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Publications Prof. Dr. Thomas Bredow

 

221. N. Becker, C. Reimann, D. Weber, T. Lüdtke, M. Lerch, T. Bredow, R. Dronskowski,
A density-functional theory approach to the existence and stability of molybdenum and tungsten sesquioxide polymorphs, Z. Kristallogr., 2017, 232, 69-75. DOI: 10.1515/zkri-2016-1960
220. T. Lüdtke, D. Weber, A. Schmidt, A. Müller, C. Reimann, N. Becker, T. Bredow, R. Dronskowski, T. Ressler, M. Lerch,
Synthesis and characterization of metastable transition metal oxides and oxide nitrides, Z. Kristallogr., 2017, 232, 3-14. DOI: 10.1515/zkri-2016-1961
219. V. Ziaei, T. Bredow,
Large-Scale Quantum Many-Body Perturbation on Spin and Charge Separation in the Excited States of the Synthesized Donor-Acceptor Hybrid PBI-Macrocycle Complex, ChemPhysChem, 2017, 18, 579-583. DOI: 10.1002/cphc.201601244
218. V. Ziaei, T. Bredow,
Ab-initio optical properties and dielectric response of open-shell spinel zinc ferrite, Eur. Phys. J. B, 2017, 90, 29. DOI: 10.1140/epjb/e2017-70623-9
217. B. Anke, T. Bredow, M. Pilarski, M. Wark, M. Lerch,
From Ba3Ta5O14N to LaBa2Ta5O13N, Decreasing the Optical Band Gap of a Photocatalyst, J. Solid State Chem., 2017, 246, 75-80. DOI: 10.1016/j.jssc.2016.11.001
216. A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt,
Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces, Phys. Chem. Chem. Phys., 2016, 18, 32891-32902. DOI: 10.1039/c6cp05661j
215. V. Ziaei, T. Bredow,
Giant many-body effects in liquid ammonia absorption spectrum, J. Chem. Phys., 2016, 145, 174502. DOI: 10.1063/1.4966541
214. V. Ziaei, T. Bredow,
GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment, J. Chem. Phys., 2016, 145, 174305. DOI: 10.1063/1.4966920
213. M. Hochheim, A. Paulheim, M. Sokolowski, T. Bredow,
Analysis of the Vibronic Spectra of Perylene-3,4,9,10-tetracarboxylic Dianhydride Adsorbed on NaCl and KCl, J. Phys. Chem. C, 2016, 120, 24240-24249. DOI: 10.1021/acs.jpcc.6b08540
212. D. H. Taffa, R. Dillert, A. C. Ulpe, K. C. L. Bauerfeind, T. Bredow, D. W. Bahnemann, M. Wark,
Photoelectrochemical and theoretical investigations of spinel type ferrites (MXFe3-XO4) for water splitting: a mini-review, J. Photon. Energy, 2016, 7, 012009. DOI: 10.1117/1.JPE.7.012009
211. T. R. Esch, T. Bredow,
Bulk and surface properties of magnesium peroxide MgO2, Appl. Surf. Sci., 2016, 389, 1202-1207. DOI: 10.1016/j.apsusc.2016.07.141
210. A. G. Schneider, L. Schomburg, A. C. Ulpe, C.H. Rüscher, T. Bredow,
Structure, Vibrational Spectra and 11B-NMR Chemical Shift of Na8[AlSiO4]6(B(OH)4)2: Comparison of Theory and Experiment, J. Phys. Chem. A, 2016, 120, 7503-7509. DOI: 10.1021/acs.jpca.6b06508
209. V. Ziaei, T. Bredow,
Red and blue shift of liquid water's excited states: A many body perturbation study J. Chem. Phys., 2016, 145, 064508. DOI: 10.1063/1.4960561
208. A. Bronova, T. Bredow, R. Glaum, W. Urland,
The Electronic States of U4+ in U(PO4)Cl: An Example for Angular Overlap Modeling of 5fn Systems, Inorg. Chem., 2016, 55. 6853-6860 DOI: 10.1021/acs.inorgchem.6b00367
207. M. M. Islam, T. Bredow,
The Ion Conductivity in β-Li2TiO3: A First-Principles Investigation, J. Phys. Chem. C, 2016, 120, 7061-7066. DOI: 10.1021/acs.jpcc.6b02613
206. S. Thinius, M. M. Islam, T. Bredow,
Reconstruction of low-index graphite surfaces, Surf. Sci., 2016, 649, 60-65. DOI: 10.1016/j.susc.2016.01.027
205. D. Wiedemann, S. Nakhal, J. Rahn, E. Witt, M. M. Islam, S. Zander, M. Meven, B. Pedersen, P. Heitjans, H. Schmidt, T. Bredow, M. Wilkening, M. Lerch,
Tracers, Neutrons, and Impedance: Unravelling Ultraslow Lithium-Ion Diffusion in γ-LiAlO2, Chem. Mater., 2016, 28, 915-924. DOI: 10.1021/acs.chemmater.5b04608
204. M. M. Islam, P. Heitjans, T. Bredow,
Structural Analysis and Li Migration Pathways in Ramsdellite Li2Ti3O7: A Theoretical Study, Phys. Chem. C, 2016, 120, 5-10. DOI: 10.1021/acs.jpcc.5b07942
203. B. Anke, T. Bredow, J. Soldat, M. Wark, M. Lerch,
Synthesis, crystal structure, and photocatalytical properties of Ba3Ta5O14N, J. Solid State Chem., 2016, 233, 282-288. DOI: 10.1016/j.jssc.2015.10.042
202. C. Schulz, J. Daniels, T. Bredow, J. Beck,
The Electrochemical Synthesis of Polycationic Clusters, Angew. Chem. Int. Ed., 2016, 55, 1173-1177. DOI: 10.1002/anie.201507644
201. M. M. Islam, T. Bredow,
Interstitial Lithium Diffusion Pathways in γ-LiAlO2: A Computational Study, J. Phys. Chem. Lett., 2015, 6, 4622-4226. DOI: 10.1021/acs.jpclett.5b01780
200. R. Dillert, D. H. Taffa, M. Wark, T. Bredow, D.W. Bahnemann,
Photoelectrochemical water splitting and photocatalytic hydrogen production using ferrites (MFe2O4) under visible light irradiation, APL Materials, 2015, 3, 104001. DOI: 10.1063/1.4931763
199. K. Volgmann, A. Schulz, A.-M. Welsch, T. Bredow, S. Nakhal, M. Lerch, P. Heitjans,
Lattice Vibrations to Identify the Li/Na Ratio in LixNa2-xTi6O13 (x=0..2), Z. Phys. Chem., 2015, 229, 1351-1362. DOI: 10.1515/zpch-2015-0585
198. D. Wiedemann, S. Nakhal, A. Senyshyn, T. Bredow, M. Lerch,
The High-Temperature Transformation from 1T- to 3R-LixTiS2 (x=0.7,0.9) as Observed in situ with Neutron Powder-Diffraction, Z. Phys. Chem., 2015, 229, 1275-1288. DOI: 10.1515/zpch-2014-0659
197. M. M. Islam, T. Bredow,
3D Li Diffusion in c-LixTiS2 (x=0.69 and 0.75): A Theoretical Study, Z. Phys. Chem., 2015, 229, 1265-1274. DOI: 10.1515/zpch-2014-0663
196. M. Hochheim, T. Bredow,
Adsorption-Induced Changes of Intramolecular Optical Transitions: PTCDA/NaCl and PTCDA/KCl, J. Comput. Chem., 2015, 36, 1805-1811. DOI: 10.1002/jcc.23990
195. H. Weber, T. Bredow, B. Kirchner,
Adsorption Behavior of the 1,3-Dimethylimidazolium Thiocyanate and Tetracyanoborate Ionic Liquids at Anatase (101) Surface, J. Phys. Chem. C, 2015, 119, 15137-15149. DOI: 10.1021/acs.jpcc.5b02347
194. K. J. Hintze, A. Lützen, T. Bredow,
Structure and stability of supramolecular crown ether complexes, J. Comput. Chem., 2015, 36, 1467-1472. DOI: 10.1002/jcc.23950
193. D. Wiedemann, M. M. Islam, S. Nakhal, A. Senyshyn, T. Bredow, M. Lerch,
Lithium Diffusion Pathways in 3R-LixTiS2: A Combined Neutron-Diffraction and Computational Study, J. Phys. Chem. C, 2015, 119, 11370-11381. DOI: 10.1021/acs.jpcc.5b01166
192. S. Nakhal, T. Bredow, M. Lerch,
Syntheses and Crystal Structures of New ReO3–Type-Derived Transition Metal Oxide Fluorides, Z. Anorg. Allg. Chem., 2015, 641, 1036-1042. DOI: 10.1002/zaac.201500089
191. M. M. Islam, T. Bredow,
Rutile Band-Gap States Induced by Doping with Manganese in Various Oxidation States, J. Phys. Chem. C, 2015, 119, 5534-5541. DOI: 10.1021/acs.jpcc.5b00023
190. M.-C. Runkel, O. Wittich, A. Feldhoff, M. Wark, T. Bredow,
Theoretical and Experimental Study of Anatase Nanotube Formation via Sodium Titanate Intermediates, J. Phys. Chem. C, 2015, 119, 5048-5054. DOI: 10.1021/jp5110399
189. J. George, C. Reimann, V. L. Deringer, T. Bredow, R. Dronskowski,
On the DFT Ground State of Crystalline Bromine and Iodine, ChemPhysChem, 2015, 16, 728-732. DOI: 10.1002/cphc.201402890
188. A. Eich, T. Bredow, J. Beck,
Mixed Pentele-Chalcogen Cationic Chains from Aluminum and Gallium Halide Melts, Inorg. Chem., 2015, 54, 484-491. DOI: 10.1021/ic502199v
187. C. B. Mendive, T. Bredow, J. Schneider, M. Blesa, D. Bahnemann,
Oxalic acid at the TiO2/water interface under UV(A) illumination: Surface reaction mechanisms, J. Catal., 2015, 322, 60-72. DOI: 10.1016/j.jcat.2014.11.008
186. J. G. Brandenburg, M. Hochheim, T. Bredow, S. Grimme,
Low-Cost Quantum Chemical Methods for Non-Covalent Interactions, J. Phys. Chem. Lett., 2014, 5, 4275-4284. DOI: 10.1021/jz5021313
185. T. Lüdtke, A. Schmidt, C. Göbel, A. Fischer, N. Becker, C. Reimann, T. Bredow, R. Dronskowski, M. Lerch,
Synthesis and Crystal Structure of δ-TaON, a Metastable Polymorph of Tantalum Oxide Nitride, Inorg. Chem. 2014, 53, 11691-11698. DOI: 10.1021/ic501726m
184. A. Schmidt, M. Lerch, J.-P. Eufinger, J. Janek, R. Dolle, H.-D. Wiemöfer, I. Tranca, M. M. Islam, T. Bredow, H. Boysen, M. Hoelzel,
CN-mayenite Ca12Al14O32(CN)2: Replacing mobile oxygen ions by cyanide ions, Solid State Sci. 2014, 38, 69-78. DOI: 10.1016/j.solidstatesciences.2014.09.017
183. A. Schneider, L. Schomburg, C. H. Rüscher, J.-C. Buhl, T. Bredow,
Structure and IR Vibrational Spectra of Na8[AlSiO4]6(BH4)2: Comparison of Theory and Experiment, J. Phys. Chem. A 2014, 118, 7066-7073. DOI: 10.1021/jp503027h
182. W. Reckien, M. Eggers, T. Bredow,
Effect of dispersion on the interaction of benzene with coinage metal surfaces, Beilstein J. Org. Chem. 2014, 10, 1775-1784. DOI: 10.3762/bjoc.10.185
181. M. Peintinger, M. Kratz, T. Bredow,
Quantum-chemical study of alumina polymorphs and aluminum hydroxides, J. Mater. Chem. A 2014, 2, 13143-13158. DOI: 10.1039/c4ta02663b
180. A. Eich, W. Hoffbauer, G. Schnakenburg, T. Bredow, J. Daniels and J. Beck,
Double-Cube Shaped Mixed Chalcogen/Pentele Clusters from GaCl3 Melts, Eur. J. Inorg. Chem. 2014, 3043-3052. DOI: 10.1002/ejic.201402230
179. T. R. Esch, J. Vidic, T. Bredow,
TaON surface energetics and optical spectra, Phys. Stat. Sol. - RRL 2014, 8, 587-591. DOI: 10.1002/pssr.201409077
178. M. Peintinger, T. Bredow,
The cyclic cluster model at Hartree-Fock level, J. Comput. Chem. 2014, 35, 839-846. DOI: 10.1002/jcc.23550
177. K. Krause, T. Bredow,
Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO, J. Comput. Chem. 2014, 35, 553-564. DOI: 10.1002/jcc.23519
176. S. Thinius, M. M. Islam, P. Heitjans, T. Bredow,
Li Migration in the Lithium-Graphite Intercalation Compounds with Dispersion-Corrected DFT Methods, J. Phys. Chem. C 2014, 118, 2273-2280. DOI: 10.1021/jp408945j
175. B. Fiedler, W. Reckien, T. Bredow, J. Beck, M. Sokolowski,
Structure and charge transfer in binary ordered monolayers of two sulfur containing donor molecules and TNAP on the Au(111) surface, J. Phys. Chem. C 2014, 118, 3035-3048. DOI: 10.1021/jp407579z
174. A. Schmidt, M. Lerch, J.-P. Eufinger, J. Janek, I. Tranca, M. M. Islam, T. Bredow, R. Dolle, H.-D. Wiemhöfer, H. Boysen, M. Hölzel,
Chlorine ion mobility in Cl-Mayenite (Ca12Al14O32Cl2): An investigation combining high-temperature neutron powder diffraction, impedance spectroscopy and quantum-chemical calculations, Solid State Ionics 2014, 254, 48-58. DOI: 10.1016/j.ssi.2013.10.042
173. T. R. Esch, I. Gadaczek, T. Bredow,
Surface structures and thermodynamics of low-index of rutile,brookite and anatase - A comparative DFT study, Appl. Surf. Sci. 2014, 288, 275-287. DOI: 10.1016/j.apsusc.2013.10.021
172. S. Nakhal, M. Lerch, J. Koopman, M. M. Islam, T. Bredow,
Crystal Structure of 3R-LiTiS2 and its Stability Compared to Other Polymorphs, Z. Anorg. Allg. Chem. 2013, 2822-2825. DOI: 10.1002/zaac.201300330
171. M. Peintinger, J. Beck, T. Bredow,
Charged Stacks of Dithiin, Diselenin, Thianthrene and Selenanthrene Radical Cations: Long Range Multicenter Bonds, Phys. Chem. Chem. Phys. 2013, 15, 18702-18709. DOI: 10.1039/C3CP53410C
170. C. Reimann, D. Weber, M. Lerch, T. Bredow,
Nonstoichiometry in vanadium sesquioxide with Bixbyite-type structure, J. Phys. Chem. C 2013, 117, 20164-20170. DOI: 10.1021/jp406622u
169. J. G. Brandenburg, M. Alessio, B. Civalleri, M. F. Peintinger, T. Bredow, S. Grimme,
Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations, J. Phys. Chem. A 2013, 117, 9282-9292. DOI: 10.1021/jp406658y
168. O. Kysliak, M. Marcus, T. Bredow, J. Beck,
Polytellurides of Mn, Fe and Zn from Mild Solvothermal Reactions in Liquid Ammonia, Inorg. Chem. 2013, 52, 8327-8333. DOI: 10.1021/ic302503u
167. K.B. Joshi, U. Paliwal, K.L. Galav, D.K. Trivedi, T. Bredow,
Study of MgxCd1-xO applying density functional theory: Stability, structural phase transition and electronic properties, J. Solid State Chem. 2013, 204, 367-372. DOI: 10.1016/j.jssc.2013.06.015
166. T. M.T. Huynh, F. Weiss, N.T.M. Hai, W. Reckien, T. Bredow, A. Fluegel, M. Arnold, D. Mayer, H. Keller, P. Broekmann,
On the role of halides and thiols in additive-assisted copper electroplating, Electrochim. Acta 2013, 89, 537-548. DOI: 10.1016/j.electacta.2012.10.152
165. J. Kohl, S. Nakhal, N. Ferro, P. Bottke, M. Wilkening, T. Bredow, P. Heitjans, M. Lerch,
Low-temperature Synthesis, Characterization, and Stability of Spinel-Type Li2NiF4 and Solid-Solutions Li2Ni1-xCoxF4, Z. Anorg. Allg. Chem. 2013, 639, 326-333. DOI: 10.1002/zaac.201200455
164. G. Mercurio, O. Bauer, M. Willenbockel, N. Fairley, W. Reckien, C.H. Schmitz, B. Fiedler, S. Soubatch, T. Bredow, M. Sokolowski, F.S. Tautz,
Adsorption height determination of nonequivalent C and O species of PTCDA on Ag(110) using x-ray standing waves, Phys. Rev. B 2013, 87, 045421. DOI: 10.1103/PhysRevB.87.045421
163. M.F. Peintinger, D.V. Oliveira, T. Bredow,
Consistent Basis Sets of Triple-Zeta Valence with Polarization Quality for Solid-State Calculations, J. Comput. Chem. 2013, 34, 451-459. DOI: 10.1002/jcc.23153
162. A.S. Mazheika, T. Bredow, O.A. Ivashkevich, V.E. Matulis,
Theoretical Study of NO Conversion on Ag/TiO2 Systems. II. Rutile (110) surface, J. Phys. Chem. C 2012, 116, 25274-25285. DOI: 10.1021/jp308393p
161. A.S. Mazheika, T. Bredow, O.A. Ivashkevich, V.E. Matulis,
Theoretical Study of NO Conversion on Ag/TiO2 Systems. I. Anatase (100) surface, J. Phys. Chem. C 2012, 116, 25262-25273. DOI: 10.1021/jp308812q
160. O. Bauer, G. Mercurio, M. Willenbockel, W. Reckien, C.H. Schmitz, B. Fiedler, S. Soubatch, T. Bredow, F.S. Tautz, M. Sokolowski,
Role of functional groups in surface bonding of planar π-conjugated molecules, Phys. Rev. B 2012, 86, 235431. DOI: 10.1103/PhysRevB.86.235431
159. M.M. Islam, M. Wilkening, P. Heitjans, T. Bredow,
Insights into Li+ Migration Pathways in α-Li3VF6: A First Principles Investigation, J. Phys. Chem. Lett. 2012, 3, 3120-3124. DOI: 10.1021/jz3014198
158. C. Wessel, C. Reimann, A. Müller, D. Weber, M. Lerch, T. Ressler, T. Bredow, R. Dronskowski,
Electronic structure and thermodynamics of V2O3 polymorphs, J. Comput. Chem. 2012, 33, 2102-2107. DOI: 10.1002/jcc.23046
157. W. Reckien, F. Janetzko, M. Peintinger, T. Bredow,
Implementation of empirical dispersion correction in density-functional theory for periodic systems, J. Comput. Chem. 2012, 33, 2023-2031. DOI: 10.1002/jcc.23037
156. D. Weber, C. Wessel, C. Reimann, C. Schwickert, A. Müller, T. Ressler, R. Pöttgen, T. Bredow, R. Dronskowski, M. Lerch,
Anosovite-Type V3O5: A New Binary Oxide of Vanadium, Inorg. Chem. 2012, 51, 8524-8529. DOI: 10.1021/ic301096d
155. M. F.G. Klein, F. Pasker, H. Wettach, I. Gadaczek, T. Bredow, P. Zilkens, P. Vöhringer, U. Lemmer, S. Höger, A. Colsmann,
Oligomers Comprising 2-Phenyl-2H-benzotriazole Building Blocks for Solution-Processable Organic Photovoltaic Devices, J. Phys. Chem. C 2012, 51116, 16358-16364. DOI: 10.1021/jp3039384
154. R. T. Tjahjanto, M. F. Peintinger, T. Bredow and J. Beck,
The Reactions of Thianthrene and Selenanthrene with AlCl3: Coordination Complexes, Radical Ions, and Investigations on the Unique Triple-Decker Molecule (Thianthrene) 32+ Eur. J. Inorg. Chem. 2012, 3625-3635. DOI: 10.1002/ejic.201200067
153. J. Kohl, D. Wiedemann, S. Nakhal, P. Bottke, N. Ferro, T. Bredow, E. Kemnitz, M. Wilkening, P. Heitjans, M. Lerch,
Synthesis of ternary transition metal fluorides Li3 MF 6 via a sol-gel route as candidates for cathode materials in lithium-ion batteries, J. Mater. Chem. 2012, 22, 15819-15827. DOI: 10.1039/c2jm32133e
152. M. M. Islam, T. Bredow,
Theoretical Investigation of Migration Pathways for Li Diffusion in h-LiTiS2, Z. Phys. Chem. 2012, 226, 449-459. DOI: 10.1524/zpch.2012.0225
151. C. Trumm, S. Stang, B. Eberle, E. Kaifer, N. Wagner, J. Beck, T. Bredow, N. Meyerbröker, M. Zharnikov, O. Hübner, H.-J. Himmel,
Highly Oxidized Semiconducting Coordination Polymers: Coupled Oxidation and Coordination of Guanidine Electron Donors, Eur. J. Inorg. Chem. 2012, 19, 3156-3167. DOI: 10.1002/ejic.201101325
150. I. Valov, I. Sapezanskaia, A. Nayak, T. Tsuruoka, T. Bredow, T. Hasegawa, G. Staikov, M. Aono and R. Waser, Atomically controlled electrochemical nucleation at superionic solid electrolyte surfaces, Nature Materials 2012, 11, 530-535. DOI: 10.1038/NMAT3307
149. M. M. Islam, T. Bredow, P. Heitjans,
The ionic conductivity in lithium-boron oxide materials and its relation to structural, electronic and defect properties: insight from theory, J. Phys.: Condensed Matter 2012, 24, 203201. DOI: 10.1088/0953-8984/24/20/203201
148. N.T.M. Hai, T.T.M. Huynh, A. Fluegel, M. Arnold, D. Mayer, W. Reckien, T. Bredow, P. Broekmann,
Competitive anion/anion interactions on copper surfaces relevant for Damascene electroplating, Electrochim. Acta 2012, 70, 286-295. DOI: 10.1016/j.electacta.2012.03.054
147. I. Gadaczek, K. Krause, K. J. Hintze, and T. Bredow,
Analytical Gradients for the MSINDO-sCIS and MSINDO-UCIS Method: Theory, Implementation, Benchmarks and Examples, J. Chem. Theory Comput. 2012, 8, 986-996. DOI: 10.1021/ct200867n
146. I. Gadaczek, K. J. Hintze, T. Bredow,
Periodic Calculations of Excited States for Solids using a Semiempirical Approach, Phys. Chem. Chem. Phys. 2012, 14, 741-750. DOI: 10.1039/c1cp22871d
145. I. Gadaczek, K. Krause, K. J. Hintze, T. Bredow,
MSINDO-sCIS: a new method for the calculation of excited states of large molecules, J. Chem. Theory Comput. 2011, 7, 3675-3685. DOI: 10.1021/ct200595b
144. M. M. Islam, A. R. Gerson, T. Bredow,
Electronic Properties of Vanadium-Doped TiO2, Chem. Phys. Chem. 2011, 12, 3467-3473. DOI: 10.1002/cphc.201100557
143. S. Ehrlich, J. Moellmann, W. Reckien, T. Bredow and S. Grimme,
System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces, Chem. Phys. Chem. 2011, 12, 3414-3420. DOI: 10.1002/cphc.201100521
142. C. B. Mendive, D. Hansmann, T. Bredow, D. Bahnemann,
New Insights into the Mechanism of TiO2 Photocatalysis: Thermal Processes beyond the Electron-Hole Creation, J. Phys. Chem. C 2011, 115, 19676-19685. DOI: 10.1021/jp112243q
141. A. S. Mazheika, T. Bredow, V. E. Matulis, O. A. Ivashkevich,
Theoretical study of adsorption of Ag clusters on the anatase TiO2 (100) surface, J. Phys. Chem. C 2011, 115, 17368-17377. DOI: 10.1021/jp200575u
140. D. Weber, A. Stork, S. Nakhal, C. Wessel, C. Reimann, W. Hermes, A. Müller, T. Ressler, R. Pöttgen, T. Bredow, R. Dronskowski, M. Lerch,
Bixbyite-Type V2O3 - A Metastable Polymorph of Vanadium Sesquioxide, Inorg. Chem. 2011, 50, 6762-6766. DOI: 10.1021/ic200799n
139. M. M. Islam, T. Bredow, P. Heitjans,
Formation and mobility of Li point defects in LiBO2, J. Phys. Chem. C 2011, 115, 12343-12349. DOI: 10.1021/jp203045f
138. M. M. Islam, M. Delower H. Bhiuan, T. Bredow, A. C. Try,
Theoretical investigation of the nonlinear optical properties of substituted anilines and N,N-dimethylanilines, Comput. Theoret. Chem. 2011, 967, 165-170. DOI: 10.1016/j.comptc.2011.04.012
137. D. J. Simpson, T. Bredow, A. P. Chandra, G. P. Cavallaro, A. R. Gerson,
The effect of iron and copper impurities on the wettability of sphalerite (110) surface, J. Comput. Chem. 2011, 32, 2022-2030. DOI: 10.1002/jcc.21799
136. W. Reckien and T. Bredow,
Theoretical study of weak chemical interactions in solid formamide, Chem. Phys. Lett. 2011, 508, 54-58. DOI: 10.1016/j.cplett.2011.04.032
135. I. Valov, B. Luerssen, E. Mutoro, R.A. De Souza, T. Bredow, S. Günther, L. Gregoratti, A. Barinov, P. Dudin, M. Martin, J. Janek,
Electrochemical activation of molecular nitrogen at the Ir/YSZ interface, Phys. Chem. Chem. Phys. 2011, 13, 3394-3410. DOI: 10.1039/c0cp01024c
134. K. Kummer, D. V. Vyalikh, A. Blüher, V. Sivkov, V. V. Maslyuk, T. Bredow, I. Mertig, M. Mertig, S. L. Molodtsov,
Real-Time Study of the Modification of the Peptide Bond by Atomic Calcium, J. Phys. Chem. B 2011, 115, 2401-2407. DOI: 10.1021/jp109555j
133. A. Meyer, E. Sigmund, F. Luppertz, G. Schnakenburg, I. Gadaczek, T. Bredow, S.-S. Jester, S. Höger,
Syntheses and Properties of Thienyl-Substituted Dithienophenazines, Beilstein J. Org. Chem. 2010, 6, 1180-1187. DOI: 10.3762/bjoc.6.135
132. W. Chen, C. Tegenkamp, H. Pfnür, T. Bredow,
Color centers in NaCl by hybrid functionals, Phys. Rev. B 2010, 82, 104106. DOI: 10.1103/PhysRevB.82.104106
131. V.Yu. Aristov, O.V. Molodtsova, V.V. Maslyuk, D.V. Vyalikh, T. Bredow, I. Mertig, A.B. Preobrajenski, M. Knupfer,
Electronic properties of potassium-doped FePc, Organic Electronics 2010, 11, 1461-1468. DOI: 10.1016/j.orgel.2010.04.028
130. N. Ferro, T. Bredow, Hans-Jörg Jacobsen, Thomas Reinard,
Auxin chemical-space toward biological correlation carriers, Chem. Rev. 2010, 110, 4690-4708. DOI: 10.1021/cr800229s
129. Benjamin Ruprecht, Jessica Heine, Martin Wilkening, Sylvio Indris, Joseph Wontcheu, Wolfgang Bensch, Thomas Bredow, Paul Heitjans,
Influence of Anion Substitution on the Lithium Diffusivity in Hexagonal LixTiS2-ySey, Diffusion Fundamentals 2010, 12, 106-108. Link
128. S. Nakhal, M.-W. Lumey, T. Bredow, R. Dronskowski, M. Lerch,
Synthesis and Approximated Crystal and Electronic Structure of a Proposed New Tantalum Oxide Nitride Ta3O6N, Z. Anorg. Allg. Chem. 2010, 636, 1006-1012. DOI: 10.1002/zaac.200900539
127. W. Chen, C. Tegenkamp, Herbert Pfnür, Thomas Bredow,
Anomalous molecular orbital variation upon adsorption on wide band gap insulator: Gluconic acid on MgSO4•H2O(100), J. Chem. Phys. 2010, 132, 214706. DOI: 10.1063/1.3431755
126. F. Röder, A. Lubk, H. Lichte, T. Bredow, W. Yu, W. Mader,
Long-range correlations in In2O3(ZnO)7 investigated by DFT calculations and electron holography, Ultramicroscopy 2010, 110, 400-410. DOI: 10.1016/j.ultramic.2009.10.005
125. N. Ferro, T. Bredow,
Assessment of quantum-chemical methods for electronic properties and geometry of signaling biomolecules, J. Comput. Chem. 2010, 31, 1063-1079. DOI: 10.1002/jcc.21393
124.

W. Chen, C. Tegenkamp, H. Pfnür, T. Bredow,
Insight from First-Principles Calculations into the Interactions between Hydroxybenzoic Acids and Alkali Chloride Surfaces, J. Phys. Chem. C 2010, 114, 460-467. DOI: 10.1021/jp909308k

123. W. Chen, C. Tegenkamp, Herbert Pfnür, Thomas Bredow,
The interplay of van der Waals and weak chemical forces in the adsorption of salicylic acid on NaCl(001), Phys. Chem. Chem. Phys. 2009, 11, 9337-9340. DOI: 10.1039/b911944b
122. M. Lerch, J. Janek, K. D. Becker, S. Berendts, H. Boysen, T. Bredow, R. Dronskowski, S. G. Ebbinghaus, M. Kilo, M. W. Lumey, M. Martin, C. Reimann, E. Schweda, I. Valov, H. D. Wiemhöfer,
Oxide nitrides: From oxides to solids with mobile nitrogen ions, Progr. Solid State Chem. 2009, 37, 81-131. DOI: 10.1016/j.progsolidstchem.2009.11.004
121. W. Bensch, T. Bredow, H. Ebert, P. Heitjans, S. Indris, S. Mankovsky, M. Wilkening,
Li intercalation and anion/cation substitution of transition metal chalcogenides: Effects on crystal structure, microstructure, magnetic properties and Li+ ion mobility, Progr. Solid State Chem. 2009, 37, 206-225. DOI: 10.1016/j.progsolidstchem.2009.11.007
120. T. Bredow, R. Dronskowski, H. Ebert, Karl Jug,
Theory and computer simulation of perfect and defective solids, Progr. Solid State Chem. 2009, 37, 70-80. DOI: 10.1016/j.progsolidstchem.2009.11.006
119. K. Kummer, V.N. Sivkov, D.V. Vyalikh, V.V. Maslyuk, A. Blüher, S.V. Nekipelov, T. Bredow, I. Mertig, M. Mertig, and S.L. Molodtsov,
Oscillator strength of the peptide bond π* resonances at all relevant x-ray absorption edges, Phys. Rev. B 2009, 80, 155433. DOI: 10.1103/PhysRevB.80.155433
118. W. Chen, C. Tegenkamp, H. Pfnür, T. Bredow,
Tailoring band gaps of insulators by adsorption at surface defects: Benzoic acids on NaCl surfaces, Phys. Rev. B 2009, 79, 235419. DOI: 10.1103/PhysRevB.79.235419
117. W. Reckien, B. Kirchner, F. Janetzko, T. Bredow,
Theoretical investigation of formamide adsorption on Ag(111) surfaces, J. Phys. Chem. C 2009, 113, 10541-10547. DOI: 10.1021/jp811146m
116. C. Reimann, T. Bredow,
Nitrogen and ammonia adsorption at zirconia surfaces, J. Mol. Struct. (THEOCHEM). Special issue: Recent advances in the theoretical understanding of catalysis 2009, 903, 89-99. DOI: 10.1016/j.theochem.2008.11.042
115. H. Saal, M. Binnewies, T. Bredow,
Band-gap engineering of ZnO via doping with manganese: The effect of Mn clustering, Phys. Chem. Chem. Phys. special issue: Physical Chemistry of Solids: The Science behind Materials Engineering, 2009, 11, 3201 - 3209. DOI: 10.1039/b901596e
114. M. Saracino, P. Broekmann, K. Gentz, M. Becker, H. Keller, F. Janetzko, T. Bredow, K. Wandelt, H. Dosch,
Surface Relaxation Phenomena at Electrified Interfaces: Revealing Adsorbate, Potential and Solvent Effects by combined X-ray-STM-DFT Studies, Phys. Rev. B 2009, 79 115448. DOI: 10.1103/PhysRevB.79.115448
113. D. V. Vyalikh, V. V. Maslyuk, A. Blüher, A. Kade, K. Kummer, Yu. S. Dedkov, T. Bredow, I. Mertig, M. Mertig, and S. L. Molodtsov,
Charge Transport in Proteins Probed by Resonant Photoemission, Phys. Rev. Lett. 2009, 102 098101. DOI: 10.1103/PhysRevLett.102.098101
112. J. Beck, T. Bredow, Rachmat Triandi Tjahjanto,
Thianthrene Radical Cation Hexafluorophosphate, Z. Naturforsch. B 2009, 64, 145-152. Link
111. C. B. Mendive, T. Bredow, A. Feldhoff, M. Blesa and D. Bahnemann,
Adsorption of Oxalate on Anatase (100) and Rutile (110) Surfaces in Aqueous Systems: Experimental Results vs. Theoretical Predictions, Phys. Chem. Chem. Phys. 2009, 11, 1794-1808. DOI: 10.1039/b814608j
110. V. V. Maslyuk, V. Y. Aristov, O. V. Molodtsova, D. V. Vyalikh, V. M. Zhilin, Y. A. Ossipyan, T. Bredow, I. Mertig, M. Knupfer,
The electronic structure of cobalt phthalocyanine, Appl. Phys. A, 2009, 94, 485-489. DOI: 10.1007/s00339-008-4922-3
109. H. S. Wahab, T. Bredow and S. M. Aliwi,
A computational study on the adsorption and ring cleavage of para-chlorophenol on the anatase TiO 2 surface, Surf. Sci. 2009, 603, 664-669. DOI: 10.1016/j.susc.2009.01.001
108. M. M. Islam, T. Bredow,
Density Functional Theory study for the stability and ionic conductivity of Li2O surfaces, J. Phys. Chem. C 2009, 113, 672-676. DOI: 10.1021/jp807048p
107.

D. J. Simpson, T. Bredow, A. R. Gerson,
MSINDO study of acid promoted dissolution of planar MgO and NiO surfaces, J. Comput. Chem. 2009, 30, 581-588. DOI: 10.1002/jcc.21082

106. M. Rohlfing and T. Bredow,
Binding Energy of Adsorbates on a Noble-Metal Surface: Exchange and Correlation Effects, Phys. Rev. Lett. 2008, 101, 266106. DOI: 10.1103/PhysRevLett.101.266106
105. O. V. Molodtsova, M. Knupfer, V. V. Maslyuk, D. V. Vyalikh, V. M. Zhilin, Y. A. Ossipyan, T. Bredow, I. Mertig, V. Yu. Aristov,
Unoccupied electronic states in an organic semiconductor probed with x-ray spectroscopy and first-principles calculations,
J. Chem. Phys. 2008, 129, 154705. DOI: 10.1063/1.2993163
104. H. S. Wahab, T. Bredow, S. M. Aliwi,
MSINDO quantum chemical modeling study of water molecule adsorption at nano-sized anatase TiO2 surfaces, Chem. Phys. 2008, 354, 50-57. DOI: 10.1016/j.chemphys.2008.09.005
103. H. S. Wahab, T. Bredow and S. M. Aliwi,
Computational investigation of water and oxygen adsorption on the anatase TiO2 (100) surface, J. Mol. Struct.: THEOCHEM 2008, 868, 101-108. DOI: 10.1016/j.theochem.2008.08.010
102. H. S. Wahab, T. Bredow and S. M. Aliwi,
Computational investigation of the adsorption and photocleavage of chlorobenzene on anatase TiO2 surfaces, Chem. Phys. 2008, 353, 93-103. DOI: 10.1016/j.chemphys.2008.07.017
101. M. Bühl, C. Reimann, D. A. Pantazis, T. Bredow, F. Neese,
Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory, J. Chem. Theory Comput. 2008, 4, 1449-1459. DOI: 10.1021/ct800172j
100. F. Janetzko, T. Bredow, G. Geudtner, A. M. Köster,
Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping with first-principles and semiempirical cyclic cluster models, J. Comput. Chem. 2008, 29, 2295-2301. DOI: 10.1002/jcc.20997
99. H. S. Wahab, T. Bredow and S. M. Aliwi,
Computational modeling of the adsorption and photodegradation of 4-chlorophenol on anatase TiO 2 particles, J. Mol. Struct. (THEOCHEM) 2008, 863, 84-90. DOI: 10.1016/j.theochem.2008.05.019
98. T. Bredow and Mazharul M. Islam,
Theoretical study of low-index surfaces of trigonal B2O3, Surf. Sci. 2008, 602, 2217-2221. DOI: 10.1016/j.susc.2008.04.032
97. C. B. Mendive, T. Bredow, A. Feldhoff, M. Blesa and D. Bahnemann,
Adsorption of oxalate on rutile particles in aqueous solutions: a spectroscopic, electron-microscopic and theoretical study, Phys. Chem. Chem. Phys. 2008, 10, 1960-1974. DOI: 10.1039/b800140p
96. K. Jug, B. Heidberg, T. Bredow, K. Littmann,
Cyclic Cluster Study on the Bulk Modulus and Hydration Pressure of Magnesia Expansion, J. Am. Ceram. Soc. 2008, 91, 1207-1213. DOI: 10.1111/j.1551-2916.2007.02205.x
95. T. Bredow, C. Tegenkamp, H. Pfnür, J. Meyer, V. V. Maslyuk, I. Mertig,
Ferrocene-1,1'-dithiol as molecular wire between Ag electrodes: The role of surface defects, J. Chem. Phys. 2008, 128, 064704. DOI: 10.1063/1.2827867
94. V. V. Maslyuk, I. Mertig, T. Bredow, Michael Mertig, Denis V. Vyalikh, Serguei L. Molodtsov,
Electronic structure of bacterial surface protein layers, Phys. Rev. B 2008, 77, 045419. DOI: 10.1103/PhysRevB.77.045419
93. V.Yu. Aristov, O.V. Molodtsova, V.V. Maslyuk, D.V. Vyalikh, V.M. Zhilin, Yu.A. Ossipyan, T. Bredow, I. Mertig, M. Knupfer,
Electronic Structure of the Organic Semiconductor Copper Phthalocyanine: Experiment and Theory, J. Chem. Phys. 2008, 128, 034703. DOI: 10.1063/1.2822170
92. V.Yu. Aristov, O.V. Molodtsova, V. Maslyuk, D.V. Vyalikh, V.M. Zhilin, Yu.A. Ossipyan, T. Bredow, I. Mertig, M. Knupfer,
Electronic structure of pristine CuPc: Experiment and calculations, Appl. Surf. Sci. 2007, 254, 20-25. DOI: 10.1016/j.apsusc.2007.07.096
91. T. Bredow and M. Lerch,
On the Anion Distribution in Zr7O8N4, Z. Anorg. Allg. Chem. 2007, 633, 2598-2602. DOI: 10.1002/zaac.200700281
90. M. M. Islam, T. Bredow, S. Indris, and P. Heitjans,
Enhanced Conductivity at the Interface of Li2O:B2O3 Nanocomposites: Atomistic Models, Phys. Rev. Lett. 2007, 99, 145502. (selected for the October 15, 2007 issue of Virtual Journal of Nanoscale Science & Technology) DOI: 10.1103/PhysRevLett.99.145502
89. K. Jug, B. Heidberg, T. Bredow,
Cyclic Cluster Study on the Formation of Brucite from Periclase and Water, J. Phys. Chem. C 2007, 111, 13103-13108. DOI: 10.1021/jp072889c
88. T. Bredow,
Nitrogen distribution in cubic zirconia, Phys. Rev. B 2007, 75, 144102. DOI: 10.1103/PhysRevB.75.144102 DOI: 10.1103/PhysRevB.75.144102
87. A. Feldhoff, C. Mendive, T. Bredow, D. Bahnemann,
Direct measurements of size, shape, and specific surface area of anatase nanocrystals, Chem. Phys. Chem. 2007, 8, 805-809. DOI: 10.1002/cphc.200700084 DOI: 10.1002/cphc.200700084
86. K. Jug, B. Heidberg, T. Bredow,
Cyclic Cluster Study of Water Adsorption Structures on the MgO(100) Surface, Surf. Sci. 2007, 601, 1529-1535. DOI: 10.1016/j.susc.2006.12.092
85. H. Wolff, T. Bredow, M. Lerch, H. Schilling, E. Irran, A. Stork, R. Dronskowski,
A First-Principles Study of the Electronic and Structural Properties of gamma-TaON, J. Phys. Chem. A 2007, 111, 2745-2749. DOI: 10.1021/jp0687246
84. K. Jug, B. Heidberg, T. Bredow,
Molecular Dynamics Study of Water Adsorption Structures on the MgO(100) Surface, J. Phys. Chem. C 2007, 111, 6846-6851. DOI: 10.1021/jp0687246 DOI: 10.1021/jp067651n
83. H. Schilling, A. Stork, E. Irran, H. Wolff, T. Bredow, R. Dronskowski, and M. Lerch,
γ-TaON: A Metastable Polymorph of Tantalum Oxynitride, Angew. Chem. Int. Ed. Engl. 2007, 46, 2931-2934. DOI: 10.1002/anie.200604351
82. M. M. Islam, T. Bredow, and A. Gerson
Electronic properties of oxygen deficient and aluminum doped rutile TiO2 from first principles, Phys. Rev. B 2007, 76, 045217. DOI: 10.1103/PhysRevB.76.045217
81. S. Locmelis, C. Brünig, M. Binnewies, A. Börger, K.D. Becker, T. Homann, T. Bredow,
Optical band gap in the system ZnO1-xSx: An experimental and quantum chemical study, J. Mater. Sci. 2007, 42, 1965-1971. DOI: 10.1007/s10853-006-0415-y
80. J. Henzl, T. Bredow, K. Morgenstern,
Irreversible isomerization of the azobenzene derivate Methyl Orange on Au(111), Chem. Phys. Lett. 2007, 435, 278-282. DOI: 10.1016/j.cplett.2006.12.096
79. M. Kilo, T. Homann, T. Bredow,
Molecular Dynamics Calculations of Anion Diffusion in Nitrogen-doped Yttria Stabilised Zirconia, Philosoph. Mag. 2007, 87, 843-852. DOI: 10.1080/14786430600993349
78. S. Indris, P. Heitjans, J. Hattendorf, W.-D. Zeitz, T. Bredow,
Local Electronic Structure in MgB2 Studied by beta-NMR on 12B, Phys. Rev. B 2007, 75, 024502. (selected for the January 15, 2007 issue of Virtual Journal of Applications of Superconductivity) DOI: 10.1103/PhysRevB.75.024502
77. S. Indris, P. Heitjans, R. Uecker, T. Bredow,
Local Electronic Structure in a LiAlO2 Single Crystal Studied with 7Li NMR Spectroscopy and Comparison with Quantum Chemical Calculations, Phys. Rev. B, 74, 245120 (1-5) (2006). DOI: 10.1103/PhysRevB.74.245120
76. J. Meyer, T. Bredow, C. Tegenkamp and H. Pfnür,
Thiol and thiolate bond formation of ferrocene-1,1'-dithiol to a Ag(111) surface, J. Chem. Phys., 125, 194705 (2006). DOI: 10.1063/1.2387169
75. M. M. Islam, T. Bredow, C. Minot,
Ionic Conductivity of Li2B4O7, J. Phys. Chem. B, 110, 17518-17523 (2006). DOI: 10.1021/jp061785j
74. V. V. Maslyuk, A. Bagrets, V. Meded, A. Arnold, F. Evers, M. Brandbyge, T. Bredow, I. Mertig,
Organometallic Benzene-Vanadium Wire: A One-Dimensional Half-Metallic Ferromagnet Phys. Rev. Lett., 97, 097201 (1-4) (2006). DOI: 10.1103/PhysRevLett.97.097201
73. C. B. Mendive, D. W. Bahnemann, M. A. Blesa, T. Bredow,
ATR-FTIR and quantum chemical calculations concerning the adsorption and photoreaction of oxalic acid on TiO2, Phys. Chem. Chem. Phys., 8, 3232-3247 (2006). DOI: 10.1039/b518007b
72. V.V. Maslyuk, H. Pfnür, C. Tegenkamp, T. Bredow,
Adsorption of functionalized benzoic acids on MgSO.H2O (100), Chem. Phys. Chem., 7, 1055-1061 (2006). DOI: 10.1002/cphc.200500486
71. H. Schilling, M. Lerch, Alexander Börger, K.-D. Becker, Holger Wolff, R. Dronskowski, T. Bredow, M. Tovar, C. Baehtz,
A new anatase-type phase in the system Mg-Ta-O-N, J. Solid State Chem., 179, 2383-2392 (2006). DOI: 10.1016/j.jssc.2006.04.036
70. T. Bredow, M.-W. Lumey, R. Dronskowski, H. Schilling, J. Pickardt, and M. Lerch,
Structure and Stability of TaON Polymorphs, Z. Anorg. Allg. Chem., 632, 1157-1162 (2006). DOI: 10.1002/zaac.200500407
69. M. M. Islam, T. Bredow, C. Minot,
Theoretical analysis of structural, energetic, electronic and defect properties of Li2O, J. Phys. Chem. B, 110, 9413-9420 (2006). DOI: 10.1021/jp0566764
68. H. Pfnür, C. Tegenkamp, V. Maslyuk, T. Bredow,
Band gap engineering at surfaces of insulating films by adsorption of organic molecules, Surf. Sci., 600, 1664-1669 (2006). DOI: 10.1016/j.susc.2005.11.055
67. M. M. Islam, T. Bredow, Christian Minot,
Comparison of trigonal B2O3 structures with low and high space-group symmetry, Chem. Phys. Lett., 418, 565-568 (2006). DOI: 10.1016/j.cplett.2005.11.037
66. T. Bredow, R. A. Evarestov, Karl Jug,
Electronic and magnetic structure of ScMnO3, Phys. Stat. Sol. B, 243, R10-R12 (2006). DOI: 10.1002/pssb.200541403
65.

T. Homann, U. Hotje, M. Binnewies, A. Börger, K.-D. Becker, T. Bredow,
Composition-dependent band gap in ZnSxSe1-x: a combined experimental and theoretical study, Solid State Sci., 8, 44-49 (2006). DOI: 10.1016/j.solidstatesciences.2005.08.015

64.

T. Bredow, Karl Jug,
Feature Article: Theory and Range of Modern Semiempirical Methods, Theoret. Chem. Acc., 113, 1-14 (2005). DOI: 10.1007/s00214-004-0610-3

63.

V. V. Maslyuk, C. Tegenkamp, H. Pfnür, T. Bredow,
Properties of Ternary Insulating Systems: The Electronic Structure of MgSO4. H2O, J. Phys. Chem. A, 109, 4118-4124 (2005). DOI:10.1021/jp044736k

62.

Nisanth N. Nair, T. Bredow, Karl Jug,
Toward an understanding of the formation of vanadia-titania catalysts, J. Phys. Chem. B, 109, 12115-12123 (2005). DOI: 10.1021/jp044424h

61.

K. Jug, N. N. Nair, T. Bredow,
Molecular Dynamics Investigation of Oxygen Vacancy Diffusion in Rutile, Phys. Chem. Chem. Phys., 7, 2616-2621 (2005). DOI: 10.1039/b502507a

60.

B. Heidberg, T. Bredow, K. Littmann, K. Jug,
Ceramic hydration with expansion. The structure and reaction of water layers on magnesium oxide. A cyclic cluster study, Mater. Sci., 23, 501-508 (2005). Link

59.

M. M. Islam, V. V. Maslyuk, T. Bredow, C. Minot,
Structural and electronic properties of Li2B4O7, J. Phys. Chem. B, 109, 13597-13604 (2005). DOI: 10.1021/jp044715q

58.

K. Jug, N. N. Nair, T. Bredow,
Molecular Dynamics Investigation of Water Adsorption on Rutile Surfaces, Surf. Sci., 590, 9-20 (2005). DOI: 10.1016/j.susc.2005.05.055

57.

V. V. Maslyuk, M. M. Islam, T. Bredow,
Electronic properties of compounds of the Li2O-B2O3 system, Phys. Rev. B, 72, 125101 (2005). DOI: 10.1103/PhysRevB.72.125101

56.

T. Bredow, G. Pacchioni,
NO adsorption on the stoichiometric and reduced SnO2(110) surface, Theoret. Chem. Acc., 114, 52-59 (2005). DOI: 10.1007/s00214-005-0643-2

55. D. J. Simpson, T. Bredow, Andrea R. Gerson, MSINDO study of water adsorption on NiO surfaces, Theoret. Chem. Acc., 114, 242-252 (2005). DOI: 10.1007/s00214-005-0667-7
54. K. Jug, N. N. Nair, T. Bredow,
Reaction of Surface Hydroxyl Groups with VO4H3 on Anatase Surfaces, Surf. Sci., 596, 108-116 (2005). DOI: 10.1016/j.susc.2005.08.023
53. K. Jug, T. Bredow,
Quantenchemie: vom Cluster zum Festkörper, Bunsen-Magazin, 6, 172-177 (2005).
52. T. Bredow, T. Homann, and Karl Jug,
Adsorption of NO, NH3, and H2O at V2O5/TiO2 Catalysts, Res. Chem. Intermed., 30, 65-73 (2004). DOI: 10.1163/156856704322798052
51. F. Janetzko, R. A. Evarestov, T. Bredow, K. Jug,
First-Principles Periodic and Semiempirical Cyclic Cluster Calculations for Single Oxygen Vacancies in Crystalline Al2O3, Phys. Stat. Sol. B, 241, 1032-1040 (2004). DOI: 10.1002/pssb.200301961
50. N. N. Nair, T. Bredow and K. Jug,
Molecular Dynamics Implementation in MSINDO: Study of Silicon Clusters, J. Comput. Chem., 25, 1255-1263 (2004). DOI: 10.1002/jcc.20005
49. T. Homann, T. Bredow, and K. Jug,
Adsorption of Small Molecules on the Anatase (100) Surface, Surf. Sci., 555, 135-144 (2004). DOI: 10.1016/j.susc.2003.12.039
48. K. Jug, T. Homann and T. Bredow,
Reaction Mechanism of the Selective Catalytic Reduction of NO with NH3 and O2 to N2 and H2O, J. Phys. Chem. A, 108, 2966-2971 (2004). DOI: 10.1021/jp031113i
47. G. Pacchioni, C. Di Valentin, D. Dominguez-Ariza, F. Illas, T. Bredow, Thorsten Klüner, Volker Staemmler,
Bonding of NH3, CO and NO to NiO and Ni-doped MgO: a problem for DFT, J. Phys.: Condens. Mat., 16, S2497-S2507 (2004) DOI: 10.1088/0953-8984/16/26/024
46. T. Bredow, L. Giordano, F. Cinquini, G. Pacchioni,
Electronic properties of rutile TiO2 ultra-thin films: odd-even oscillation with number of layers, Phys. Rev. B, 70, 035419 (2004). DOI: 10.1103/PhysRevB.70.035419
45. M. Adachi, T. Bredow, K. Jug,
What is the origin of color on metal complex dyes? Theoretical analysis of a Ni-coordinate azo dye, Dyes Pigments, 63, 225-230 (2004). DOI: 10.1016/j.dyepig.2004.02.013
44. K. Jug, T. Bredow,
Feature Article: Models for the treatment of crystalline solids and surfaces, J. Comput. Chem., 25, 1551-1567 (2004). DOI: 10.1002/jcc.20080
43. T. Bredow, P. Heitjans and M. Wilkening,
Electric field gradient calculations for LixTiS2 and comparison with 7Li NMR results, Phys. Rev. B, 70, 115111 (2004). DOI: 10.1103/PhysRevB.70.115111
42. V. V. Maslyuk, T. Bredow, H. Pfnür,
A potential model for single crystals of the Li2O-B2O3 system based on non-equivalence of boron atoms, Eur. Phys. J. B, 41, 281-287 (2004). DOI: 10.1140/epjb/e2004-00318-3
41. T. Bredow, M. Lerch,
Anion Distribution in Zr2ON2, Z. Anorg. Allg. Chem., 630, 2262-2266 (2004). DOI: 10.1002/zaac.200400166
40. V. V. Maslyuk, T. Bredow, H. Pfnür,
Phonon spectra and heat capacity of Li2B4O7 and LiB3O5 crystals, Eur. Phys. J. B, 42, 461-466 (2004). DOI: 10.1140/epjb/e2005-00003-1
39. T. Bredow and K. Jug,
MSINDO, in P. v. Ragué Schleyer, H.F. Schaefer III, P.R. Schreiner, W.L. Jorgensen, W. Thiel, R.C. Glen, editors, Encyclopedia of Computational Chemistry (online edition), John Wiley & Sons, Ltd., Chichester, UK. Article online posting date: 15th May 2004. DOI: 10.1002/0470845015.cu0001
38. D. Dominguez-Ariza, F. Illas, T. Bredow, C. Di Valentin, G. Pacchioni,
The treatment of the spin coupling in the bonding of NO to Ni-doped MgO(100) surfaces, Mol. Phys., 101, 241-247 (2003) DOI: 10.1080/0026897021000026863
37. D. Simpson, T. Bredow, A. R. Gerson,
Contrasting Dissolution Mechanisms of MgO and NiO: A Quantum-Chemical Study, in: K. Uematsu and H. Yokokawa (Eds.), Ceramic interfaces: Properties and Applications V, Trans Tech Publications Inc. Uetikon-Zurich, 2003, p. 43-62 DOI: 10.4028/www.scientific.net/KEM.253.43
36. T. Bredow, Semiempirical Methods,
in Computational Medicinal Chemistry for Drug Discovery, P. Bultinck, H. De Winter, W. Langenaeker, J.P. Tollenaere, Eds., Dekker Inc., New York, 2003, pp. 29-55.
35. M. Steveson, T. Bredow, A. R. Gerson,
MSINDO quantum chemical modelling study of the structure of aluminium-doped anatase and rutile titanium dioxide, Phys. Chem. Chem. Phys., 4, 358-365 (2002) DOI: 10.1039/b108530c
34. T. Bredow, G. Pacchioni,
Electronic structure of an isolated oxygen vacancy at the TiO2(110) surface, Chem. Phys. Lett., 355, 417-423 (2002) DOI: 10.1016/S0009-2614(02)00259-2
33. F. Janetzko, T. Bredow, K. Jug,
Effects of Long Range Interactions in Cyclic Cluster Calculations of Metal Oxides, J. Chem. Phys., 116, 8994-9004 (2002) DOI: 10.1063/1.1473802
32. D. J. Simpson, T. Bredow, R. St.C. Smart, A. R. Gerson,
Mechanisms of acidic dissolution at the MgO(100) surface, Surf. Sci., 516, 134-146 (2002) DOI: 10.1016/S0039-6028(02)01977-5
31. T. Homann, T. Bredow, K. Jug,
Adsorption of small molecules on the V2O5(001) surface, Surf. Sci., 515, 205-218 (2002) DOI: 10.1016/S0039-6028(02)01886-1
30. T. Bredow,
Effect of Exchange and Correlation on CO adsorption at the NiO(100) Surface, J. Phys. Chem. B, 106, 7053-7058 (2002) DOI: 10.1021/jp014628n
29. C. Di Valentin, G. Pacchioni, T. Bredow, David Dominguez-Ariza, Francesc Illas
Bonding of NO to NiO(100) and NixMg1-xO(100) surfaces: A challenge for theory, J. Chem. Phys., 117, 2299-2306 (2002) DOI: 10.1063/1.1490923
28. L. Giordano, G. Pacchioni, T. Bredow,
Cu, Ag, and Au adsorbed on TiO2(110): cluster and periodic calculations, Surf. Sci., 471, 21-31 (2001) DOI: 10.1016/s0039-6028(00)00879-7
27. T. Bredow, G. Geudtner, K. Jug,
Development of the cyclic cluster method for ionic systems, J. Comput. Chem., 22, 89-101 (2001) DOI: 10.1002/1096-987X(20010115)22:1<89::AID-JCC9>3.0.CO;2-7
26. T. Bredow, Gerald Geudtner, Karl Jug,
MSINDO Parameterization for Third-Row Transition Metal Elements, J. Comput. Chem., 22, 861-887 (2001) DOI: 10.1002/jcc.1051
25. J. Han, T. Bredow, D. Davey, A. Yu,
The effect of Al addition on the gas sensing properties for sensors based on Fe2O3, Sens. Actuator B-Chem., 75, 18-23 (2001) DOI: 10.1016/S0925-4005(00)00688-2
24. R. A. Evarestov, T. Bredow, K. Jug,
Connection between Slab and Cluster Models for Crystalline Surfaces, Phys. Solid State, 43, 1702-1709 (2001) DOI: 10.1134/1.1402239
23. A. R. Gerson, T. Bredow, G. Pacchioni, D. J. Simpson, R. Jones,
Case studies of the application of quantum-chemical modelling as applied to ceramic interfaces, Ionics, 7, 290-309 (2001) DOI: 10.1007/BF02373562
22. T. Bredow, A. R. Gerson,
Effect of Exchange and Correlation on Bulk Properties of MgO, NiO, and CoO, Phys. Rev. B, 61, 5194-5201 (2000) DOI: 10.1103/PhysRevB.61.5194
21. A. R. Gerson, T. Bredow,
Interpretation of Sulfur(2p) XPS Spectra in Sulfide Minerals by Means of Ab Initio Calculations, Surf. Interface Anal., 29, 145-150 (2000) DOI: 10.1002/(SICI)1096-9918(200002)29:2<145::AID-SIA727>3.3.CO;2-E
20. T. Bredow, R. A. Evarestov, K. Jug,
Implementation of the Cyclic Cluster Model in Hartree-Fock LCAO Calculations of Crystalline Systems, Phys. Stat. Sol. B, 222, 495-516 (2000) DOI: 10.1002/1521-3951(200011)222:2<495::AID-PSSB495>3.0.CO;2-5
19. T. Bredow, R. A. Evarestov,
Cyclic Clusters of Hexagonal Boron Nitride Monolayers: LCAO Hartree-Fock calculations, Phys. Stat. Sol. B, 220, R5-R7 (2000) DOI: 10.1002/1521-3951(200007)220:13.3.CO;2-N
18. T. Bredow, A. M. Márquez, G. Pacchioni,
Analysis of electronic contributions to the vibrational frequency of CO/Cu2O(111), Surf. Sci. 430, 137-145 (1999) DOI: 10.1016/S0039-6028(99)00427-6
17. T. Bredow, G. Pacchioni,
A quantum-chemical study of Pd atoms and dimers supported on TiO2(110) and their interaction with CO, Surf. Sci. 426, 106-122 (1999) DOI: 10.1016/S0039-6028(99)00325-8
16. T. Bredow,
Effect of Embedding and Cluster Size on the Ab Initio Study of Potassium Adsorption at Rutile(110), Int. J. Quantum Chem. 75, 127-132 (1999) DOI: 10.1002/(SICI)1097-461X(1999)75:2<127::AID-QUA6>3.0.CO;2-R
15. A. R. Gerson, T. Bredow,
MgO(100) Surface Relaxation and Vacancy Defects: A Semi-Empirical Quantum-Chemical Study, Phys. Chem. Chem. Phys. 1, 4889-4896 (1999) DOI: 10.1039/a906046d
14. T. Bredow, E. Aprà, M. Catti, G. Pacchioni,
Cluster and periodic ab initio calculations on K/TiO2(110), Surf. Sci. 418, 150-165 (1998) DOI: 10.1016/S0039-6028(98)00712-2
13. T. Bredow,
Embedded Cluster Study of Water Adsorption at Cr2O3(0001), Surf. Sci. 401, 82-95 (1998) DOI: 10.1016/S0039-6028(97)00913-8
12. K. Jug, T. Bredow,
SINDO1: Parametrization and Application, Encyclopedia of Computational Chemistry, Vol. 4, Eds. P. v. Ragué Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner, Wiley, New York 1998, 2599-2609
11. T. Bredow, G. Pacchioni,
Comparative periodic and cluster ab initio study on Cu2O(111)/CO, Surf. Sci. 373, 21-32 (1997) DOI: 10.1016/S0039-6028(96)01147-8
10. N. U. Zhanpeisov, T. Bredow, K. Jug,
Quantum Chemical SINDO1 Study of Vanadium Pentoxide, Catal. Lett. 39, 111-118 (1996) DOI: 10.1007/BF00813739
9. T. Bredow, G. Geudtner, K. Jug,
Embedding procedure for cluster calculations of ionic crystals, J. Chem. Phys. 105, 6395-6400 (1996) DOI: 10.1063/1.472492
8. T. Bredow and K. Jug,
Theoretical investigation of water adsorption at rutile and anatase surfaces, Surf. Sci. 327, 398-408 (1995) DOI: 10.1016/0039-6028(94)00851-5
7. T. Bredow and K. Jug,
SINDO1 Study of Photocatalytic Formation and Reactions of OH Radicals at Anatase Particles, J. Phys. Chem. 99, 285-291 (1995) DOI: 10.1021/j100001a044
6. M. Krack, T. Bredow, and K. Jug,
Doping of saturated silicon clusters, Chem. Phys. Lett. 237, 250-255 (1995) DOI: 10.1016/0009-2614(95)00321-T
5. K. Jug and T. Bredow,
SINDO1: A Semiempirical Program for Structure Calculations of Large Systems, in Methods and Techniques in Computational Chemistry, METECC 95, Ed. E. Clementi, G. Corongiu, STEF, Cagliari 1995, 89-139 DOI: 10.1021/j100001a044
4. T. Bredow and K. Jug,
Cluster simulation of bulk properties for stoichiometric and non-stoichiometric rutile, Chem. Phys. Lett. 223, 89-94 (1994) DOI: 10.1016/0009-2614(94)00408-0
3. K. Jug, G. Geudtner and T. Bredow,
Theoretical Investigations on Adsorption at Ion Crystal Surfaces, J. Mol. Catal. 82, 171-194 (1993) DOI: 10.1016/0304-5102(93)80031-O
2. R. F. Nalewajski, A. M. Köster, T. Bredow and K. Jug,
Charge Sensitivity Analysis of Oxide Catalysts: TiO2(110) and (100) Surface Model Clusters and H2O Adsorption, J. Mol. Catal. 82, 407-423 (1993) DOI: 10.1016/0304-5102(93)80044-U
1. K. Jug and T. Bredow,
SINDO1 Study of the Adiabatic Photochemical Rearrangement of Naphthalene Isomers, J. Phys. Chem. 95, 9242-9246 (1991) DOI: 10.1021/j100176a039
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