Publications
List of publications of the Sierka Group
A woman reading a book in front of a bookshelf
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2024 − 2020
Enhancing Glass Property Predictions Through Ab Initio-Derived Descriptors
F. Arendt, R. Limbach, L. Wondraczek, M. Sierka
J. Am. Ceram. Soc. 2024, in print. DOI: 10.1111/jace.19904External link
PEtOxylated Polyesteramide Nanoparticles For the Delivery of Anti-Inflammatory Drugs
M. Behnke, A. Vollrath, P. Dahlke, F. P. Larios, M. Chi, E. Tsarenko, P. M. Jordan, C. Weber, M. Dirauf, J. A. Czaplewska, B. Beringer-Siemers, S. Stumpf, C. Kellner, C. Kretzer, S. Hoeppener, I. Nischang, M. Sierka, C. Eggeling, O. Werz, U. S. Schubert
Mater. Today Chem. 2024, 35, 101848 (full textExternal link)
TURBOMOLE: Today and Tomorrow
Y. J. Franzke, C. Holzer, J. H. Andersen, T. Begušić, F. Bruder, S. Coriani, F. Della Sala, E. Fabiano, D. Fedotov, S. Fürst, S. Gillhuber, R. Grotjahn, M. Kaupp, M. Kehry, M. Krstić, F. Mack, S. Majumdar, B. D. Nguyen, S. M. Parker, F. Pauly, A. Pausch, E. Perlt, G. S. Phun, A. Rajabi, D. Rappoport, B. Samal, T. Schrader, M. Sharma, E. Tapavicza, R. S. Treß, V. Voora, A. Wodyński, J. M. Yu, B. Zerulla, F. Furche, C. Hättig, M. Sierka, D. P. Tew, F. Weigend
J. Chem. Theory Comput. 2023, 19, 6859–6890 (full textExternal link)
Resonance Effect in Brunel Harmonic Generation in Thin Film Organic Semiconductors
W. Li, A. Saleh, M. Sharma, C. Hünecke, M. Sierka, M. Neuhaus, L. Hedewig, B. Bergues, M. Alharbi, H. ALQahtani, A. M. Azzeer, S. Gräfe, M. F. Kling, A. F. Alharbi, Z. Wang
Adv. Optical Mater. 2023, 2203070 (full textExternal link)
Performance of Common Density Functionals for Excited States of Tetraphenyldibenzoperiflanthene
T. Schrader, E. Perlt, T. Fritz, M. Sierka
J. Phys. Chem. A 2023, 127, 3265–3273 (full textExternal link)
The Effect of Glass Structure and Local Rare Earth Site Symmetry on the Optical Properties of Rare Earth Doped Alkaline Earth Aluminosilicate Glasses
A. Herrmann, A.A. Assadi, R. Lachheb, M. Zekri, A. Erlebach, K. Damak, R. Maalej, M. Sierka, C. Rüssel
Acta Materialia 2023, 249, 118811 (full textExternal link)
Tuning the Corona-core Ratio of Polyplex Micelles for Selective Oligonucleotide Delivery to Hepatocytes or Hepatic Immune Cells
W. Foo, Z. Cseresnyés, C. Rössel, Y. Teng, A. Ramoji, M. Chi, W. Hauswald, S. Huschke, S. Hoeppener, J. Popp, F. H. Schacher, M. Sierka, M. T. Figge, A. T. Press, M. Bauer
Biomaterials 2023, 294, 122016 (full textExternal link)
Cooperativity of Silanol Defect Chemistry in Zeolites
Y.-F. Chen, C. Schroeder, C. M. Lew, S. I. Zones, H. Koller, M. Sierka
Phys. Chem. Chem. Phys. 2023, 25, 478−485 (full textExternal link)
Efficient Implementation of Density Functional Theory Based Embedding for Molecular and Periodic Systems Using Gaussian Basis Functions
M. Sharma, M. Sierka
J. Chem. Theory Comput. 2022, 18, 6892-6904 (full textExternal link)
Atomistic Descriptors for Machine Learning Models of Solubility Parameters for Small Molecules and Polymers
M. Chi, R. Gargouri, T. Schrader, K. Damak, R. Maâlej, M. Sierka
Polymers 2022, 14, 26 (full textExternal link)
Phase Stability Determination of Negative Thermal Expansion Silicates by Theory and Experiment
A. Erlebach, G. Belhadj Hassine, C. Thieme, K. Thieme, C. Rüssel, M. Sierka
Phys. Chem. Chem. Phys. 2021, 23, 25533-25541 (full textExternal link)
The Structure of Gd3+-Doped Li2O and K2O Containing Aluminosilicate Glasses from Molecular Dynamics Simulations
M. Zekri, A. Herrmann, A. Erlebach, K. Damak, C. Rüssel, M. Sierka, R. Maâlej
Materials 2021, 14, 3265 (full textExternal link)
A combined experimental and in silico approach to determine the compatibility of poly(ester amide)s and indomethacin in polymer nanoparticles
I. Muljajew, M. Chi, A. Vollrath, C. Weber, B. Beringer-Siemers, S. Stumpf, S. Hoeppener, M. Sierka, U. S. Schubert
Eur. Polym. J. 2021, 156, 110606 (full textExternal link)
Real-time time-dependent density functional theory using density fitting and the continuous fast multipole method
C. Müller, M. Sharma, M. Sierka
J. Comput. Chem. 2020, 41, 2573−2582 (full textExternal link)
Thermomechanical properties of zero thermal expansion materials from theory and experiments
A. Erlebach, C. Thieme, C. Müller, S. Hoffmann, T. Höche, C. Rüssel, M. Sierka
Phys. Chem. Chem. Phys. 2020, 22, 18518−18525 (full textExternal link)
Block Copolymers Composed of PEtOx and Polyesteramides Based on Glycolic Acid, L-valine and L-isoleucine
M. Dirauf, A. Erlebach, C. Weber, S. Hoeppener, J. Buchheim, M. Sierka, U. S. Schubert
Macromolecules 2020, 53, 3580–3590 (full textExternal link)
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
S. G. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke, F. Furche, R. Grotjahn, M. E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. M. Khah, S. K. Khani, T. Müller, F. Mack, B. D. Nguyen, S. M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodynski, J. M. Yu
J. Chem. Phys. 2020, 152, 184107 (full textExternal link)
A Silica Bilayer Supported on Ru(0001): Following the Crystalline‐to Vitreous Transformation in Real Time with Spectro‐microscopy
H. W. Klemm, M. J. Prieto, F. Xiong, G. B. Hassine, M. Heyde, D. Menzel, M. Sierka, T. Schmidt, H.-J. Freund
Angew. Chem. Int. Ed. 2020, 59, 10587−10593 (full textExternal link)
Predicting Solubility of Small Molecules in Macromolecular Compounds for Nanomedicine Application from Atomistic Simulations
A. Erlebach, I. Muljajew, M. Chi, C. Bückmann, C. Weber, U. S. Schubert, M. Sierka
Adv. Theory Simul. 2020, 3, 2000001 (full textExternal link)
Palladium speciation in UV‐transparent glasses
B. So, D. Bust, S. Fuhrmann, M. Sierka, M. Peng, H. Ebendorff-Heidepriem, L. Wondraczek
J. Am. Ceram. Soc. 2020, 103, 4214−4223 (full textExternal link)
Effect of an electric field during the deposition of silicon dioxide thin films by plasma enhanced atomic layer deposition: an experimental and computational study
V. Beladiya, M. Becker, T. Faraz, W. M. M. (Erwin) Kessels, P. Schenk, F. Otto, T. Fritz, M. Gruenewald, C. Helbing, K. D. Jandt, A. Tünnermann, M. Sierka, A. Szeghalmi
Nanoscale 2020, 12, 2089−2102 (full textExternal link)
A polyesteramide library from dicarboxylic acids and 2,2′-bis(2-oxazoline): synthesis, characterization, nanoparticle formulation and molecular dynamics simulations
I. Muljajew, A. Erlebach, C. Weber, J. R. Buchheim, M. Sierka, U. S. Schubert
Polym. Chem. 2020, 11, 112−124 (full textExternal link) -
2019 − 2018
Density Functional Theory For Molecular And Periodic Systems Using Density Fitting And Continuous Fast Multipole Method: Stress Tensor
M. Becker, M. Sierka
J. Comput. Chem. 2019, 40(29), 2563−2570 (full textExternal link)
Atomistic Simulations of Plasma-Enhanced Atomic Layer Deposition
M. Becker, M. Sierka
Materials 2019, 12(16), 2605 (full textExternal link)
Structure Prediction of Rare Earth Doped BaO and MgO Containing Aluminosilicate Glasses–the Model Case of Gd2O3
M. Zekri, A.Erlebach, A. Herrmann, K. Damak, C. Rüssel, M. Sierka, R. Maâlej
Materials 2018, 11(10), 1790 (full textExternal link)
WO3 As a Nucleating Agent For BaO/SrO/ZnO/SiO2 Glasses – Experiments and Simulation
C. Thieme, A. Erlebach, C. Patzig, K. Thieme, M. Sierka, T. Höche, C. Rüssel
CrystEngComm 2018, 20, 4565−4574 (full textExternal link)
Quantum Crystallography: Current Developments and Future Perspectives
A. Genoni, L. Bučinský, N. Claiser, J. Contreras-García, B. Dittrich, P. M. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J.-M. Gillet, D. Jayatilaka, P. Macchi, A. Ø. Madsen, L. J. Massa, C. F. Matta, K. M. Merz Jr., P. N. H. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky
Chem. Eur. J. 2018, 24(43), 10881−10905 (full textExternal link)
Kinetics of Decelerated Melting
L. Wondraczek, Z. Pan, T. Palenta, A. Erlebach, S. T. Misture, M. Sierka, M. Micoulaut, U. Hoppe, J. Deubener, G. N. Greaves
Adv. Sci. 2018, 5(5), 1700850 (full textExternal link)
Effect of Al2O3 on Phase Formation And Thermal Expansion of a BaO-SrO-ZnO-SiO2 Glass Ceramic
C. Thiemea, M Kracker, A. Erlebach, C. Patzig, M. Sierka, T. Höche, C. Rüssel
Ceram. Int. 2018, 44(2), 2098−2108 (full textExternal link) -
2017 − 2015
Structure and Crystallization of SiO2 and B2O3 Doped Lithium Disilicate Glasses From Theory and Experiment
A. Erlebach, K. Thieme, M. Sierka, C. Rüssel
Phys. Chem. Chem. Phys. 2017, 19(37), 25298–25308 (full textExternal link)
Parametrization in Models of Subcritical Glass Fracture: Activation Offset and Concerted Activation
B. P. Rodrigues, C. Hühn, A. Erlebach, D. Mey, M. Sierka, L. Wondraczek
Front. Mater. 2017, 4(20) (full textExternal link)
Ab Initio Energetics of Si-O Bond Cleavage
C. Hühn, A. Erlebach, D. Mey, L. Wondraczek, M. Sierka
J. Comput. Chem. 2017, 38(27), 2349–2353 (full textExternal link)
Different Reactivity of As4 towards Disilenes and Silylenes
A. E. Seitz, M. Eckhardt, S. S. Sen, A. Erlebach, E. V. Peresypkina, H. W. Roesky, M. Sierka, M. Scheer
Angew. Chem. Int. Ed. 2017, 56(23), 6655–6659 (full textExternal link)
Pnictogen−Silicon Analogues of Benzene
A. E. Seitz, M. Eckhardt, A. Erlebach, E. V. Peresypkina, M. Sierka, M. Scheer
J. Am. Chem. Soc. 2016, 138(33), 10433–10436 (full textExternal link)
Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Method: Analytical Gradients
R. Łazarski, A. M. Burow, L. Grajciar, M. Sierka
J. Comput. Chem. 2016, 37(28), 2518–2526 (full textExternal link)
Thermodynamic Compatibility of Actives Encapsulated Into PEG-PLA Nanoparticles: In Silico Predictions And Experimental Verification
A. Erlebach, T. Ott, C. Otzen, S. Schubert, J. Czaplewska, U. S. Schubert, M. Sierka
J. Comput. Chem. 2016, 37(24), 2220–2227 (full textExternal link)
Metal-Supported Oxide Nanofilms
M. Sierka
In: Computational Modelling of Inorganic Nanomaterials, S. T. Bromley and M. Zwijnenburg (Eds), CRC Press, 2016, 335–368 (full textExternal link)
Dynamics of Ultrathin Gold Layers on Vitreous Silica Probed by Density Functional Theory
C. Hühn, L. Wondraczek, M. Sierka
Phys. Chem. Chem. Phys. 2015, 17(41), 27488–27495 (full textExternal link)
Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods
R. Lazarski, A. Burow, M. Sierka
J. Chem. Theory Comput. 2015, 11(7), 3029–3041 (full textExternal link)
Low-memory Iterative Density Fitting
L. Grajciar
J. Comput. Chem. 2015, 36(20), 1521–1535 (full textExternal link)
CdO and ZnO Clusters as Potential Building Blocks for Cluster-Assembled Materials: A Combined Experimental and Theoretical Study
R. Lazarski, M. Sierka, J. Heinzelmann, A. Koop, R. Sedlak, S. Proch, G. F. Ganteför
J. Phys. Chem. C 2015, 119(12), 6886–6895 (full textExternal link)
Niederdimensionale Metalloxide – Synergie zwischen Theorie und Experiment
M. Sierka
Nachrichten aus der Chemie 2015, 63, 332–335 (full textExternal link)
Structure Evolution of Nanoparticulate Fe2O3
A. Erlebach, H.-D. Kurland, J. Grabow, F. A. Müller, M. Sierka
Nanoscale 2015, 7, 2960–2969 (full textExternal link)
Fixation and Release of Intact E4 Tetrahedra (E = P, As)
F. Spitzer, M. Sierka, M. Latronico, P. Mastrorilli, A. V. Virovets, M. Scheer
Angew. Chem. Int. Ed. 2015, 54(14), 4392–4396 (full textExternal link)
Nature of Active Sites in Ni2P Hydrotreating Catalysts as Probed by Iron Substitution
H. Zhao, S. T. Oyama, H.-J. Freund, R. Włodarczyk, M. Sierka
Appl. Catal. B: Env. 2015, 164, 204–216 (full textExternal link) -
2014 − 2013
Cage-Like Nanoclusters of ZnO Probed by Time-Resolved Photoelectron Spectroscopy and Theory
J. Heinzelmann, A. Koop, S. Proch, G. Gantefoer, R. Łazarski, M. Sierka
J. Phys. Chem. Lett. 2014, 5(15), 2642–2648 (full textExternal link)
Structure and Magnetic Properties of (Fe2O3)n Clusters (n = 1-5)
A. Erlebach, C. Hühn, R. Jana, M. Sierka
Phys. Chem. Chem. Phys. 2014, 16(48), 26421–26426 (full textExternal link)
Ultrathin Silica Films: The Atomic Structure of Two-dimensional Crystals and Glasses
C. Büchner, L. Lichtenstein, X. Yu, J. A. Boscoboinik, B. Yang, W. Kaden, M. Heyde, S. K. Shaikhutdinov, R. Włodarczyk, M. Sierka, J. Sauer, H.-J. Freund
Chem. Eur. J. 2014, 20(30), 9176–9183 (full textExternal link)
Structure and Properties of Bimetallic Titanium and Vanadium Oxide Clusters
B. Helmich, M. Sierka, J. Döbler, J. Sauer
Phys. Chem. Chem. Phys. 2014, 16(18), 8441–8447 (full textExternal link)
Complexes of Monocationic Group 13 Elements with Pentaphospha- and Pentaarsaferrocene
M. Fleischmann, S. Welsch, H. Krauss, M. Schmidt, M. Bodensteiner, E. V. Peresypkina, M. Sierka, C. Gröger, M. Scheer
Chem. Eur. J. 2014, 20(13), 3759–3768 (full textExternal link)
Turbomole
F. Furche, R. Ahlrichs, C. Hättig, W. Klopper, M. Sierka, F. Weigend
WIREs Comput. Mol. Sci. 2014, 4(2), 91–100 (full textExternal link)
Control of the Crystal Phase Composition of FexOy Nanopowders Prepared by CO2 Laser Vaporization
C. Stötzel, H.-D. Kurland, J. Grabow, S. Dutz, E. Müller, M. Sierka, F. A. Müller
Cryst. Growth Des. 2013, 13(11), 4868–4876 (full textExternal link)
Intact As4 Tetrahedra Coordinated Side-On to Metal Cations
C. Schwarzmaier, M. Sierka, M. Scheer
Angew. Chem. Int. Ed. 2013, 52(3), 858–861 (full textExternal link); Angew. Chem. 2013, 125(3), 891–894 (full textExternal link) -
2012
Al6H18: A baby crystal of γ-AlH3
K. Boggavarapu, A. Kandalam, J. Xu, Y. Ding, M. Sierka, K. Bowen, H. Schnöckel
J. Chem. Phys. 2012, 137(13), 134303 (full textExternal link)
A Periodic Charge-Dipole Electrostatic Model: Parametrization for Silver Slabs
I. V. Bodrenko, M. Sierka, E. Fabiano, F. Della Sala
J. Chem. Phys. 2012, 137(13), 134702 (full textExternal link)
Fast Atom Diffraction During Grazing Scattering From a MgO(001) Surface
A. Schüller, D. Blauth, J. Seifert, M. Busch, H. Winter, K. Gärtner, R. Włodarczyk, J. Sauer, M. Sierka
Surf. Sci. 2012, 606(3-4), 161–173 (full textExternal link)
Thin Silica Films on Ru(0001): Monolayer, Bilayer And Three-Dimensional Networks of [SiO4] Tetrahedra
B. Yang, W. E. Kaden, X. Yu, J. A. Boscoboinik, Y. Martynova, L. Lichtenstein, M. Heyde, M. Sterrer, R. Wlodarczyk, M. Sierka, J. Sauer, S. Shaikhutdinov, H.-J. Freund
Phys. Chem. Chem. Phys. 2012, 14(32), 11344−11351 (full textExternal link)
Modelling Zeolites via Metal Supported, Two-Dimensional Aluminosilicate Films
J. A. Boscoboinik, X. Yu, B. Yang, F. D. Fischer, R. Włodarczyk, M. Sierka, S. Shaikhutdinov, J. Sauer, H.-J. Freund
Angew. Chem. Int. Ed. 2012, 51(24), 6005-6008 (full textExternal link); Angew. Chem. 2012, 124(24), 6107−6111 (full textExternal link)
Tuning The Electronic Structure of Ultrathin Crystalline Silica Films on Ru(0001)
R. Włodarczyk, M. Sierka, J. Sauer, D. Löffler, J. J. Uhlrich, X. Yu, B. Yang, I. M. N. Groot, S. Shaikhutdinov, H.-J. Freund
Phys. Rev. B 2012, 85(8), 085403 (full textExternal link)
Structure Determination of Neutral MgO Clusters – Hexagonal Nanotubes And Cages
M. Haertelt, A. Fielicke, G. Meijer, K. Kwapien, M. Sierka, J. Sauer
Phys. Chem. Chem. Phys. 2012, 14(8), 2849−2856 (full textExternal link)
Fast Atom Diffraction During Grazing Scattering from a MgO(001) Surface
A. Schüller, D. Blauth, J. Seifert, M. Busch, H. Winter, K. Gärtner, R. Włodarczyk, J. Sauer, M. Sierka
Surf. Sci. 2012, 606(3-4), 161–173 (full textExternal link)
The Atomic Structure of a Metal-Supported Vitreous Thin Silica Film
L. Lichtenstein, C. Büchner, B. Yang, S. Shaikhutdinov, M. Heyde, M. Sierka, R. Włodarczyk, J. Sauer, H.-J. Freund
Angew. Chem. Int. Ed. 2012, 51(2), 404–407 (full textExternal link); Angew. Chem. 2012, 124(2), 416–420 (full textExternal link)
Unprecedented Selectivity to the Direct Desulfurization (DDS) Pathway in a Highly Active FeNi Bimetallic Phosphide Catalyst
S. T. Oyama, H. Zhao, H.-J. Freund, K. Asakura, R. Włodarczyk, M. Sierka
J. Catal. 2012, 285(1), 1−5 (full textExternal link)
Similarity Recognition of Molecular Structures by Optimal Atomic Matching and Rotational Superposition
B. Helmich, M. Sierka
J. Comput. Chem. 2012, 33(2), 134–140 (full textExternal link) -
2011
Rainbow Scattering Under Axial Surface Channeling From a KCl(001) Surface
U. Specht, M. Busch, J. Seifert, A. Schüller, H. Winter, K. Gärtner, R. Włodarczyk, M. Sierka, J. Sauer
Phys. Rev. B 2011, 84(12), 125440 (full textExternal link)
Local Hydroxyl Adsorption Geometry on TiO2(110)
W. Unterberger, T. J. Lerotholi, E. A. Kröger, M. J. Knight, D. A. Duncan, D. Kreikemeyer-Lorenzo, K. A. Hogan, D. C. Jackson, R. Włodarczyk, M. Sierka, J. Sauer, D. P. Woodruff
Phys. Rev. B 2011, 84(11), 115461 (full textExternal link)
Structures and Vibrational Spectroscopy of Partially Reduced Gas-Phase Cerium Oxide Clusters
A. M. Burow, T. Wende, M. Sierka, R. Włodarczyk, J. Sauer, P. Claes, L. Jiang, G. Meijer, P. Lievens, K. R. Asmis
Phys. Chem. Chem. Phys. 2011, 13(43), 19393−19400 (full textExternal link)
Linear Scaling Hierarchical Integration Scheme For the Exchange-Correlation Term in Molecular and Periodic Systems
A. M. Burow, M. Sierka
J. Chem. Theory Comput. 2011, 7(10), 3097–3104 (full textExternal link)
Electron Distribution in Partially Reduced Mixed Metal Oxide Systems: Infrared Spectroscopy of CemVnOo+ Gas Phase Clusters
J. Ling, T. Wende, S. Bhattacharyya, M. Sierka, G. Meijer, P. Lievens, J. Sauer, K. Asmis, C. Pieterjan
J. Phys. Chem. A 2011, 115(41), 11187−11192 (full textExternal link)
Structures of the Ordered Water Monolayer on MgO(001)
R. Włodarczyk, M. Sierka, K. Kwapień, J. Sauer, E. Carrasco, A. Aumer, J. Gomes, M. Sterrer, H.-J. Freund
J. Phys. Chem. C 2011, 115(14), 6764–6774 (full textExternal link)
An Organometallic Nanosized Capsule Consisting of cyclo-P5 Units and Copper(I) Ions
S. Welsch, C. Gröger, M. Sierka, M. Scheer
Angew. Chem. Int. Ed. 2011, 50(6), 1435–1438 (full textExternal link); Angew. Chem. 2011, 123(6), 1471–1474 (full textExternal link)
Structural Diversity and Flexibility of MgO Gas-Phase Clusters
K. Kwapien, M. Sierka, J. Döbler, J. Sauer, M. Haertelt, A. Fielicke, G. Meijer
Angew. Chem. Int. Ed. 2011, 50(7), 1716–1719 (full textExternal link); Angew. Chem. 2011, 123(7), 1754–1757 (full textExternal link)
Classical and quantum mechanical rainbow-scattering of fast He atoms from a KCl(001) surface
U. Specht, M. Busch, J. Seifert, H. Winter, K. Gärtner, R. Włodarczyk, M. Sierka, J. Sauer
Nucl. Instrum. Meth. B 2011, 269(9), 799−803 (full textExternal link) -
2009 − 2008
Resolution of Identity Approximation for the Coulomb Term in Molecular and Periodic Systems
A. M. Burow, M. Sierka, F. Mohamed
J. Chem. Phys. 2009, 131(21), 214101 (full textExternal link)
One-Dimensional Polymers Based on Silver(I) Cations and Organometallic cyclo-P3 Ligand Complexes
L. J. Gregoriades, B. K. Wegley, M. Sierka, E. Brunner, C. Gröger, E. V. Peresypkina, A. V. Virovets, M. Zabel, M. Scheer
Chem. Asian J. 2009, 4(10), 1578-1587 (full textExternal link)
The [(Al2O3)2]– Anion Cluster: Electron Localization-Delocalization Isomerism
M. Sierka, J. Döbler, J. Sauer, H.-J. Zhai, L.-S. Wang
Chem. Phys. Chem. 2009, 10(14), 2410-2413 (full textExternal link)
Point Defects in CaF2 and CeO2 Investigated by the Periodic Electrostatic Embedded Cluster Method
A. M. Burow, M. Sierka, J. Döbler, J. Sauer
J. Chem. Phys. 2009, 130(17), 174710 (full textExternal link)
Vanadium Oxides Supported on a Thin Silica Film Grown on Mo(112): Insights from Density Functional Theory
T. Todorova, J. Döbler, M. Sierka, J. Sauer
J. Phys. Chem. C 2009, 113(19), 8336−8342 (full textExternal link)
The Complexed Triphosphaallyl Radical, Cation, and Anion Family
M. Scheer, C. Kuntz, M. Stubenhofer, M. Linseis, R. F. Winter, M. Sierka
Angew. Chem. Int. Ed. 2009, 48(14), 2600−2604 (full textExternal link); Angew. Chem. 2009, 121(14), 2638−2642 (full textExternal link)
Effect of Al-Si-Al and Al-Si-Si-Al Pairs in the ZSM-5 Zeolite Framework on the 27Al NMR Spectra. A Combined High Resolution 27Al NMR and DFT/MM Study
J. Dedecek, S. Sklenak, C. Li, B. Wichterlová, V. Gábová, J. Brus, M. Sierka, J. Sauer
J. Phys. Chem. C 2009, 113(4), 1447−1458 (full textExternal link)
Aluminum Siting in the ZSM-5 Framework by Combination of High Resolution 27Al NMR Spectroscopy and DFT/MM Calculations
S. Sklenak, J. Dedecek, C. Li, B. Wichterlová, V. Gábová, M. Sierka, J. Sauer
Phys. Chem. Chem. Phys. 2009, 11, 1237−1247 (full textExternal link)
Identification of Conical Structures in Small Aluminium Oxide Clusters: Infrared Spectroscopy of (Al2O3)1-4(AlO)+
G. Santambrogio, E. Janssens, S. Li, T. Siebert, G. Meijer, K. R. Asmis, J. Döbler, M. Sierka, J. Sauer
J. Am. Chem. Soc. 2008, 130(45), 15143−15149 (full textExternal link)
Formation of One-Dimensional Molybdenum Oxide on Mo(112)
S. Kaya, J. Weissenrieder, D. Stacchiola, T. K. Todorova, M. Sierka, J. Sauer, S. Shaikhutdinov, H.-J. Freund
Surf. Sci. 2008, 602(21), 3338−3342 (full textExternal link)
Gas Phase Vibrational Spectroscopy of Mass-Selected Vanadium Oxide Cluster Anions
G. Santambrogio, M. Brümmer, L. Wöste, J. Döbler, M. Sierka, J. Sauer, G. Meijer, K. R. Asmis
Phys. Chem. Chem. Phys. 2008, 10(27), 3992−4005 (full textExternal link)
Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations
B. A. De Moor, M.-F. Reyniers, M. Sierka, J. Sauer, G. B. Marin
J. Phys. Chem. C 2008, 112(31), 11796−11812 (full textExternal link)
Application of Semiempirical Long-Range Dispersion Corrections to Periodic Systems in Density Functional Theory
T. Kerber, M. Sierka, J. Sauer
J. Comput. Chem.2008, 29(13), 2088−2097 (full textExternal link) -
2007 − 2006
Unusual Coordination Behaviour of Pn-Ligand Complexes with Tl+
S. Welsch, L. J. Gregoriades, M. Sierka, M. Zabel, A. V. Virovets, M. Scheer
Angew. Chem. Int. Ed. 2007, 46(48), 9323-9326 (full textExternal link); Angew. Chem. 2007, 119(48), 9483−9487 (full textExternal link)
Aluminum Siting in Silicon-Rich Zeolite Frameworks. A Combined High-Resolution 27Al NMR Spectroscopy and Quantum Mechanics/Molecular Mechanics Study of ZSM-5
S. Sklenak, J. Dedecek, C. Li, B. Wichterlová, V. Gábová, M. Sierka, J. Sauer
Angew. Chem. Int. Ed. 2007, 46(38), 7286-7289 (full textExternal link); Angew. Chem. 2007, 119(38), 7424−7427 (full textExternal link)
On the Geometrical and Electronic Structure of an Ultra-Thin Crystalline Silica Film Grown on Mo(112)
S. Kaya, M. Baron, D. Stacchiola, J. Weissenrieder, S. Shaikhutdinov, T. K. Todorova, M. Sierka, J. Sauer, H.-J. Freund
Surf. Sci. 2007, 601(21), 4849−4861 (full textExternal link)
Theoretical Studies of Cu(I) Sites in Faujasite and Their Interaction with Carbon Monoxide
P. Rejmak, M. Sierka, J. Sauer
Phys. Chem. Chem. Phys. 2007, 9(40), 5446−5456 (full textExternal link)
Conformational Analysis of One-Dimensional Coordination Polymers Based on [Cp2Cr2(CO)4(μ,η2-P2)] by Solid-State Multinuclear NMR Spectroscopy and Density Functional Calculations
M. Scheer, L. J. Gregoriades, M. Zabel, M. Sierka, L. Zhang, H. Eckert
Eur. J. Inorg. Chem. 2007, 2007(18), 2775−2782 (full textExternal link)
Oxygen Adsorption on Mo(112) Surface Studied by ab Initio Genetic Algorithm and Experiment
M. Sierka, T. K. Todorova, J. Sauer, S. Kaya, D. Stacchiola, J. Weissenrieder, S. Shaikhutdinov, H.-J. Freund
J. Chem. Phys. 2007, 126(23), 234710 (full textExternal link)
Unexpected Structures of Aluminum Oxide Clusters in the Gas Phase
M. Sierka, J. Döbler, J. Sauer, G. Santambrogio, M. Brümmer, L. Wöste, E. Janssens, G. Meijer, K. R. Asmis
Angew. Chem. Int. Ed. 2007, 46(18), 3372−3375 (full textExternal link); Angew. Chem. 2007, 119(18), 3437-3440 (full textExternal link)
Synthesis and Structure of Ultrathin Aluminosilicate Films
D. Stacchiola, S. Kaya, J. Weissenrieder, H. Kuhlenbeck, S. Shaikhutdinov, H.-J. Freund, M. Sierka, T. K. Todorova, J. Sauer
Angew. Chem. Int. Ed. 2006, 45(45), 7636−7639 (full textExternal link); Angew. Chem. 2006, 118(45), 7798-7801 (full textExternal link)
Formation of One-Dimensional Crystalline Silica on a Metal Substrate
J.-L. Lu, S. Kaya, J. Weissenrieder, T. K. Todorova, M. Sierka, J. Sauer, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund
Surf. Sci. 2006, 600(13), L164−L168 (full textExternal link)
Interplay Between Theory and Experiment in the Quest for Silica with Reduced Dimensionality Grown on a Mo(112) Surface
M. Sierka, T. K. Todorova, S. Kaya, D. Stacchiola, J. Weissenrieder, J.-L. Lu, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund, J. Sauer
Chem. Phys. Lett. 2006, 424(1-3), 115−119 (full textExternal link)
The Potential of a cyclo-As3-Ligand Complex in Supramolecular Chemistry
L. J. Gregoriades, H. Krauss, J. Wachter, A. V. Virovets, M. Sierka, M. Scheer
Angew. Chem. Int. Ed. 2006, 45(25), 4189−4192 (full textExternal link); Angew. Chem. 2006, 118(25), 4295−4298 (full textExternal link)
Atomic Structure of a Thin Silica Film on a Mo(112) Substrate: A Combined Experimental and Theoretical Study
T. K. Todorova, M. Sierka, J. Sauer, S. Kaya, J. Weissenrieder, J.-L. Lu, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund
Phys. Rev. B. 2006, 73(16), 165414 (full textExternal link)
Spherical Cluster Comprising a Four- and Six-Membered-Ring Motif
B. P. Johnson, F. Dielmann, G. Balázs, M. Sierka, M. Scheer
Angew. Chem. Int. Ed. 2006, 45(15), 2473−2475 (full textExternal link); Angew. Chem. 2006, 118(15), 2533−2536 (full textExternal link) -
2005 − 2004
Hybrid Quantum Mechanics/Molecular Mechanics Methods and Their Application
M. Sierka, J. Sauer
In: Handbook of Materials Modeling: Volume 1 Methods and Models, S. Yip (Ed), Springer: Dordrecht, 2005, 241−258 (full textExternal link)
Antimony-Tungsten Triple Bond: A Stable Complex With a Terminal Antimony Ligand
G. Balázs, M. Sierka, M. Scheer
Angew. Chem. Int. Ed. 2005, 44(31), 4920-4924 (full textExternal link); Angew. Chem. 2005, 117(31), 4999−5003 (full textExternal link)
Atomic Structure of a Thin Silica Film on a Mo(112) Substrate: A Two-Dimensional Network of SiO4 Tetrahedra
J. Weissenrieder, S. Kaya, J.-L. Lu, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund, M. Sierka, T. K. Todorova, J. Sauer
Phys. Rev. Lett. 2005, 95(7), 076103 (full textExternal link)
Stabilities of C3-C5 Alkoxide Species Inside H-FER Zeolite: A Hybrid QM/MM Study
V. Nieminen, M. Sierka, D. Y. Murzin, J. Sauer
J. Catal. 2005, 231(2), 393−404 (full textExternal link)
Tetraphosphacyclopentadienyl and Triphosphaallyl Ligands in Iron Complexes
M. Scheer, S. N. Deng, O. J. Scherer, M. Sierka
Angew. Chem. Int. Ed. 2005, 44(24), 3755-3758 (full textExternal link); Angew. Chem. 2005, 117(24), 3821−3825 (full textExternal link)
One-Dimensional Polymers Based on [{CpMo(CO)2}2(μ,η2-P2)]: Solid State Conformation Analysis by NMR Spectroscopy and DFT Calculations
M. Scheer, L. Gregoriades, J. Bai, M. Sierka, G. Brunklaus, H. Eckert
Chem. Eur. J. 2005, 11(7), 2163−2169 (full textExternal link)
Catalytic Dehydrogenation of Ethane Over Mononuclear Cr(III) Surface Sites on Silica. Part I. C-H Activation by σ-Bond Metathesis
S. Lillehaug, K. J. Børve, M. Sierka, J. Sauer
J. Phys. Org. Chem. 2004, 17(11), 990−1006 (full textExternal link)
Effects of Ligand Coverage on Properties of Palladium Clusters. A Density Functional Theory Study
P. Nava, M. Sierka, R. Ahlrichs
Phys. Chem. Chem. Phys. 2004, 6(23), 5338−5346 (full textExternal link)
Electron Hole Formation in Acidic Zeolite Catalysts
X. Solans-Monfort, V. Branchadell, M. Sodupe, M. Sierka, J. Sauer,
J. Chem. Phys. 2004, 121(12), 6034 (full textExternal link)
Reaction Pathways for Growth of Polycyclic Aromatic Hydrocarbons Under Combustion Conditions, a DFT Study
B. V. Unterreiner, M. Sierka, R. Ahlrichs
Phys. Chem. Chem. Phys. 2004, 6(18), 4377−4384 (full textExternal link)
Molecular Alloys: Syntheses and Structures of the Copper–Antimony Clusters [Cu17Sb8(dppm)6(Ph2PCHPPh2)] and [Cu20Sb10(PCy3)8]
R. Ahlrichs, C. E. Anson, R. Clerac, D. Fenske, A. Rothenberger, M. Sierka, S. Wieber
Eur. J. Inorg. Chem. 2004, 2004(14), 2933−2936 (full textExternal link)
Computational Elucidation of the Transition State Shape Selectivity Phenomenon
L. A. Clark, M. Sierka, J. Sauer
J. Am. Chem. Soc. 2004, 126(3), 936−947 (full textExternal link) -
2003 − 2001
Density Functional Study of Palladium Clusters
P. Nava, M. Sierka, R. Ahlrichs
Phys. Chem. Chem. Phys. 2003, 5(16), 3372−3381 (full textExternal link)
Template Synthesis and Theoretical Investigation of [CuII2CuI3K6(μ6‐Cl)(μ3‐OtBu)12]: The First Mixed‐Valence Copper Alkoxid
R. Ahlrichs, C. E. Anson, D. Fenske, O. Hampe, A. Rothenberger, M. Sierka
Angew. Chem. Int. Ed. 2003, 42(34), 4036−4039 (full textExternal link); Angew. Chem. 2003, 115(34), 4169−4172 (full textExternal link)
Fast Evaluation of the Coulomb Potential for Electron Densities Using Multipole Accelerated Resolution of Identity Approximation
M. Sierka, A. Hogekamp, R. Ahlrichs
J. Chem. Phys. 2003, 118(20), 9136 (full textExternal link)
Stable Mechanistically-Relevant Aromatic-Based Carbenium Ions in Zeolite Catalysts
L. A. Clark, M. Sierka, J. Sauer
J. Am. Chem. Soc. 2003, 125(8), 2136−2141 (full textExternal link)
Translational Proton Motion in Zeolite H-ZSM-5. Energy Barriers and Jump Rates From DFT Calculations
M. E. Franke, M. Sierka, U. Simon, J. Sauer
Phys. Chem. Chem. Phys. 2002, 4(20), 5207−5216 (full textExternal link)
Relative Stability of Alkoxides and Carbocations in Zeolites. QM/MM Embedding and QM Calculations Applying Periodic Boundary Conditions
L. A. Clark, M. Sierka, J. Sauer
In: Impact of Zeolites and other Porous Materials on the New Technologies at the Beginning of the New Millennium; R. Aiello, G. Giordano, F. Testa (Eds)
Studies in Surface Science and Catalysis, Vol. 142, Elsevier: Amsterdam 2002, 643−647 (full textExternal link)
Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts. Comparison Based on ab Initio Calculations
M. Sierka, J. Sauer
J. Phys. Chem. B 2001, 105(8), 1603−1613 (full textExternal link)
Proton Jumps in Dehydrated Acidic Zeolite Catalysts. Rate Predictions Based on ab Initio Calculations
M. Sierka, J. Sauer
In: Zeolites and Mesoporous Materials at the Dawn of the 21st Century; A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine (Eds)
Studies in Surface Science and Catalysis, Vol. 135, Elsevier: Amsterdam 2001, 148−155 (full textExternal link)
A Computational Study of the Translational Motion of Protons in Zeolite H-ZSM-5
M. E. Franke, M. Sierka, J. Sauer, U. Simon
In: Mater. Res. Soc. Symp. Proc., Fall Meeting 2000: Solid-State Chemistry of Inorganic Materials III, M. J. Geselbracht, J. E. Greedan, D. C. Johnson, M. A. Subramanian (Eds), Vol. 658, Materials Research Society: Warrendale, 2001, 74 (full textExternal link) -
2000 − 1996
Combining Quantum Mechanics and Interatomic Potential Functions in ab Initio Studies of Extended Systems
J. Sauer, M. Sierka
J. Comput. Chem. 2000, 21(16), 1470−1493 (full textExternal link)
Combined Quantum Mechanics–Interatomic Potential Function Investigation of rac-meso Configurational Stability and Rotational Transition in Zirconocene-Based Ziegler–Natta Catalysts
A. Maiti, M. Sierka, J. Andzelm, J. Golab, J. Sauer
J. Phys. Chem. A 2000, 104(46), 10932−10938 (full textExternal link)
Finding Transition Structures in Extended Systems: A Strategy Based on a Combined Quantum Mechanics–Empirical Valence Bond Approach
M. Sierka, J. Sauer
J. Chem. Phys. 2000, 112(16), 6983 (full textExternal link)
Coordination and Siting of Cu+ Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study
D. Nachtigallová, P. Nachtigall, M. Sierka, J. Sauer
Phys. Chem. Chem. Phys. 1999, 1(8), 2019−2026 (full textExternal link)
Acidic Catalysis by Zeolites. Ab Initio Modeling of Transition Structures
J. Sauer, M. Sierka, F. Haase
In: Transitions State Modeling for Catalysis; K. Morokuma and D. G. Truhlar, (Eds), ACS Symposium Series 721, American Chemical Society: Washington DC, 1999, 358−367 (full textExternal link)
Heterogeneity of Brønsted Acidic Sites in Faujasite Type Zeolites Due to Aluminum Content and Framework Structure
M. Sierka, U. Eichler, J. Datka, J. Sauer
J. Phys. Chem. B 1998, 102(50), 10468 (full textExternal link)
Coordination of Cu+ Ions to Zeolite Frameworks Strongly Enhances Their Ability to Bind NO2. An ab Initio Density Functional Study
L. Rodriguez-Santiago, M. Sierka, V. Branchadell, M. Sodupe, J. Sauer
J. Am. Chem. Soc. 1998, 120(7), 1545−1551 (full textExternal link)
Structure and Reactivity of Silica and Zeolite Catalysts by a Combined Quantum Mechanics–Shell-Model Potential Approach Based on DFT
M. Sierka, J. Sauer
Faraday Discuss. 1997, 106, 41−62 (full textExternal link)
O–H Stretching Frequencies in NaHX and NaHY Zeolites: IR Spectroscopic Studies and Quantum Chemical Calculations
J. Datka, E. Broclawik, B. Gil, M. Sierka
J. Chem. Soc., Faraday Trans. 1996, 92(22), 4643−4646 (full textExternal link)