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Publications

Sierka Group
A woman reading a book in front of a bookshelf
Image: Jan-Peter Kasper (University of Jena)
2022 − 2020 Expand entry

Density Functional Embedding Theory For Molecular And Periodic Systems Using Density Fitting And Continuous Fast Multipole Method
M. Sharma, M. Sierka
J. Chem. Theory Comput. 2022, submitted


Cooperativity of Silanol Defect Chemistry in Zeolites
Y.-F. Chen, C. Schroeder, C. M. Lew, S. I. Zones, H. Koller, M. Sierka
Angew. Chem. Int. Ed. 2022, submitted


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)

2019 − 2018 Expand entry

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 text)


Atomistic Simulations of Plasma-Enhanced Atomic Layer Deposition
M. Becker, M. Sierka
Materials 2019, 12(16), 2605 (full text)


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 text)


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 text)


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 text)


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 text)


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 text)

 

2017 − 2015 Expand entry

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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


Low-memory Iterative Density Fitting
L. Grajciar
J. Comput. Chem. 2015, 36(20), 1521–1535 (full text)


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 text)


Niederdimensionale Metalloxide – Synergie zwischen Theorie und Experiment
M. Sierka
Nachrichten aus der Chemie 2015, 63, 332–335 (full text)


Structure Evolution of Nanoparticulate Fe2O3
A. Erlebach, H.-D. Kurland, J. Grabow, F. A. Müller, M. Sierka
Nanoscale 2015, 7, 2960–2969 (full text)


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 text)


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 text)

2014 − 2013 Expand entry

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 text)


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 text)


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 text)


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 text)


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 text)


Turbomole
F. Furche, R. Ahlrichs, C. Hättig, W. Klopper, M. Sierka, F. Weigend
WIREs Comput. Mol. Sci. 2014, 4(2), 91–100 (full text)


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 text)


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 text); Angew. Chem. 2013, 125(3), 891–894 (full text)

2012 Expand entry

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 text)


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 text)


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 text)


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 text)


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 text); Angew. Chem. 2012, 124(24), 6107−6111 (full text)


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 text)


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 text)


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 text)


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 text); Angew. Chem. 2012, 124(2), 416–420 (full text)


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 text)


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 text)

2011 Expand entry

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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text); Angew. Chem. 2011, 123(6), 1471–1474 (full text)


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 text); Angew. Chem. 2011, 123(7), 1754–1757 (full text)


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 text)

2009 − 2008 Expand entry

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 text)


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 text)


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 text)


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 text)


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 text)


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 text); Angew. Chem. 2009, 121(14), 2638−2642 (full text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)

2007 − 2006 Expand entry

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 text); Angew. Chem. 2007, 119(48), 9483−9487 (full text)


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 text); Angew. Chem. 2007, 119(38), 7424−7427 (full text)


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 text)


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 text)


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 text)


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 text)


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 text); Angew. Chem. 2007, 119(18), 3437-3440 (full text)


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 text); Angew. Chem. 2006, 118(45), 7798-7801 (full text)


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 text)


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 text)


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 text); Angew. Chem. 2006, 118(25), 4295−4298 (full text)


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 text)


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 text); Angew. Chem. 2006, 118(15), 2533−2536 (full text)

2005 − 2004 Expand entry

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 text)


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 text); Angew. Chem. 2005, 117(31), 4999−5003 (full text)


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 text)


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 text)


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 text); Angew. Chem. 2005, 117(24), 3821−3825 (full text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)

2003 − 2001 Expand entry

Density Functional Study of Palladium Clusters
P. Nava, M. Sierka, R. Ahlrichs
Phys. Chem. Chem. Phys. 2003, 5(16), 3372−3381 (full text)


Template Synthesis and Theoretical Investigation of [CuII2CuI3K66‐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 text); Angew. Chem. 2003, 115(34), 4169−4172 (full text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)

2000 − 1996 Expand entry

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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)


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 text)