Works matching AU Bredow, Thomas
Results: 93
Direct Measurement of Size, Three-Dimensional Shape, and Specific Surface Area of Anatase Nanocrystals.
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- ChemPhysChem, 2007, v. 8, n. 6, p. 805, doi. 10.1002/cphc.200700084
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Adsorption of Functionalized Benzoic Acids on MgSO4⋅H2O (100).
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- ChemPhysChem, 2006, v. 7, n. 5, p. 1055, doi. 10.1002/cphc.200500486
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Two new quaternary copper bismuth sulfide halides: CuBi<sub>2</sub>S<sub>3</sub>Cl and CuBi<sub>2</sub>S<sub>3</sub>Br as candidates for copper ion conductivity.
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- Zeitschrift für Physikalische Chemie, 2022, v. 236, n. 6-8, p. 727, doi. 10.1515/zpch-2021-3120
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Synthesis and Doping Strategies to Improve the Photoelectrochemical Water Oxidation Activity of BiVO<sub>4</sub> Photoanodes.
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- Zeitschrift für Physikalische Chemie, 2020, v. 234, n. 4, p. 655, doi. 10.1515/zpch-2019-1476
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Photoelectrochemistry of Ferrites: Theoretical Predictions vs. Experimental Results.
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- Zeitschrift für Physikalische Chemie, 2020, v. 234, n. 4, p. 719, doi. 10.1515/zpch-2019-1449
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Diffusion Pathways and Activation Energies in Crystalline Lithium-Ion Conductors.
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- Zeitschrift für Physikalische Chemie, 2017, v. 231, n. 7/8, p. 1279, doi. 10.1515/zpch-2016-0918
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Density Functional Theory Evaluated for Structural and Electronic Properties of 1T-Li <sub>x</sub>TiS<sub>2</sub> and Lithium Ion Migration in 1T-Li<sub>0.94</sub>TiS<sub>2</sub>.
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- Zeitschrift für Physikalische Chemie, 2017, v. 231, n. 7/8, p. 1263, doi. 10.1515/zpch-2016-0919
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Solid-State NMR Spectroscopy Study of Cation Dynamics in Layered Na<sub>2</sub>Ti<sub>3</sub>O<sub>7</sub> and Li<sub>2</sub>Ti<sub>3</sub>O<sub>7</sub>.
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- Zeitschrift für Physikalische Chemie, 2017, v. 231, n. 7/8, p. 1243, doi. 10.1515/zpch-2016-0948
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Lattice Vibrations to Identify the Li/Na Ratio in Li<sub>x</sub>Na<sub>2-x</sub>Ti<sub>6</sub>O<sub>13</sub> (x = 0 . . . 2).
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- Zeitschrift für Physikalische Chemie, 2015, v. 229, n. 9, p. 1315, doi. 10.1515/zpch-2015-0585
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The High-Temperature Transformation from 1T- to 3R-Li<sub>x</sub>TiS<sub>2</sub> (x = 0.7, 0.9) as Observed in situ with Neutron Powder Diffraction.
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- Zeitschrift für Physikalische Chemie, 2015, v. 229, n. 9, p. 1275, doi. 10.1515/zpch-2014-0659
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Qualitative assessment of ultra-fast non-Grotthuss proton dynamics in S excited state of liquid HO from ab initio time-dependent density functional theory.
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- European Physical Journal B: Condensed Matter, 2017, v. 90, n. 11, p. 1, doi. 10.1140/epjb/e2017-80329-7
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Surfaces of VO<sub>2</sub>‐Polymorphs: Structure, Stability and the Effect of Doping.
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- ChemPhysChem, 2021, v. 22, n. 10, p. 1018, doi. 10.1002/cphc.202000969
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GW‐BSE Calculations of Electronic Band Gap and Optical Spectrum of ZnFe<sub>2</sub>O<sub>4</sub>: Effect of Cation Distribution and Spin Configuration.
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- ChemPhysChem, 2020, v. 21, n. 6, p. 546, doi. 10.1002/cphc.201901088
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Large-Scale Quantum Many-Body Perturbation on Spin and Charge Separation in the Excited States of the Synthesized Donor-Acceptor Hybrid PBI-Macrocycle Complex.
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- ChemPhysChem, 2017, v. 18, n. 6, p. 579, doi. 10.1002/cphc.201601244
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On the DFT Ground State of Crystalline Bromine and Iodine.
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- ChemPhysChem, 2015, v. 16, n. 4, p. 728, doi. 10.1002/cphc.201402890
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Inside Back Cover: On the DFT Ground State of Crystalline Bromine and Iodine (ChemPhysChem 4/2015).
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- ChemPhysChem, 2015, v. 16, n. 4, p. 887, doi. 10.1002/cphc.201590021
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System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3414, doi. 10.1002/cphc.201100521
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Electronic Properties of Vanadium-Doped TiO<sub>2</sub>.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3467, doi. 10.1002/cphc.201100557
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NO adsorption on the stoichiometric and reduced SnO<sub>2</sub>(110) surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 52, doi. 10.1007/s00214-005-0643-2
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Karl Jug's 65th birthday.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 2, doi. 10.1007/s00214-005-0637-0
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Theory and range of modern semiempirical molecular orbital methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 1, p. 1, doi. 10.1007/s00214-004-0610-3
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Effect of Doping on Rutile TiO<sub>2</sub> Surface Stability and Crystal Shapes.
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- ChemistryOpen, 2022, v. 11, n. 6, p. 1, doi. 10.1002/open.202200077
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The treatment of the spin coupling in bonding of NO to the Ni-doped MgO (100) surface.
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- Molecular Physics, 2003, v. 101, n. 1/2, p. 241, doi. 10.1080/0026897021000026863
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γ-TaON: A Metastable Polymorph of Tantalum Oxynitride.
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- Angewandte Chemie International Edition, 2007, v. 46, n. 16, p. 2931, doi. 10.1002/anie.200604351
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Ceramic hydration with expansion. The structure and reaction of water layers on magnesium oxide. A cyclic cluster study.
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- Materials Science (0137-1339), 2005, v. 23, n. 2, p. 501
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Exploiting Phase Transitions in Catalysis: Adsorption of CO on doped VO<sub>2</sub>‐Polymorphs.
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- ChemPhysChem, 2022, v. 23, n. 20, p. 1, doi. 10.1002/cphc.202200131
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A density-functional theory approach to the existence and stability of molybdenum and tungsten sesquioxide polymorphs.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2017, v. 232, n. 1-3, p. 69, doi. 10.1515/zkri-2016-1960
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Synthesis and characterization of metastable transition metal oxides and oxide nitrides.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2017, v. 232, n. 1-3, p. 3, doi. 10.1515/zkri-2016-1961
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Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2013, v. 228, n. 12, p. 629, doi. 10.1524/zkri.2013.1686
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Extended benchmark set for lattice parameters of inorganic solids.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2702, doi. 10.1002/jcc.27479
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BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence quality of the lanthanides La‐Lu for solid‐state calculations.
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- Journal of Computational Chemistry, 2023, v. 44, n. 15, p. 1418, doi. 10.1002/jcc.27097
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BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations.
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- Journal of Computational Chemistry, 2022, v. 43, n. 12, p. 839, doi. 10.1002/jcc.26839
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BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations.
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- Journal of Computational Chemistry, 2021, v. 42, n. 15, p. 1064, doi. 10.1002/jcc.26521
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Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties.
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- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 258, doi. 10.1002/jcc.26096
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BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations.
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- Journal of Computational Chemistry, 2019, v. 40, n. 27, p. 2364, doi. 10.1002/jcc.26013
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Consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations.
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- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1285, doi. 10.1002/jcc.25195
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BonnMag: Computer program for ligand-field analysis of f <sup>n</sup> systems within the angular overlap model.
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- Journal of Computational Chemistry, 2018, v. 39, n. 3, p. 176, doi. 10.1002/jcc.25096
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First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al<sub>2</sub>O<sub>3</sub>.
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- Physica Status Solidi (B), 2004, v. 241, n. 5, p. 1032, doi. 10.1002/pssb.200301961
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Double-Cube-Shaped Mixed Chalcogen/Pentele Clusters from GaCl<sub>3</sub> Melts.
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- European Journal of Inorganic Chemistry, 2014, v. 2014, n. 19, p. 3043, doi. 10.1002/ejic.201402230
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The Reactions of Thianthrene and Selenanthrene with AlCl<sub>3</sub>: Coordination Complexes, Radical Ions, and Investigations on the Unique Triple-Decker Molecule (Thianthrene)<sub>3</sub><sup>2+</sup>.
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- European Journal of Inorganic Chemistry, 2012, v. 2012, n. 22, p. 3625, doi. 10.1002/ejic.201200067
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Highly Oxidized Semiconducting Coordination Polymers - Coupled Oxidation and Coordination of Guanidine Electron Donors.
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- European Journal of Inorganic Chemistry, 2012, v. 2012, n. 20, p. 3156, doi. 10.1002/ejic.201101325
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Interpretation of sulphur 2p XPS spectra in sulfide minerals by means of ab initio calculations.
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- Surface & Interface Analysis: SIA, 2000, v. 29, n. 2, p. 145, doi. 10.1002/(SICI)1096-9918(200002)29:2<145::AID-SIA727>3.0.CO;2-N
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TaON surface energetics and optical spectra.
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- Physica Status Solidi - Rapid Research Letters, 2014, v. 8, n. 6, p. 587, doi. 10.1002/pssr.201409077
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Coordination Networks from [Te<sub>4</sub>]<sup>2+</sup> Clusters and Polynitriles.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2024, v. 650, n. 21, p. 1, doi. 10.1002/zaac.202400112
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The 1D‐Polymeric (Te<sub>7</sub><sup>2+</sup>)<sub>n</sub> in (Te<sub>7</sub>)[MF<sub>6</sub>]<sub>2</sub> (M=As, Sb, Nb, Ta) by Solvothermal, Microwave Assisted, and Electrochemical Synthesis.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2023, v. 649, n. 18, p. 1, doi. 10.1002/zaac.202300142
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Mechanochemical synthesis and crystal structure evaluation of Na<sub>2</sub>ZnSnS<sub>4</sub>.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2022, v. 648, n. 23, p. 1, doi. 10.1002/zaac.202200216
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β‐[SbI<sub>2</sub>][AlI<sub>4</sub>] – A Second Polymorph of Diiodidoantimony‐Tetraiodido Aluminate with a Polymeric Structure.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2018, v. 644, n. 22, p. 1503, doi. 10.1002/zaac.201800221
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Effect of Surface Energetics on Phase Stability of CaMnO<sub>3</sub>.
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- Physica Status Solidi (B), 2023, v. 260, n. 9, p. 1, doi. 10.1002/pssb.202300031
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Defect Formation Thermodynamics of (A,A′)(B,B′)O3 (A = Mg,Ca,Sr and B = Ti,Mn,Cr,Fe,Mo) Perovskites.
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- Physica Status Solidi (B), 2023, v. 260, n. 6, p. 1, doi. 10.1002/pssb.202300048
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Oxygen Defect Formation Thermodynamics of CaMnO<sub>3</sub>: A Closer Look.
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- Physica Status Solidi (B), 2023, v. 260, n. 1, p. 1, doi. 10.1002/pssb.202200427
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