| 287. |
E. M. Heppke, T. Bredow, M. Lerch,
Mechanochemical synthesis and crystal structure evaluation of Na2ZnSnS4, Z. Allg. Anorg. Chem. 2022, 648, e202200216. DOI: 10.1002/zaac.202200216
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| 286. |
C.H. Rüscher, L. Schomborg, T. Bredow,
Experiments on the thermal activation of hydrogen release of NaBH4-sodalites characterized by IR- and MAS-NMR spectroscopy, Int. J. Hydrogen Energy 2022, 47, 36175–36189. DOI: 10.1016/j.ijhydene.2022.05.302
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| 285. |
B. Stahl, T. Bredow,
Exploiting Phase Transitions in Catalysis: Adsorption of CO on doped VO2-Polymorphs, ChemPhysChem 2022, 23, e202200131. DOI: 10.1002/cphc.202200131
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| 284. |
M. Häfner, T. Bredow,
Hydrogenation of CO and CO2 Catalyzed by Alkali Halide F Centers, J. Phys. Chem. C 2022, 126, 9713–9723. DOI: 10.1021/acs.jpcc.2c02067
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| 283. |
S. L. Kunz, T. Bredow,
On the stability of MOPO4 structure types with M: V, Mo, Nb, W, Ta, Sb, J. Solid State Chem. 2022, 312, 123221. DOI: 10.1016/j.jssc.2022.123221
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| 282. |
B. Grimm, T. Bredow,
Partial substitution of the Mn atoms in CaMnO3 by first row transition metal atoms: effect on oxygen vacancy formation, Z. Naturforsch. B 2022, 77, 405–410. DOI: 10.1515/znb-2022-0025
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| 281. |
K. C. L. Bauerfeind, T. Bredow,
Effect of cation configuration and solvation on the band positions of zinc ferrite (100), Photochem. Photobiol. Sci. 2022, 21, 1091–1100. DOI: 10.1007/s43630-022-00201-7
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| 280. |
I. Remy-Speckmann, T. Bredow, M. Lerch,
Two new quaternary copper bismuth sulfide halides with disordered copper positions: CuBi2S3Cl and CuBi2S3Br as candidates for copper ion conductivity, Z. Phys. Chem. 2022, 236, 727–740. DOI: 10.1515/zpch-2021-3120
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| 279. |
A. Gomer, T. Bredow,
Effect of Doping on Rutile TiO2 Surface Stability and Crystal Shapes, ChemistryOpen 2022, 11, e20220007. DOI: 10.1002/open.202200077
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| 278. |
B. Grimm, M. Nitzsche, T. Bredow,
Energetic order of Nb2O5 and Ta2O5 polymorphs, , Phys. Status Solidi B 2022, 2200052. DOI: 10.1002/pssb.202200052
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| 277. |
S. Jütten, T. Bredow,
First-Principles Investigation of Electronic Properties and Phase Transition of Ti3O5, J. Phys. Chem. C 2022, 126, 7809–7817. DOI: 10.1021/acs.jpcc.2c00572
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| 276. |
L. M. Ombaka, J. D. McGettrick, E. O. Oseghe, O. Al-Madanat, F. Rieck, T. A. M. Msagati, M. L. Davies, T. Bredow, D. W. Bahnemann,
Photocatalytic H2 production and degradation of aqueous 2-chlorophenol over B/N-graphene-coated Cu0/TiO2: A DFT, experimental and mechanistic investigation, J. Environ. Management 2022, 311, 114822. DOI: 10.1016/j.jenvman.2022.114822
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| 275. |
Z. Assi, A. G. Schneider, A. C. Ulpe, T. Bredow, C. H. Rüscher,
The Rigidity of the (BH4)-Anion Dispersed in Halides AX, A = Na, K; X = Cl, Br, I, and in MBH4 with M = Na, K, Rb, Cs, Crystals 2022, 12, 510. DOI: 10.3390/cryst12040510
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| 274. |
J. Laun, T. Bredow,
BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculations, J. Comput. Chem. 2022, 43, 839–846. DOI: 10.1002/jcc.26839
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| 273. |
K. C. L. Bauerfeind, J. Laun, M. Frisch, R. Kraehnert, T. Bredow,
Metal Substitution in Rutile TiO2: Segregation Energy and Conductivity, J. Electron. Mater. 2022, 51, 609–620. DOI: 10.1007/s11664-021-09318-4
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| 272. |
A. Eichhoefer, S. Indris, B. Schwarz, T. Bredow,
Paramagnetic 7Li NMR Shifts and Magnetic Properties of Divalent Transition Metal Silylamide Ate Complexes [LiM{N(SiMe3)2}3] (M2+ = Mn, Fe, Co), Inorg. Chem. 2022, 61, 554–567. DOI: 10.1021/acs.inorgchem.1c03237
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| 271. |
S. L. Kunz, S. C. Roy, T. Bredow, U. Schwarz, R. Glaum,
Kinetically Controlled Reduction of β-Vanadyl(V) Orthophosphate: Synthesis and Characterization of New Metastable Polymorphs of Vanadium(III) Phosphate, Inorg. Chem., 2022, 61, 507–519. DOI: 10.1021/acs.inorgchem.1c03070
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| 270. |
E. M. Heppke, S. Mahadevan, T. Bredow, M. Lerch,
Crystal structure of mechanochemically prepared Ag2FeGeS4, Z. Naturforsch. B, 2021, 76, 607–614. DOI: 10.1515/znb-2021-0094
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| 269. |
M. Curti, C. B. Mendive, T. Bredow, D. W. Bahnemann,
Importance of Surfaces and Many-Body Absorption Spectra for C-Doped TiO2 Photocatalysts, J. Phys. Chem. C, 2021, 125, 24263–24272. DOI: 10.1021/acs.jpcc.1c08416
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| 268. |
M. Häfner, T. Bredow,
Nitrogen Activation on Defective Potassium Chloride and Sodium Chloride, J. Phys. Chem. C, 2021, 125, 23764–23772. DOI: 10.1021/acs.jpcc.1c07467
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| 267. |
M. Frisch, M.-Y. Ye, M. H. Raza, A. Arinchtein, D. Bernsmeier, A. Gomer, T. Bredow, N. Pinna, R. Kraehnert,
Mesoporous WCx Films with NiO-Protected Surface: Highly Active Electrocatalysts for the Alkaline Oxygen Evolution Reaction, ChemSusChem, 2021, 14, 1–11. DOI: 10.1002/cssc.202101243
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| 266. |
C. Marquardt, A. Paulheim, M. Hochheim, T. Bredow, M. Sokolowski,
Homogeneous and inhomogeneous line shape of the electronic excitation of a single molecule on a surface, Phys. Rev. B, 2021, 104, 045415. DOI: 10.1103/PhysRevB.104.045415
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| 265. |
M. Häfner, T. Bredow,
Mobility of F Centers in Alkali Halides, J. Phys. Chem. C, 2021, 125, 9085-9095. DOI: 10.1021/acs.jpcc.1c00602
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| 264. |
B. Stahl, T. Bredow,
Surfaces of VO2-Polymorphs: Structure, Stability and the Effect of Doping, ChemPhysChem, 2021, 22, 1018-1026. DOI: 10.1002/cphc.202000969
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| 263. |
J. Laun, T. Bredow,
BSSE-corrected consistent Gaussian basis bets of triple-zeta valence with polarization quality of the sixth period for solid-state calculations, J. Comput. Chem., 2021, 42, 1064–1072. DOI: 10.1002/jcc.26521
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| 262. |
M. Frisch, J. Laun, J. Marquardt, A. Arinchtein, K.C.L. Bauerfeind, M. Bernicke, T. Bredow, R. Kraehnert,
Bridging experiment and theory: enhancing the electrical conductivities of soft-templated niobium-doped mesoporous titania films, Phys. Chem. Chem. Phys., 2021, 23, 3219–3224. DOI: 10.1039/D0CP06544G
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| 261. |
E. M. Heppke, S. Klenner, O. Janka, R. Pöttgen, T. Bredow, M. Lerch,
Cu2ZnSbS4: A Thioantimonate(V) with Remarkably Strong Covalent Sb-S Bonding, Inorg. Chem., 2021, 60, 2730–2739. DOI: 10.1021/acs.inorgchem.0c03601
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| 260. |
K.C.L. Bauerfeind, R. Ross, T. Bredow,
Theoretical study of polar spinel surfaces: Effect of termination and cation inversion on structure and stability, J. Phys. Chem. C, 2020, 124, 28520–28530. DOI: 10.1021/acs.jpcc.0c08297
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| 259. |
I. Remy-Speckmann, T. Bredow, M. Lerch,
FeBiS2Cl – A new iron-containing member of the MPnQ2X family, Z. Naturforsch. B, 2020, 75, 921–925. DOI: 10.1515/znb-2020-0111
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| 258. |
M. Häfner, T. Bredow,
F and M centers in alkali halide surfaces: A theoretical study applying self-consistent dielectric-dependent hybrid density functional theory, Phys. Rev. B, 2020, 102, 184108. DOI: 10.1103/PhysRevB.102.184108
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| 257. |
J. Heese-Gärtlein, D.M. Morales, T. Bredow, W. Schuhmann, M. Behrens,
Factors Governing the Activity of α-MnO2 Catalysts in the Oxygen Evolution Reaction: Conductivity vs. Exposed Surface Area of Cryptomelane, Chem. Eur. J., 2020, 26, 12256–12267. DOI: 10.1002/chem.201905090
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| 256. |
M. Häfner, M. Hochheim, T. Bredow,
Chemistry with F Centers: Reduction of Organic Molecules on the Defective Potassium Chloride(100) Surface, J. Phys. Chem. C, 2020, 124, 12606-12616. DOI: 10.1021/acs.jpcc.0c03511
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| 255. |
A. C. Ulpe, K. C. L. Bauerfeind, L. I. Granone, A. Arimi, L. Megatif, R. Dillert, S. Warfsmann, D. H. Taffa, M. Wark, D. W. Bahnemann, T. Bredow,
Photoelectrochemistry of Ferrites: Theoretical Predictions vs. Experimental Results, Z. Phys. Chem., 2020, 234, 719–776. DOI: 10.1515/zpch-2019-1449
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| 254. |
M. Rohloff, B. Anke, D. Wiedemann, A. C. Ulpe, O. Kasian, S. Zhang, C. Scheu, T. Bredow, M. Lerch, A. Fischer,
Synthesis and Doping Strategies to Improve the Photoelectrochemical Water Oxidation Activity of BiVO4 Photoanodes, Z. Phys. Chem., 2020, 234, 655–682. DOI: 10.1515/zpch-2019-1476
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| 253. |
A. C. Ulpe, T. Bredow,
GW-BSE Calculations of Fundamental Band Gap and Optical Spectrum of ZnFe2O4: Effect of Cation Distribution and Spin Configuration, ChemPhysChem, 2020, 21, 546–551. DOI: 10.1002/cphc.201901088
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| 252. |
B. Stahl, T. Bredow,
Critical Assessment of the DFT+U Approach for Prediction of Vanadium Dioxide Properties, J. Comput. Chem., 2020, 41, 258-265. DOI: 10.1002/jcc.26096
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| 251. |
D. Vilela Oliveira, J. Laun, M. F. Peintinger, T. Bredow,
BSSE-Correction Scheme for Consistent Gaussian Basis Sets of Double- and Triple-Zeta Valence with Polarization Quality for Solid-State Calculations, J. Comput. Chem., 2019, 40, 2364–2376. DOI: 10.1002/jcc.26013
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| 250. |
M. Curti, M.M. Murshed, T. Bredow, D.W. Bahnemann, T.M. Gesing, C.B. Mendive,
Elastic, phononic, magnetic and electronic properties of quasi-one-dimensional PbFeBO4, J. Mater. Sci., 2019, 54, 13579–13593. DOI: 10.1007/s10853-019-03866-1
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| 249. |
M. Curti, C. B. Mendive, T. Bredow, M. M. Murshed, T. M. Gesing,
Structural, vibrational and electronic properties of SnMBO4 (M=Al, Ga): a predictive hybrid DFT study, J. Phys.: Condens. Matter, 2019, 31, 345701. DOI: 10.1088/1361-648X/ab20a1
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| 248. |
A.C. Ulpe, K.C.L. Bauerfeind, T. Bredow,
Influence of Spin State and Cation Distribution on Stability and Electronic Properties of Ternary Transition Metal Oxides, ACS Omega, 2019, 4, 4138–4146. DOI: 10.1021/acsomega.8b03254
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| 247. |
S. Thinius, T. Bredow,
Spectroscopic Properties of Chalcopyrite Nanoparticles, J. Phys. Chem. C, 2019, 123, 3216–3225. DOI: 10.1021/acs.jpcc.8b11875
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| 246. |
J. A. Willms, J. Vidic, J. Barthelmes, V. Steinmetz, T. Bredow, P. Maître, M. Engeser,
Probing the gas phase structure of charge-tagged intermediates of a proline catalyzed aldol reaction - Vibrational spectroscopy distinguishes oxazolidinone from enamine species, , Phys. Chem. Chem. Phys., 2019, 21, 2578–2586. DOI: 10.1039/C8CP04905J
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| 245. |
M. Hochheim, T. Bredow,
Adsorption of PTCDA on NaCl surfaces with color centers: Formation of radical ions, J. Phys. Chem. C, 2018, 122, 29426–29434. DOI: 10.1021/acs.jpcc.8b10840
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| 244. |
L. I. Granone, A. C. Ulpe, L. Robben, S. Klimke, M. Jahns, R. Dillert, F. Renz, T. M. Gesing, T. Bredow, D. W. Bahnemann,
Effect of the degree of inversion on optical properties of spinel ZnFe2O4, Phys. Chem. Chem. Phys., 2018, 20, 28267–28278. DOI: 10.1039/C8CP05061A
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| 243. |
M. Weiss, T. Bredow, R. Marschall,
The Influence of Tin(II) Incorporation on Visible Light Absorption and Photocatalytic Activity in Defect-Pyrochlores, Chem. Eur. J., 2018, 24, 1-10. DOI: 10.1002/chem.201803276
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| 242. |
A. Eich, T. Bredow, J. Beck,
β-[SbI2][AlI4] - A Second Polymorph of Diiodidoantimony-Tetraiodido Aluminate with a Polymeric Structure, Z. Anorg. Allg. Chem., 2018, 644, 1503–1507. DOI: 10.1002/zaac.201800221
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| 241. |
V. Ziaei, T. Bredow,
Screening mixing GW/Bethe-Salpeter approach for triplet states of organic molecules, J. Phys.: Condens. Matter, 2018, 30, 395501. DOI: 10.1088/1361-648X/aadb75
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| 240. |
M. Hochheim, T. Bredow,
Band-edge levels of the NaCl(100) surface: Self-consistent hybrid density functional theory compared to many-body perturbation theory, Phys. Rev. B, 2018, 97, 235447. DOI: 10.1103/PhysRevB.97.235447
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| 239. |
S. Permien, T. Neumann, S. Indris, G. Neubüer, L. Kienle, A. Fiedler, A.-L. Hansen, D. Gianolio, T. Bredow, W. Bensch,
Transition metal cations on the move: simultaneous operando X-ray absorption spectroscopy and X-ray diffraction investigations during Li uptake and release of a NiFe2O4/CNT composite,Phys. Chem. Chem. Phys. , 2018,20, 19129-19141. DOI: 10.1039/C8CP02919A
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| 238. |
J. Laun, D.Vilela Oliveira, T. Bredow,
Consistent Gaussian Basis Sets of Double- and Triple-Zeta Valence with Polarization Quality of the fifth Period for Solid-State Calculations, J. Comput. Chem., 2018, 39, 1285-1290. DOI: 10.1002/jcc.25195
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| 237. |
V. Ziaei, T. Bredow,
Probing ionization potential, electron affinity and self-energy effect on the spectral shape and exciton binding energy of quantum liquid water with self-consistent many-body perturbation theory and Bethe-Salpeter equation, J. Phys.: Condens. Matter, 2018, 30, 215502. DOI: 10.1088/1361-648X/aabefa
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| 236. |
A. G. Schneider, L. Schomborg, C. H. Rücher, T. Bredow,
Identification of Intermediates during the Hydration of Na8[AlSiO4]6(BH4)2: A Combined Theoretical and Experimental Approach, J. Phys. Chem. A, 2018, 122, 3293-3300. DOI: 10.1021/acs.jpca.8b00898
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| 235. |
B. Stahl, T. Bredow,
Systematic variation of Fock-exchange in hybrid functionals: Effect on the structural, electronic and energetic properties of VO2,Chem. Phys. Lett. , 2018, 695, 28-33. DOI: 10.1016/j.cplett.2018.01.048
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| 234. |
A.C. Ulpe, B. Anke, S. Berendts, M. Lerch, T. Bredow,
O/F-substitution in BiVO4: Defect structures, phase stability and optical properties, Solid State Sci., 2018, 75, 39-44. DOI: 10.1016/j.solidstatesciences.2017.11.007
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| 233. |
A. Bronova, T. Bredow, R. Glaum, M. J. Riley, W. Urland,
BonnMag - Computer Program for Ligand-Field Analysis of fn Systems within the Angular Overlap Model, J. Comput. Chem., 2018, 39, 176-186. DOI: 10.1002/jcc.25096
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| 232. |
M. A. Matin, M. M. Islam, T. Bredow, M. A. Aziz,
The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study, Advances in Chemical Engineering and Science, 2017, 137-153. DOI: 10.4236/aces.2017.72011
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| 231. |
M. M. Islam, J. Uhlendorf, E. Witt, H. Schmidt, P. Heitjans, T. Bredow,
Lithium Diffusion Mechanisms in β-LiMO2 (M=Al, Ga): A Combined Experimental and Theoretical Study, J. Phys. Chem. C, 2017, 121, 27788-27796. DOI: 10.1021/acs.jpcc.7b06460
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| 230. |
V. Ziaei, T. Bredow,
Two-photon absorption spectrum of liquid water and the effect of nondiagonal self-energy elements in the self-consistent GW approach on the band gap,Phys. Rev. B , 2017, 96, 245109. DOI: 10.1103/PhysRevB.96.245109
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| 229. |
V. Ziaei, T. Bredow,
Qualitative assessment of ultra-fast non-Grotthuss proton dynamics in S1 excited state of liquid H2O from ab-initio time-dependent density functional theory, Eur. Phys. J. B, 2017, 90, 224. DOI: 10.1140/epjb/e2017-80329-7
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| 228. |
S. Thinius, M.M. Islam, T. Bredow,
The structure of reconstructed chalcopyrite surfaces,Surf. Sci., 2018, 669, 1-9. DOI: 10.1016/j.susc.2017.11.003
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| 227. |
V. Ziaei, T. Bredow,
Simple many-body based screening mixing ansatz for improvement of GW/Bethe-Salpeter equation excitation energies of molecular systems, Phys. Rev. B, 2017, 96, 195115. DOI: 10.1103/PhysRevB.96.195115
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| 226. |
T. R. Esch, T. Bredow,
Band positions of rutile surfaces and the possibility of water splitting,Surf. Sci., 2017, 665, 20-27. DOI: 10.1016/j.susc.2017.08.006
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| 225. |
D. Wiedemann, M. M. Islam, T. Bredow, M. Lerch,
Diffusion Pathways and Activation Energies in Crystalline Lithium-Ion Conductors, Z. Phys. Chem., 2017, 231, 1279-1302. DOI: 10.1515/zpch-2016-0918
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| 224. |
V. Werth, K. Volgmann, M. M. Islam, P. Heitjans, T. Bredow,
Density Functional Theory Evaluated for Structural and Electronic Properties of 1T-LixTiS2 and Lithium Ion Migration in 1T-Li0.94TiS2, Z. Phys. Chem., 2017, 231, 1263-1278. DOI: 10.1515/zpch-2016-0919
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| 223. |
K. Volgmann, V. Werth, S. Nakhal, M. Lerch, T. Bredow, P. Heitjans,
Solid-State NMR Spectroscopy Study of Cation Dynamics in Layered Na2Ti3O7 and Li2Ti3O7, Z. Phys. Chem., 2017, 231, 1243-1262. DOI: 10.1515/zpch-2016-0948
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| 222. |
V. Ziaei, T. Bredow,
Dynamical electron-phonon coupling, GW self-consistency, and vertex effect on the electronic band gap of ice and liquid water, Phys. Rev. B, 2017, 95, 235105. DOI: 10.1103/PhysRevB.95.235105
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 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
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| 163. |
M.F. Peintinger, D.Vilela 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
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| 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
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| 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
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| 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
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| 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
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| 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 |
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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 |
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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 |
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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
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| 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 |
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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 |
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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 |
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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 |
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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 |
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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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