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Publications

Sierka Group
A woman reading a book in front of a bookshelf
Image: Jan-Peter Kasper (University of Jena)
2021 − 2020 Show content

Tunable Phase Stability of Negative Thermal Expansion Materials by Theory and Experiment
A. Erlebach, G. Belhadj Hassine, C. Thieme, K. Thieme, C. Rüssel, M. Sierka
Phys. Chem. Chem. Phys. 2021, submitted.

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, 15, 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, 13580–3590. (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 Show content

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, 2563−2570.

Atomistic Simulations of Plasma-Enhanced Atomic Layer Deposition
M. Becker, M. Sierka
Materials 2019, 12, 2605.

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, 1790.

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.

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, 10881−10905.

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, 1700850.

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, 2098−2108.

 

2015 − 2017 Show content

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, 25298–25308

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, aricle 20

Ab Initio Energetics of Si-O Bond Cleavage
C. Hühn, A. Erlebach, D. Mey, L. Wondraczek, M. Sierka
J. Comput. Chem. 2017, 38, 2349–2353

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, 6655–6659

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, 10433–10436

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, 2518–2526

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, 2220–2227

Metal-Supported Oxide Nanofilms
M. Sierka
In: Computational Modelling of Inorganic Nanomaterials; S. T. Bromley and M. Zwijnenburg (Eds); CRC Press, 2016, 335–367

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, 27488–27495

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, 3029–3041

Low-memory Iterative Density Fitting
L. Grajciar
J. Comput. Chem. 2015, 36, 1521–1535

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, 6886–6895

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

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

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, 4392–4396

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

2014 − 2013 Show content

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, 2642–2648

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, 26421–26426

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, 9176–9183

Structure and Properties of Bimetallic Titanium and Vanadium Oxide Clusters
B. Helmich, M. Sierka, J. Döbler, J. Sauer
Phys. Chem. Chem. Phys. 2014, 16, 8441–8447

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, 3759–3768

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

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, 4868–4876

Intact As4 Tetrahedra Coordinated Side-On to Metal Cations
C. Schwarzmaier, M. Sierka, M. Scheer
Angew. Chem. Int. Ed. 2013, 52, 858–861; Angew. Chem. 2013, 125, 891–894

2012 Show content

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, 134303-1-134303-5

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, 134702-1-134702-12

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, 161–173

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, 11344−11351

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, 6005-6008; Angew. Chem. 2012, 124, 6107−6111

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, 085403-1-085403-8

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, 2849−2856

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, 404–407; Angew. Chem. 2012, 124, 416–420

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, 1−5

Similarity Recognition of Molecular Structures by Optimal Atomic Matching and Rotational Superposition
B. Helmich, M. Sierka
J. Comput. Chem. 2012, 33, 134–140

2011 Show content

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, 125440-1-125440-10

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, 115461-1 – 115461-7

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. 2011, 606, 161–173

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, 19393−19400

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, 3097–3104

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, 11187−11192

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, 6764–6774

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, 1435–1438; Angew. Chem. 2011, 123, 1471–1474

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, 1716–1719; Angew. Chem. 2011, 123, 1754–1757

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, 799−803

2009 − 2008 Show content

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, 214101-1-214101-6

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, 1578-1587

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, 2410-2413

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, 174710-1-174710-11

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, 8336−8342

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, 2600−2604; Angew. Chem. 2009, 121, 2638−2642

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, 1447−1458

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

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, 15143−15149

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, 3338−3342

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, 3992−4005

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, 11796−11812

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, 2088−2097

2006 − 2007 Show content

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, 9323-9326; Angew. Chem. 2007, 119, 9483−9487

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, 7286-7289; Angew. Chem. 2007, 119, 7424−7427

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, 4849−4861

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, 5446−5456

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, 2775−2782

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, 234710-1-234710-8

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, 3372−3375; Angew. Chem. 2007, 119, 3437-3440

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, 7636−7639; Angew. Chem. 2006, 118, 7798-7801

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, L164−L168

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, 115−119

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, 4189−4192; Angew. Chem. 2006, 118, 4295−4298

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, 165414-1-165414-9

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, 2473−2475; Angew. Chem. 2006, 118, 2533−2536

2005 − 2004 Show content

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

Antimony-Tungsten Triple Bond: A Stable Complex With a Terminal Antimony Ligand
G. Balázs, M. Sierka, M. Scheer
Angew. Chem. Int. Ed. 2005, 44, 4920-4924; Angew. Chem. 2005, 117, 4999−5003

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, 076103-1-076103-4

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, 393−404

Tetraphosphacyclopentadienyl and Triphosphaallyl Ligands in Iron Complexes
M. Scheer, S. N. Deng, O. J. Scherer, M. Sierka
Angew. Chem. Int. Ed. 2005, 44, 375−-3758; Angew. Chem. 2005, 117, 3821−3825

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, 2163−2169

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, 990−1006

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, 5338−5346

Electron Hole Formation in Acidic Zeolite Catalysts
X. Solans-Monfort, V. Branchadell, M. Sodupe, M. Sierka, J. Sauer,
J. Chem. Phys. 2004, 121, 6034−6041

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, 4377−4384

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, 2933−2936

Computational Elucidation of the Transition State Shape Selectivity Phenomenon
L. A. Clark, M. Sierka, J. Sauer
J. Am. Chem. Soc. 2004, 126, 936−947

2003 − 2001 Show content

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

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, 4036−4039; Angew. Chem. 2003, 115, 4169−4172

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, 9136−9148

Stable Mechanistically-Relevant Aromatic-Based Carbenium Ions in Zeolite Catalysts
L. A. Clark, M. Sierka, J. Sauer
J. Am. Chem. Soc. 2003, 125, 2136−2141

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, 5207−5216

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

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, 1603−1613

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

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, GG7.4.1.−GG7.4.5

2000 − 1996 Show content

Combining Quantum Mechanics and Interatomic Potential Functions in ab Initio Studies of Extended Systems
J. Sauer, M. Sierka
J. Comput. Chem. 2000, 21, 1470−1493

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, 10932−10938

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, 6983−6996

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, 2019−2026

Acidic Catalysis by Zeolites. Ab Initio Modeling of Transition Structures
J. Sauer, M. Sierka, F. Haase
In: Transitions State Modeling for Catalysis; K. Morokuma, D. G. Truhlar, (Eds.);
ACS Symposium Series 721, American Chemical Society: Washington DC, 1999, 358−367

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, 6397−6404

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, 1545−1551

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

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, 4643−4646

 

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