

• Influence of the PO_uN_4−u structural units on the formation energies and transport properties of lithium phosphorus oxynitride: a DFT study. P. Henkel, J. Janek, D. Mollenhauer, Phys. Chem. Chem. Phys. 2021,23, 22567.

• A Mechanistic Study on the Reaction of Non-Heme Diiron(III)-Peroxido Complexes with Benzoyl Chloride. M. Lerch, A. J. Achazi, D. Mollenhauer, J. Becker, S. Schindler, Eur. J. Inorg. Chem. 2021, 4122.

• Amorphous Molecular Materials for Directed Supercontinuum Generation. S. Dehnen, P. R. Schreiner, S. Chatterjee, K. Volz, N. W. Rosemann, W.-C. Pilgrim, D. Mollenhauer, S. Sanna, ChemPhotoChem 2021,5, 1033. Cover Article

• Singlet Oxygen in Electrochemical Cells: A Critical Review of Literature and Theory. A. Schürmann, B. Luerßen, D. Mollenhauer, J, Janek, D. Schröder, Chem. Rev. 2021, 121, 20, 12445.

• Uncertainty of exchange-correlation functionals in density functional theory calculations for lithium-based solid electrolytes on the case study of LIPON. P. Henkel, D. Mollenhauer, J. Comput. Chem. 2021, 42, 1283.

• Mechanism of Heterogenization of Dirhodium Catalysts: Insights from DFT Calculations. D. S. Pietruschka, B. Kumari, G. Buntkowsky, T. Gutmann, D. Mollenhauer, Inorganic Chemistry, 2021, 60, 9, 6239.

• Towards Understanding the Reactivity and Optical Properties of Organosilicon Sulfide Clusters. K. Hanau, S. Schwan, M. R. Schäfer, M. J. Müller, C. Dues, N. Rinn, S. Sanna, S. Chatterjee, D. Mollenhauer, S. Dehnen, Angew. Chem. Int. Ed. 2021, 60,1176. Hot Paper, Cover Article

• Synthesis and characterization of copper complexes with tripodal ligands bearing amino acid groups. C. Gawlig, J. Jung, D. Mollenhauer, S. Schindler, Zeitschrift für anorganische und allgemeine Chemie, 2021, 647, 951.

2020

• Surface-Controlled Reversal of the Selectivity of Halogen Bonds. J. Tschakert, Q. Zhong, D. Martin-Jimenez, J. Carracedo-Cosme, C. Romero-Muñiz, P. Henkel, T. Schlöder, S. Ahles, D. Mollenhauer, H. Wegner, P. Pou, R. Perez, A. Schirmeisen, D. Ebeling, Nature Communications 2020, 5630.
• Substituent pattern effects on the redox potentials of quinone-based active materials for aqueous redox flow batteries.

  S. Schwan, D. Schröder, H. A. Wegner, J. Janek, D. Mollenhauer, ChemSusChem 2020, 13, 5480.

• Tailoring Dihydroxyphthalazines to Enable their Stable and Efficient Use in the Catholyte of Aqueous Redox Flow Batteries. J. Hofmann, S. Schmalisch, S. Schwan, L. Hong, H. Wegner, D. Mollenhauer, J. Janek, D. Schröder, Chem. Mater. 2020, 32, 8, 3427.
  

• Pathways to triplet or singlet oxygen during the dissociation of alkali superoxides – Insights by multireference calculations of molecular model systems.  A. Zaichenko, D. Schröder, J. Janek, D. Mollenhauer, Chem. Eur. J. 2020, 26, 2395. Hot Paper, Inside Cover Article

• New insights into the origin of unstable sodium graphite intercalation compounds. O. Lenchuk, P. Adelhelm, D. Mollenhauer, Phys. Chem. Chem. Phys. 2019, 21, 19378.

• Comparative study of density functionals for the description of lithium-graphite intercalation compounds. O. Lenchuk, P. Adelhelm, D. Mollenhauer, J. Comput. Chem. 2019, 40, 2400.

• Ab initio calculations of the redox chemistry in alkali-oxygen batteries. A. Zaichenko, D. Mollenhauer, 2019, Competence Center for High Performance Computing in Hessen (HKHLR).

• Investigation of vacancy diffusion in crystalline LIPON compounds by means of density functional theory. P. Henkel, D. Mollenhauer, 2019, Competence Center for High Performance Computing in Hessen (HKHLR). 

• Redox chemistry of ternary graphite intercalation compound. O. Lenchuk, D. Mollenhauer, 2019, Competence Center for High Performance Computing in Hessen (HKHLR).
  

• Adsorption of Mono- and Divalent 4-(Dimethylamino)pyridines on Gold Surfaces: Studies by Surface-Enhanced Raman Scattering and Density Functional Theory. X. Gong, M. Taszarek, L. Schefzig, H.-U. Reissig, S. Thierbach, B. Wassermann, C. Graf, D. Mollenhauer, E. Ruehl, Langmuir 2019, 35, 8667.

• Bond level imaging of the 3D conformation of adsorbed organic molecules using atomic force microscopy with simultaneous tunneling feedback. D. Martin-Jimenez, S. Ahles, D. Mollenhauer, H. A. Wegner, A. Schirmeisen, D. Ebeling, Phys. Rev. Lett. 2019, 122, 196101.

• White-Light Generation Upon In-Situ Amorphization of Single Crystals of [{(Me₃P)₃AuSn}(PhSn)₃S₆] and [{(Et₃P)₃AgSn}(PhSn)₃S₆]. E. Dornsiepen, F. Dobener, N. Mengel, O. Lenchuk, C. Dues, S. Sanna, D. Mollenhauer, S. Chatterjee, and S. Dehnen, Adv. Opt. Mater. 2019, 1801793.

• Adsorption Structure of Mono- and Diradicals on a Cu(111) Surface: Chemoselective Dehalogenation of 4-Bromo-3″-iodo-p-terphenyl. D. Ebeling, Q. Zhong, T. Schlöder, J. Tschakert, P. Henkel, S. Ahles, L. Chi, D. Mollenhauer, H. A. Wegner, A. Schirmeisen, ACS Nano 2019, 13(1), 324.

2018

• The critical role of the crystallite size of nanostructured Li₄Ti₅O₁₂ anodes for litium ion batteries. J. Yue, F. M. Badaczewski, P. Voepel, T. Leichtweiss, D. Mollenhauer, W. G. Zeier, B. M. Smarsly, ACS Appl. Mater. Int. 2018, 10 (26), 22580.

• Water does not always hurt: synthesis of an iron(IV)aqua-oxido complex using ozone as an oxidant. S. Schaub, A. Miska, J. Becker, S. Zahn, D. Mollenhauer, S. Sadashivaiah, V. Schünemann, S. Schindler, Angew. Chem. Int. Ed. 2018, 57, 5355.

• Structural analysis and electrochemical characterization of the cation-substituted lithium ion conductor Li_1−xTi_1−xM_xOPO₄ (M = Nb, Ta, Sb).  P. Hofmann, J. Ariai, A. Zaichenko, J. Janek, D. Mollenhauer, W. G. Zeier, Solid State Ionics 2018, 319, 170.

• The Quest for Organic Active Materials in Redox Flow Batteries: 2,3 Diaza-anthraquinones and their Electrochemical Properties. J. D. Hofmann, F. Pfanschilling, N. Krawczyk, P. Geigle, L. Hong, S. Schmalisch, H. A. Wegner, D. Mollenhauer, J. Janek, D. Schröder, Chem. Mater. 2018, 30, 762.

• Graphite as co-intercalation electrode for sodium-ion batteries: Electrode dynamics and the missing solid electrolyte interphase. M. Goktas, C. Bolli, E. J. Berg, P. Novak, K. Pollok, F. Langenhorst, M. v. Roeder, O. Lenchuk, D. Mollenhauer, P. Adelhelm, Adv. Energy Mater. 2018, 1702724.

• Influence of the Fe : Ni Ratio and Reaction Temperature on the Efficiency of (FexNi_1-x)₉S₈ Electrocatalysts Applied in the Hydrogen Evolution Reaction. S. Piontek, C. Andronescu, A. Zaichenko, B. Konkena, K. junge Puring, B. Marler, H. Antoni, I. Sinev, M. Muhler, D. Mollenhauer, B. Roldan Cuenya, W. Schuhmann, U.-P. Apfel, ACS Catal. 2018, 8, 987.

 2017

• New insights into the mechanism of nickel superoxide degradation from studies of model peptides. D. Tietze, J. Sartorius, B. K. Seth, K. Herr, P. Heimer, D. Imhof, D. Mollenhauer, G. Buntkowsky, Sci. Rep. 2017, 7, 17194.

• Peering into the mechanism of low-temperature synthesis of Bronze-type TiO₂ in Ionic Liquids. P. Voepel, C. Seitz, J. M. Waack, S. Zahn, T. Leichtweiß, A. Zaichenko, D. Mollenhauer, H. Amenitsch, M. Voggenreiter, S. Polarz, B. M Smarsly, Cryst. Growth Des. 2017, 17 (10), 5586.

• Imaging Successive Intermediate States of the On-Surface Ullmann Reaction on Cu(111): Role of the Metal Coordination. S. Zint, D. Ebeling, T. Schlöder, S. Ahles, D. Mollenhauer, H. A. Wegner, A. Schirmeisen, ACS Nano 2017, 11 (4), 4183.
  

• A Simple Ansatz to Predict the Structure of Li₄Ti₅O₁₂. S. Zahn, J. Janek, D. Mollenhauer, Journal of The Electrochemical Society 2017, 164(2), A221.

2016

• Phosphine passivated gold clusters: How charge transfer affects electronic structure and stability. D. Mollenhauer, N. Gaston, Phys. Chem. Chem. Phys. 2016, 18, 29686. Cover Article

• Charge Spreading in Deep Eutectic Solvents. S. Zahn, B. Kirchner, D. Mollenhauer, ChemPhysChem 2016, 17, 3354. Inside Cover Article

• Sulfur versus Dioxygen: Dinuclear (Trisulfido)copper Complexes. M. Wern, T. Hoppe, J. Becker, S. Zahn, D. Mollenhauer, S. Schindler, Eur. J. Inorg. Chem. 2016, 3384. Cover Article

2015

• Nitrogen- and phosphine-binding ligands in interaction with gold atoms, clusters, nanoparticles and surfaces. D. Mollenhauer, Chemical Modelling: Volume 12, 2015, 12, 293.

• First Principle Investigation of the Linker Length Effects on the Thermodynamics of Divalent Pseudorotaxanes. A. J. Achazi, D. Mollenhauer, B. Paulus, Beilstein J. Org. Chem. 2015, 11, 687.

• Performance of Dispersion Corrected DFT for the Weak Interaction Between Aromatic Molecules and Extended Carbon-based Systems. D. Mollenhauer, C. Brieger, E. Voloshina, B. Paulus,  J. Phys. Chem. C 2015, 119 (4), 1898.

2012-2014

• NMR Crystallography as a Novel Tool for the Understanding of the Mode of Action of Enzymes: SOD a Case Study. D. Tietze, St. Voigt, D. Mollenhauer, G. Buntkowsky, Applied Magn. Res. 2014, 45, 841.

• A Balanced Procedure for the Treatment of Cluster Ligand Interactions on Gold Phosphine Systems in Catalysis. D. Mollenhauer, N. Gaston, J. Comput. Chem. 2014, 35, 965. Cover Article

• Interaction of Pyridine Derivatives with a Gold(111) Surface as a Model for the Adsorption to Large Nanoparticles. D. Mollenhauer, N. Gaston, E. Voloshina, B. Paulus, J. Phys. Chem. C 2013, 117, 4470.

• Halogenated Benzene Radical Cations. M. Molski, D. Mollenhauer, S. Gohr, B. Paulus, M. Khanfar, H. Shorafa, S. H. Strauss, K. Seppelt, Chem. Eur. J. 2012, 18, 6644.

2009-2011

• Theoretical Study on the Adsorption of Pyridine Derivatives on Graphene. E. Voloshina, D. Mollenhauer, L. Chiappisi, B. Paulus, Chem. Phys. Lett. 2011, 510, 220.

• Adsorption Behaviour of 4-Methoxypyridine on Gold Nanoparticles. H. Lange, J. Maultzsch, W. Meng, D. Mollenhauer, B. Paulus, N. Peica, S. Schlecht, C. Thomsen, Langmuir 2011, 27, 7258.

• Mehrfachbindende Moleküle auf Goldnanopartikeln für die Medizin - Theoretische Untersuchung multivalenter Wechselwirkungen. D. Mollenhauer, B. Paulus, Forschung im HLRN-Verbund 2011, 1.

• Accurate Quantum-chemical Description of Gold Pyridine and Derivatives Complexes. D. Mollenhauer, J. Floss, E. Voloshina, H.-U. Reissig, B. Paulus, J. Comput. Chem. 2011, 32, 1839.

• Revealing the Position of the Substrate in NiSOD: A Model Study. D. Tietze, St. Voigt, D. Mollenhauer, M. Tischler, D. Imhof, T. Gutmann, L. Gonzalez, O. Ohlenschläger, H. Breitzke, M. Görlach, G. Buntkowsky, Angew. Chem. Int. Ed. 2011, 50, 2246; Bestimmung der Substratposition in der Nickel-Superoxiddismutase: eine Modellstudie. D. Tietze, St. Voigt, D. Mollenhauer, M. Tischler, D. Imhof, T. Gutmann, L. Gonzalez, O. Ohlenschläger, H. Breitzke, M. Görlach, G. Buntkowsky, Angew. Chem. 2011, 123, 3002.

• Four plus Four State Intersections in the O-O Photolysis of Aromatic Endoperoxides.  D. Mollenhauer, I. Corral, L. Gonzalez, J. Phys. Chem. Lett. 2010, 1, 1036.

• The Two Structures of the Hexafluorobenzene Radical Cation, C₆F₆⁺. H. Shorafa, D. Mollenhauer, B. Paulus, K. Seppelt, Angew. Chem. Int. Ed. 2009, 48, 5845; Die zwei Strukturen des Hexafluorbenzol-Radikalkation C₆F₆⁺. H. Shorafa, D. Mollenhauer, B. Paulus, K. Seppelt, Angew. Chem. 2009, 121, 5959.