Works by Bredow, Thomas

Results: 94

A density-functional theory approach to the existence and stability of molybdenum and tungsten sesquioxide polymorphs.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2017, v. 232, n. 1-3, p. 69, doi. 10.1515/zkri-2016-1960

By:

Becker, Nils;
Dronskowski, Richard;
Reimann, Christoph;
Bredow, Thomas;
Weber, Dominik;
Lüdtke, Tobias;
Lerch, Martin

Publication type:

Article

Synthesis and characterization of metastable transition metal oxides and oxide nitrides.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2017, v. 232, n. 1-3, p. 3, doi. 10.1515/zkri-2016-1961

By:

Lüdtke, Tobias;
Weber, Dominik;
Schmidt, Alexander;
Müller, Alexander;
Ressler, Thorsten;
Lerch, Martin;
Reimann, Christoph;
Bredow, Thomas;
Becker, Nils;
Dronskowski, Richard

Publication type:

Article

Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2013, v. 228, n. 12, p. 629, doi. 10.1524/zkri.2013.1686

By:

Curti, Mariano;
Gesing, Thorsten M.;
Murshed, M. Mangir;
Bredow, Thomas;
Mendive, Cecilia B.

Publication type:

Article

Improving the OER Activity of Titania Via Doping and Adlayers.

Published in:

ChemistryOpen, 2025, v. 14, n. 4, p. 1, doi. 10.1002/open.202400085

By:

Gomer, Anna;
Bredow, Thomas

Publication type:

Article

Effect of Doping on Rutile TiO2 Surface Stability and Crystal Shapes.

Published in:

ChemistryOpen, 2022, v. 11, n. 6, p. 1, doi. 10.1002/open.202200077

By:

Gomer, Anna;
Bredow, Thomas

Publication type:

Article

Qualitative assessment of ultra-fast non-Grotthuss proton dynamics in S excited state of liquid HO from ab initio time-dependent density functional theory.

Published in:

European Physical Journal B: Condensed Matter, 2017, v. 90, n. 11, p. 1, doi. 10.1140/epjb/e2017-80329-7

By:

Ziaei, Vafa;
Bredow, Thomas

Publication type:

Article

The Reactions of Thianthrene and Selenanthrene with AlCl3: Coordination Complexes, Radical Ions, and Investigations on the Unique Triple-Decker Molecule (Thianthrene)32+.

Published in:

European Journal of Inorganic Chemistry, 2012, v. 2012, n. 22, p. 3625, doi. 10.1002/ejic.201200067

By:

Tjahjanto, Rachmat Triandi;
Peintinger, Michael F.;
Bredow, Thomas;
Beck, Johannes

Publication type:

Article

Highly Oxidized Semiconducting Coordination Polymers - Coupled Oxidation and Coordination of Guanidine Electron Donors.

Published in:

European Journal of Inorganic Chemistry, 2012, v. 2012, n. 20, p. 3156, doi. 10.1002/ejic.201101325

By:

Trumm, Christine;
Stang, Simone;
Eberle, Benjamin;
Kaifer, Elisabeth;
Wagner, Norbert;
Beck, Johannes;
Bredow, Thomas;
Meyerbröker, Nikolaus;
Zharnikov, Michael;
Hübner, Olaf;
Himmel, Hans-Jörg

Publication type:

Article

Metal Substitution in Rutile TiO2: Segregation Energy and Conductivity.

Published in:

Journal of Electronic Materials, 2022, v. 51, n. 2, p. 609, doi. 10.1007/s11664-021-09318-4

By:

Bauerfeind, Katharina C. L.;
Laun, Joachim;
Frisch, Marvin;
Kraehnert, Ralph;
Bredow, Thomas

Publication type:

Article

The Rigidity of the (BH 4)-Anion Dispersed in Halides AX, A = Na, K; X = Cl, Br, I, and in MBH 4 with M = Na, K, Rb, Cs.

Published in:

Crystals (2073-4352), 2022, v. 12, n. 4, p. 510, doi. 10.3390/cryst12040510

By:

Assi, Zeina;
Schneider, Alexander Gareth;
Ulpe, Anna Christina;
Bredow, Thomas;
Rüscher, Claus Henning

Publication type:

Article

The treatment of the spin coupling in bonding of NO to the Ni-doped MgO (100) surface.

Published in:

Molecular Physics, 2003, v. 101, n. 1/2, p. 241, doi. 10.1080/0026897021000026863

By:

Dominguez-Ariza, David;
Illas, Francesc;
Bredow, Thomas;
Di Valentin, Cristiana;
Pacchioni, Gianfranco

Publication type:

Article

Extended benchmark set for lattice parameters of inorganic solids.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2702, doi. 10.1002/jcc.27479

By:

Lima, Elodie Fernandes;
Bredow, Thomas

Publication type:

Article

Large-Scale Quantum Many-Body Perturbation on Spin and Charge Separation in the Excited States of the Synthesized Donor-Acceptor Hybrid PBI-Macrocycle Complex.

Published in:

ChemPhysChem, 2017, v. 18, n. 6, p. 579, doi. 10.1002/cphc.201601244

By:

Ziaei, Vafa;
Bredow, Thomas

Publication type:

Article

On the DFT Ground State of Crystalline Bromine and Iodine.

Published in:

ChemPhysChem, 2015, v. 16, n. 4, p. 728, doi. 10.1002/cphc.201402890

By:

George, Janine;
Reimann, Christoph;
Deringer, Volker L.;
Bredow, Thomas;
Dronskowski, Richard

Publication type:

Article

Inside Back Cover: On the DFT Ground State of Crystalline Bromine and Iodine (ChemPhysChem 4/2015).

Published in:

ChemPhysChem, 2015, v. 16, n. 4, p. 887, doi. 10.1002/cphc.201590021

By:

George, Janine;
Reimann, Christoph;
Deringer, Volker L.;
Bredow, Thomas;
Dronskowski, Richard

Publication type:

Article

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3414, doi. 10.1002/cphc.201100521

By:

Ehrlich, Stephan;
Moellmann, Jonas;
Reckien, Werner;
Bredow, Thomas;
Grimme, Stefan

Publication type:

Article

Electronic Properties of Vanadium-Doped TiO2.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3467, doi. 10.1002/cphc.201100557

By:

Islam, Mazharul M.;
Bredow, Thomas;
Gerson, Andrea

Publication type:

Article

Direct Measurement of Size, Three-Dimensional Shape, and Specific Surface Area of Anatase Nanocrystals.

Published in:

ChemPhysChem, 2007, v. 8, n. 6, p. 805, doi. 10.1002/cphc.200700084

By:

Feldhoff, Armin;
Mendive, Cecilia;
Bredow, Thomas;
Bahnemann, Detlef

Publication type:

Article

Adsorption of Functionalized Benzoic Acids on MgSO4⋅H2O (100).

Published in:

ChemPhysChem, 2006, v. 7, n. 5, p. 1055, doi. 10.1002/cphc.200500486

By:

Volodymyr Maslyuk;
Christoph Tegenkamp;
Herbert Pfnür;
Thomas Bredow

Publication type:

Article

Mechanochemical synthesis and structural characterization of the I2-II-IV-VI4 quaternary chalcogenide Ag2CdGeSe4.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2024, v. 79, n. 5/6, p. 319, doi. 10.1515/znb-2023-0113

By:

Profita, Kevin D.;
Bredow, Thomas;
Heppke, Eva M.

Publication type:

Article

Mechanochemical synthesis and structural evaluation of a metastable polymorph of Ti3Sn.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2023, v. 78, n. 3/4, p. 209, doi. 10.1515/znb-2023-0309

By:

Heppke, Eva M.;
Koldemir, Aylin;
Pöttgen, Rainer;
Bredow, Thomas;
Lerch, Martin

Publication type:

Article

Addendum to: FeBiS2Cl – a new iron-containing member of the MPnQ2X family.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2022, v. 77, n. 7/8, p. 587, doi. 10.1515/znb-2022-0058

By:

Remy-Speckmann, Ina;
Bredow, Thomas;
Lerch, Martin

Publication type:

Article

Partial substitution of the Mn atoms in CaMnO3 by first row transition metal atoms: effect on oxygen vacancy formation.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2022, v. 77, n. 6, p. 405, doi. 10.1515/znb-2022-0025

By:

Grimm, Benjamin;
Bredow, Thomas

Publication type:

Article

Crystal structure of mechanochemically prepared Ag2FeGeS4.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2021, v. 76, n. 10-12, p. 607, doi. 10.1515/znb-2021-0094

By:

Heppke, Eva M.;
Mahadevan, Shamini;
Bredow, Thomas;
Lerch, Martin

Publication type:

Article

FeBiS2Cl – A new iron-containing member of the MPnQ2X family.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2020, v. 75, n. 11, p. 921, doi. 10.1515/znb-2020-0111

By:

Remy-Speckmann, Ina;
Bredow, Thomas;
Lerch, Martin

Publication type:

Article

TaON surface energetics and optical spectra.

Published in:

Physica Status Solidi - Rapid Research Letters, 2014, v. 8, n. 6, p. 587, doi. 10.1002/pssr.201409077

By:

Esch, Tobit R.;
Vidic, Jandro;
Bredow, Thomas

Publication type:

Article

Double-Cube-Shaped Mixed Chalcogen/Pentele Clusters from GaCl3 Melts.

Published in:

European Journal of Inorganic Chemistry, 2014, v. 2014, n. 19, p. 3043, doi. 10.1002/ejic.201402230

By:

Eich, Andreas;
Hoffbauer, Wilfried;
Schnakenburg, Gregor;
Bredow, Thomas;
Daniels, Jörg;
Beck, Johannes

Publication type:

Article

Electronic and magnetic structure of ScMnO3.

Published in:

Physica Status Solidi (B), 2006, v. 243, n. 2, p. R10, doi. 10.1002/pssb.200541403

By:

Bredow, Thomas;
Jug, Karl;
Evarestov, Robert A.

Publication type:

Article

First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3.

Published in:

Physica Status Solidi (B), 2004, v. 241, n. 5, p. 1032, doi. 10.1002/pssb.200301961

By:

Janetzko, Florian;
Evarestov, Robert A.;
Bredow, Thomas;
Jug, Karl

Publication type:

Article

Coordination Networks from [Te4]2+ Clusters and Polynitriles.

Published in:

Zeitschrift für Anorganische und Allgemeine Chemie, 2024, v. 650, n. 21, p. 1, doi. 10.1002/zaac.202400112

By:

Zink, Marcus;
Thönnes, Dominik;
Ernsthäuser, Doris;
Daniels, Jörg;
Bredow, Thomas;
Beck, Johannes

Publication type:

Article

The 1D‐Polymeric (Te72+)n in (Te7)[MF6]2 (M=As, Sb, Nb, Ta) by Solvothermal, Microwave Assisted, and Electrochemical Synthesis.

Published in:

Zeitschrift für Anorganische und Allgemeine Chemie, 2023, v. 649, n. 18, p. 1, doi. 10.1002/zaac.202300142

By:

Zink, Marcus;
Zimbardi, Christopher;
Daniels, Jörg;
Bredow, Thomas;
Beck, Johannes

Publication type:

Article

Mechanochemical synthesis and crystal structure evaluation of Na2ZnSnS4.

Published in:

Zeitschrift für Anorganische und Allgemeine Chemie, 2022, v. 648, n. 23, p. 1, doi. 10.1002/zaac.202200216

By:

Heppke, Eva M.;
Bredow, Thomas;
Lerch, Martin

Publication type:

Article

Exploiting Phase Transitions in Catalysis: Adsorption of CO on doped VO2‐Polymorphs.

Published in:

ChemPhysChem, 2022, v. 23, n. 20, p. 1, doi. 10.1002/cphc.202200131

By:

Stahl, Berenike;
Bredow, Thomas

Publication type:

Article

Surfaces of VO2‐Polymorphs: Structure, Stability and the Effect of Doping.

Published in:

ChemPhysChem, 2021, v. 22, n. 10, p. 1018, doi. 10.1002/cphc.202000969

By:

Stahl, Berenike;
Bredow, Thomas

Publication type:

Article

GW‐BSE Calculations of Electronic Band Gap and Optical Spectrum of ZnFe2O4: Effect of Cation Distribution and Spin Configuration.

Published in:

ChemPhysChem, 2020, v. 21, n. 6, p. 546, doi. 10.1002/cphc.201901088

By:

Ulpe, Anna C.;
Bredow, Thomas

Publication type:

Article

The cyclic cluster model at hartree-fock level.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 11, p. 839, doi. 10.1002/jcc.23550

By:

Peintinger, Michael F.;
Bredow, Thomas

Publication type:

Article

Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 7, p. 553, doi. 10.1002/jcc.23519

By:

Krause, Katharina;
Bredow, Thomas

Publication type:

Article

Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 6, p. 451, doi. 10.1002/jcc.23153

By:

Peintinger, Michael F.;
Oliveira, Daniel Vilela;
Bredow, Thomas

Publication type:

Article

Implementation of empirical dispersion corrections to density functional theory for periodic systems.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 25, p. 2023, doi. 10.1002/jcc.23037

By:

Reckien, Werner;
Janetzko, Florian;
Peintinger, Michael F.;
Bredow, Thomas

Publication type:

Article

The effect of iron and copper impurities on the wettability of sphalerite (110) surface.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 2022, doi. 10.1002/jcc.21799

By:

Simpson, Darren J.;
Bredow, Thomas;
Chandra, Anand P.;
Cavallaro, Giuseppe P.;
Gerson, Andrea R.

Publication type:

Article

Assessment of quantum-chemical methods for electronic properties and geometry of signaling biomolecules.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1063, doi. 10.1002/jcc.21393

By:

FERRO, NOEL;
BREDOW, THOMAS

Publication type:

Article

MSINDO study of acid promoted dissolution of planar MgO and NiO surfaces.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 4, p. 581, doi. 10.1002/jcc.21082

By:

SIMPSON, DARREN J.;
BREDOW, THOMAS;
GERSON, ANDREA R.

Publication type:

Article

Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2295, doi. 10.1002/jcc.20997

By:

Janetzko, Florian;
Bredow, Thomas;
Geudtner, Gerald;
Köster, Andreas M.

Publication type:

Article

Models for the treatment of crystalline solids and surfaces.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 13, p. 1551, doi. 10.1002/jcc.20080

By:

Jug, Karl;
Bredow, Thomas

Publication type:

Article

Molecular dynamics implementation in MSINDO: Study of silicon clusters.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1255, doi. 10.1002/jcc.20005

By:

Nair, Nisanth N.;
Bredow, Thomas;
Jug, Karl

Publication type:

Article

MSINDO parameterization for third-row transition metals.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 8, p. 861, doi. 10.1002/jcc.1051

By:

Bredow, Thomas;
Geudtner, Gerald;
Jug, Karl

Publication type:

Article

Development of the cyclic cluster approach for ionic systems.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 1, p. 89, doi. 10.1002/1096-987X(20010115)22:1<89::AID-JCC9>3.0.CO;2-7

By:

Bredow, Thomas;
Geudtner, Gerald;
Jug, Karl

Publication type:

Article

Atomically controlled electrochemical nucleation at superionic solid electrolyte surfaces.

Published in:

Nature Materials, 2012, v. 11, n. 6, p. 530, doi. 10.1038/nmat3307

By:

Valov, Ilia;
Sapezanskaia, Ina;
Nayak, Alpana;
Tsuruoka, Tohru;
Bredow, Thomas;
Hasegawa, Tsuyoshi;
Staikov, Georgi;
Aono, Masakazu;
Waser, Rainer

Publication type:

Article

Factors Governing the Activity of α‐MnO2 Catalysts in the Oxygen Evolution Reaction: Conductivity versus Exposed Surface Area of Cryptomelane.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 53, p. 12256, doi. 10.1002/chem.201905090

By:

Heese‐Gärtlein, Justus;
Morales, Dulce M.;
Rabe, Anna;
Bredow, Thomas;
Schuhmann, Wolfgang;
Behrens, Malte

Publication type:

Article

The Influence of Tin(II) Incorporation on Visible Light Absorption and Photocatalytic Activity in Defect‐Pyrochlores.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 69, p. 18535, doi. 10.1002/chem.201803276

By:

Weiss, Morten;
Bredow, Thomas;
Marschall, Roland

Publication type:

Article