| Year |
Citation |
Score |
| 2012 |
Islam MM, Bredow T, Heitjans P. The ionic conductivity in lithium-boron oxide materials and its relation to structural, electronic and defect properties: insights from theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 203201. PMID 22538232 DOI: 10.1088/0953-8984/24/20/203201 |
0.313 |
|
| 2011 |
Ehrlich S, Moellmann J, Reckien W, Bredow T, Grimme S. System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3414-20. PMID 22012803 DOI: 10.1002/Cphc.201100521 |
0.31 |
|
| 2011 |
Mazheika AS, Bredow T, Matulis VE, Ivashkevich OA. Theoretical Study of Adsorption of Ag Clusters on the Anatase TiO2(100) Surface The Journal of Physical Chemistry C. 115: 17368-17377. DOI: 10.1021/JP200575U |
0.342 |
|
| 2010 |
Chen W, Tegenkamp C, Pfnür H, Bredow T. Anomalous molecular orbital variation upon adsorption on a wide band gap insulator. The Journal of Chemical Physics. 132: 214706. PMID 20528040 DOI: 10.1063/1.3431755 |
0.316 |
|
| 2009 |
Mendive CB, Bredow T, Feldhoff A, Blesa MA, Bahnemann D. Adsorption of oxalate on anatase (100) and rutile (110) surfaces in aqueous systems: experimental results vs. theoretical predictions. Physical Chemistry Chemical Physics : Pccp. 11: 1794-808. PMID 19290352 DOI: 10.1039/b814608j |
0.347 |
|
| 2009 |
Simpson DJ, Bredow T, Gerson AR. MSINDO study of acid promoted dissolution of planar MgO and NiO surfaces. Journal of Computational Chemistry. 30: 581-8. PMID 18711715 DOI: 10.1002/jcc.21082 |
0.305 |
|
| 2009 |
Bredow T, Dronskowski R, Ebert H, Jug K. Theory and computer simulation of perfect and defective solids Progress in Solid State Chemistry. 37: 70-80. DOI: 10.1016/J.Progsolidstchem.2009.11.006 |
0.48 |
|
| 2008 |
Janetzko F, Bredow T, Geudtner G, Köster AM. Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations. Journal of Computational Chemistry. 29: 2295-301. PMID 18478585 DOI: 10.1002/Jcc.20997 |
0.359 |
|
| 2008 |
Mendive CB, Bredow T, Feldhoff A, Blesa M, Bahnemann D. Adsorption of oxalate on rutile particles in aqueous solutions: a spectroscopic, electron-microscopic and theoretical study. Physical Chemistry Chemical Physics : Pccp. 10: 1960-74. PMID 18368188 DOI: 10.1039/b800140p |
0.307 |
|
| 2008 |
Jug K, Heidberg B, Bredow T, Littmann K. Cyclic Cluster Study on the Bulk Modulus and Hydration Pressure of Magnesia Expansion Journal of the American Ceramic Society. 91: 1207-1213. DOI: 10.1111/J.1551-2916.2007.02205.X |
0.498 |
|
| 2007 |
Maslyuk VV, Tegenkamp C, Pfnür H, Bredow T. Properties of ternary insulating systems: the electronic structure of MgSO4.H2O. The Journal of Physical Chemistry. A. 109: 4118-24. PMID 16833735 DOI: 10.1021/JP044736K |
0.311 |
|
| 2007 |
Jug K, Heidberg B, Bredow T. Cyclic Cluster Study on the Formation of Brucite from Periclase and Water Journal of Physical Chemistry C. 111: 13103-13108. DOI: 10.1021/Jp072889C |
0.574 |
|
| 2007 |
Jug K, Heidberg aB, Bredow T. Molecular Dynamics Study of Water Adsorption Structures on the MgO(100) Surface Journal of Physical Chemistry C. 111: 6846-6851. DOI: 10.1021/Jp067651N |
0.556 |
|
| 2007 |
Jug K, Heidberg B, Bredow T. Cyclic cluster study of water adsorption structures on the MgO(1 0 0) surface Surface Science. 601: 1529-1535. DOI: 10.1016/J.Susc.2006.12.092 |
0.585 |
|
| 2006 |
Bredow T, Jug K, Evarestov RA. Electronic and magnetic structure of ScMnO3 Physica Status Solidi B-Basic Solid State Physics. 243. DOI: 10.1002/Pssb.200541403 |
0.459 |
|
| 2005 |
Nair NN, Bredow T, Jug K. Toward an understanding of the formation of vanadia-titania catalysts. The Journal of Physical Chemistry. B. 109: 12115-23. PMID 16852495 DOI: 10.1021/Jp044424H |
0.714 |
|
| 2005 |
Jug K, Nair NN, Bredow T. Molecular dynamics investigation of oxygen vacancy diffusion in rutile. Physical Chemistry Chemical Physics : Pccp. 7: 2616-21. PMID 16189572 DOI: 10.1039/B502507A |
0.663 |
|
| 2005 |
Jug K, Nair NN, Bredow T. Reaction of surface hydroxyl groups with VO4H3 on anatase surfaces Surface Science. 596: 108-116. DOI: 10.1016/J.Susc.2005.08.023 |
0.694 |
|
| 2005 |
Jug K, Nair NN, Bredow T. Molecular dynamics investigation of water adsorption on rutile surfaces Surface Science. 590: 9-20. DOI: 10.1016/J.Susc.2005.05.055 |
0.704 |
|
| 2005 |
Bredow T, Jug K. Theory and range of modern semiempirical molecular orbital methods Theoretical Chemistry Accounts. 113: 1-14. DOI: 10.1007/S00214-004-0610-3 |
0.503 |
|
| 2004 |
Jug K, Bredow T. Models for the treatment of crystalline solids and surfaces. Journal of Computational Chemistry. 25: 1551-67. PMID 15264250 DOI: 10.1002/Jcc.20080 |
0.563 |
|
| 2004 |
Nair NN, Bredow T, Jug K. Molecular dynamics implementation in MSINDO: study of silicon clusters. Journal of Computational Chemistry. 25: 1255-63. PMID 15139038 DOI: 10.1002/Jcc.20005 |
0.687 |
|
| 2004 |
Bredow T, Homann T, Jug K. Adsorption of NO, NH3 and H2O on V2O5/TiO2 catalysts Research On Chemical Intermediates. 30: 65-73. DOI: 10.1163/156856704322798052 |
0.587 |
|
| 2004 |
Pacchioni G, Valentin CD, Dominguez-Ariza D, Illas F, Bredow T, Klüner T, Staemmler V. Bonding of NH3, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theory Journal of Physics: Condensed Matter. 16. DOI: 10.1088/0953-8984/16/26/024 |
0.312 |
|
| 2004 |
Jug K, Homann T, Bredow T. Reaction Mechanism of the Selective Catalytic Reduction of NO with NH3 and O2 to N2 and H2O Journal of Physical Chemistry A. 108: 2966-2971. DOI: 10.1021/Jp031113I |
0.491 |
|
| 2004 |
Homann T, Bredow T, Jug K. Adsorption of small molecules on the anatase(1 0 0) surface Surface Science. 555: 135-144. DOI: 10.1016/J.Susc.2003.12.039 |
0.611 |
|
| 2004 |
Adachi M, Bredow T, Jug K. What is the origin of color on metal complex dyes? Theoretical analysis of a Ni-coordinate azo dye Dyes and Pigments. 63: 225-230. DOI: 10.1016/J.Dyepig.2004.02.013 |
0.476 |
|
| 2004 |
Janetzko F, Evarestov RA, Bredow T, Jug K. First‐principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3 Physica Status Solidi B-Basic Solid State Physics. 241: 1032-1040. DOI: 10.1002/Pssb.200301961 |
0.521 |
|
| 2002 |
Janetzko F, Bredow T, Jug K. Effects of long-range interactions in cyclic cluster calculations of metal oxides Journal of Chemical Physics. 116: 8994-9004. DOI: 10.1063/1.1473802 |
0.595 |
|
| 2002 |
Homann T, Bredow T, Jug K. Adsorption of small molecules on the V2O5(001) surface Surface Science. 515: 205-218. DOI: 10.1016/S0039-6028(02)01886-1 |
0.593 |
|
| 2001 |
Evarestov RA, Bredow T, Jug K. Connection between Slab and Cluster Models for Crystalline Surfaces Physics of the Solid State. 43: 1774-1782. DOI: 10.1134/1.1402239 |
0.582 |
|
| 2001 |
Bredow T, Geudtner G, Jug K. MSINDO parameterization for third‐row transition metals Journal of Computational Chemistry. 22: 861-887. DOI: 10.1002/Jcc.1051 |
0.481 |
|
| 2001 |
Bredow T, Geudtner G, Jug K. Development of the cyclic cluster approach for ionic systems Journal of Computational Chemistry. 22: 89-101. DOI: 10.1002/1096-987X(20010115)22:1<89::Aid-Jcc9>3.0.Co;2-7 |
0.571 |
|
| 2000 |
Bredow T, Evarestov RA, Jug K. Implementation of the cyclic cluster model in Hartree-Fock LCAO calculations of crystalline systems Physica Status Solidi B-Basic Solid State Physics. 222: 495-516. DOI: 10.1002/1521-3951(200011)222:2<495::Aid-Pssb495>3.0.Co;2-5 |
0.588 |
|
| 2000 |
Bredow T, Evarestov R. Cyclic Clusters of Hexagonal Boron Nitride Monolayers: LCAO Hartree-Fock Calculations Physica Status Solidi (B). 220: R5-R7. DOI: 10.1002/1521-3951(200007)220:13.0.CO;2-W |
0.329 |
|
| 1999 |
Bredow T. Effect of embedding and cluster size on the ab initio study of potassium adsorption at rutile(110) International Journal of Quantum Chemistry. 75: 127-132. DOI: 10.1002/(SICI)1097-461X(1999)75:2<127::AID-QUA6>3.0.CO;2-R |
0.317 |
|
| 1998 |
Bredow T. Embedded cluster study of water adsorption at Cr2O3(0001) Surface Science. 401: 82-95. DOI: 10.1016/S0039-6028(97)00913-8 |
0.301 |
|
| 1996 |
Bredow T, Geudtner G, Jug K. Embedding procedure for cluster calculations of ionic crystals Journal of Chemical Physics. 105: 6395-6400. DOI: 10.1063/1.472492 |
0.566 |
|
| 1996 |
Zhanpeisov NU, Bredow T, Jug K. Quantum chemical SINDO1 study of vanadium pentoxide Catalysis Letters. 39: 111-118. DOI: 10.1007/Bf00813739 |
0.587 |
|
| 1995 |
Bredow T, Jug K. SINDO1 study of photocatalytic formation and reactions of OH radicals at anatase particles The Journal of Physical Chemistry. 99: 285-291. DOI: 10.1021/J100001A044 |
0.522 |
|
| 1995 |
Bredow T, Jug K. Theoretical investigation of water adsorption at rutile and anatase surfaces Surface Science. 327: 398-408. DOI: 10.1016/0039-6028(94)00851-5 |
0.611 |
|
| 1995 |
Krack M, Bredow T, Jug K. Doping of saturated silicon clusters Chemical Physics Letters. 237: 250-255. DOI: 10.1016/0009-2614(95)00321-T |
0.526 |
|
| 1994 |
Bredow T, Jug K. Cluster simulation of bulk properties for stoichiometric and non-stoichiometric rutile Chemical Physics Letters. 223: 89-94. DOI: 10.1016/0009-2614(94)00408-0 |
0.6 |
|
| 1993 |
Nalewajski RF, Köster AM, Bredow T, Jug K. Charge sensitivity analysis of oxide catalysts: TiO2 (110) and (100) surface model clusters and H2O adsorption Journal of Molecular Catalysis. 82: 407-423. DOI: 10.1016/0304-5102(93)80044-U |
0.604 |
|
| 1993 |
Jug K, Geudtner G, Bredow T. Theoretical investigations on adsorption at ion crystal surfaces Journal of Molecular Catalysis. 82: 171-194. DOI: 10.1016/0304-5102(93)80031-O |
0.573 |
|
| 1991 |
Jug K, Bredow T. SINDO1 study of the adiabatic photochemical rearrangement of naphthalene isomers The Journal of Physical Chemistry. 95: 9242-9246. DOI: 10.1021/J100176A039 |
0.454 |
|
| Low-probability matches (unlikely to be authored by this person) |
| 2008 |
Bredow T, Tegenkamp C, Pfnür H, Meyer J, Maslyuk VV, Mertig I. Ferrocene-1,1'-dithiol as molecular wire between Ag electrodes: the role of surface defects. The Journal of Chemical Physics. 128: 064704. PMID 18282064 DOI: 10.1063/1.2827867 |
0.3 |
|
| 2006 |
Maslyuk V, Tegenkamp C, Pfnür H, Bredow T. Adsorption of functionalized benzoic acids on MgSO4.H2O (100). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1055-61. PMID 16586422 DOI: 10.1002/cphc.200500486 |
0.3 |
|
| 2015 |
Hochheim M, Bredow T. Adsorption-induced changes of intramolecular optical transitions: PTCDA/NaCl and PTCDA/KCl. Journal of Computational Chemistry. 36: 1805-11. PMID 26152591 DOI: 10.1002/jcc.23990 |
0.298 |
|
| 1998 |
Bredow T, Aprà E, Catti M, Pacchioni G. Cluster and periodic ab-initio calculations on K/TiO2(110) Surface Science. 418: 150-165. DOI: 10.1016/S0039-6028(98)00712-2 |
0.297 |
|
| 2014 |
Peintinger MF, Bredow T. The cyclic cluster model at Hartree-Fock level. Journal of Computational Chemistry. 35: 839-46. PMID 24643813 DOI: 10.1002/jcc.23550 |
0.297 |
|
| 2022 |
Gomer A, Bredow T. Effect of Doping on Rutile TiO Surface Stability and Crystal Shapes. Chemistryopen. 11: e202200077. PMID 35642133 DOI: 10.1002/open.202200077 |
0.296 |
|
| 1997 |
Bredow T, Pacchioni G. Comparative periodic and cluster ab initio study on Surface Science. 373: 21-32. DOI: 10.1016/S0039-6028(96)01147-8 |
0.296 |
|
| 2022 |
Stahl B, Bredow T. Exploiting Phase Transitions in Catalysis: Adsorption of CO on doped VO2-Polymorphs. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 35661531 DOI: 10.1002/cphc.202200131 |
0.288 |
|
| 2014 |
Esch TR, Gadaczek I, Bredow T. Surface structures and thermodynamics of low-index of rutile, brookite and anatase – A comparative DFT study Applied Surface Science. 288: 275-287. DOI: 10.1016/J.APSUSC.2013.10.021 |
0.279 |
|
| 2014 |
Esch TR, Vidic J, Bredow T. TaON surface energetics and optical spectra Physica Status Solidi - Rapid Research Letters. 8: 587-591. DOI: 10.1002/pssr.201409077 |
0.279 |
|
| 2012 |
Gadaczek I, Krause K, Hintze KJ, Bredow T. Analytical Gradients for the MSINDO-sCIS and MSINDO-UCIS Method: Theory, Implementation, Benchmarks, and Examples. Journal of Chemical Theory and Computation. 8: 986-96. PMID 26593360 DOI: 10.1021/ct200867n |
0.278 |
|
| 2015 |
Runkel MC, Wittich O, Feldhoff A, Wark M, Bredow T. Theoretical and experimental study of anatase nanotube formation via sodium titanate intermediates Journal of Physical Chemistry C. 119: 5048-5054. DOI: 10.1021/jp5110399 |
0.273 |
|
| 2012 |
Gadaczek I, Hintze KJ, Bredow T. Periodic calculations of excited state properties for solids using a semiempirical approach. Physical Chemistry Chemical Physics : Pccp. 14: 741-50. PMID 22117222 DOI: 10.1039/c1cp22871d |
0.267 |
|
| 2006 |
Mendive CB, Bredow T, Blesa MA, Bahnemann DW. ATR-FTIR measurements and quantum chemical calculations concerning the adsorption and photoreaction of oxalic acid on TiO2. Physical Chemistry Chemical Physics : Pccp. 8: 3232-47. PMID 16902716 DOI: 10.1039/b518007b |
0.266 |
|
| 2001 |
Giordano L, Pacchioni G, Bredow T, Sanz JF. Cu, Ag, and Au atoms adsorbed on TiO2(110): cluster and periodic calculations Surface Science. 471: 21-31. DOI: 10.1016/S0039-6028(00)00879-7 |
0.266 |
|
| 2008 |
Wahab HS, Bredow T, Aliwi SM. MSINDO quantum chemical modeling study of water molecule adsorption at nano-sized anatase TiO2 surfaces Chemical Physics. 354: 50-57. DOI: 10.1016/J.CHEMPHYS.2008.09.005 |
0.264 |
|
| 2008 |
Wahab HS, Bredow T, Aliwi SM. Computational investigation of water and oxygen adsorption on the anatase TiO2 (100) surface Journal of Molecular Structure: Theochem. 868: 101-108. DOI: 10.1016/J.THEOCHEM.2008.08.010 |
0.261 |
|
| 2011 |
Simpson DJ, Bredow T, Chandra AP, Cavallaro GP, Gerson AR. The effect of iron and copper impurities on the wettability of sphalerite (110) surface. Journal of Computational Chemistry. 32: 2022-30. PMID 21462368 DOI: 10.1002/jcc.21799 |
0.261 |
|
| 2009 |
Reimann C, Bredow T. Adsorption of nitrogen and ammonia at zirconia surfaces Journal of Molecular Structure: Theochem. 903: 89-99. DOI: 10.1016/J.THEOCHEM.2008.11.042 |
0.259 |
|
| 2006 |
Islam MM, Bredow T, Minot C. Theoretical analysis of structural, energetic, electronic, and defect properties of Li2O. The Journal of Physical Chemistry. B. 110: 9413-20. PMID 16686484 DOI: 10.1021/Jp0566764 |
0.259 |
|
| 2014 |
Eich A, Hoffbauer W, Schnakenburg G, Bredow T, Daniels J, Beck J. ChemInform Abstract: Double-Cube-Shaped Mixed Chalcogen/Pentele Clusters from GaCl3Melts. Cheminform. 45: no-no. DOI: 10.1002/CHIN.201435018 |
0.258 |
|
| 2005 |
Simpson DJ, Bredow T, Gerson AR. MSINDO study of water adsorption on NiO surfaces Theoretical Chemistry Accounts. 114: 242-252. DOI: 10.1007/S00214-005-0667-7 |
0.257 |
|
| 2005 |
Bredow T, Pacchioni G. NO adsorption on the stoichiometric and reduced SnO2(110) surface Theoretical Chemistry Accounts. 114: 52-59. DOI: 10.1007/S00214-005-0643-2 |
0.257 |
|
| 2023 |
Kny AJ, Reimer M, Al-Shamery N, Tomar R, Bredow T, Olthof S, Hertel D, Meerholz K, Sokolowski M. Chiral self-organized single 2D-layers of tetramers from a functional donor-acceptor molecule by the surface template effect. Nanoscale. 15: 10319-10329. PMID 37282835 DOI: 10.1039/d3nr00767g |
0.257 |
|
| 2009 |
Chen W, Tegenkamp C, Pfnür H, Bredow T. The interplay of van der Waals and weak chemical forces in the adsorption of salicylic acid on NaCl(001). Physical Chemistry Chemical Physics : Pccp. 11: 9337-40. PMID 19830314 DOI: 10.1039/b911944b |
0.255 |
|
| 2014 |
Eich A, Hoffbauer W, Schnakenburg G, Bredow T, Daniels J, Beck J. Double-Cube-Shaped Mixed Chalcogen/Pentele Clusters from GaCl3Melts European Journal of Inorganic Chemistry. 2014: 3043-3052. DOI: 10.1002/EJIC.201402230 |
0.253 |
|
| 2008 |
Wahab HS, Bredow T, Aliwi SM. Computational investigation of the adsorption and photocleavage of chlorobenzene on anatase TiO2 surfaces Chemical Physics. 353: 93-103. DOI: 10.1016/J.CHEMPHYS.2008.07.017 |
0.25 |
|
| 2008 |
Rohlfing M, Bredow T. Binding energy of adsorbates on a noble-metal surface: exchange and correlation effects. Physical Review Letters. 101: 266106. PMID 19437654 DOI: 10.1103/PhysRevLett.101.266106 |
0.25 |
|
| 2006 |
Islam MM, Bredow T, Minot C. Ionic conductivity of Li2B4O7. The Journal of Physical Chemistry. B. 110: 17518-23. PMID 16942093 DOI: 10.1021/Jp061785J |
0.243 |
|
| 2014 |
Thinius S, Islam MM, Heitjans P, Bredow T. Theoretical Study of Li Migration in Lithium–Graphite Intercalation Compounds with Dispersion-Corrected DFT Methods Journal of Physical Chemistry C. 118: 2273-2280. DOI: 10.1021/Jp408945J |
0.243 |
|
| 2009 |
Reckien W, Kirchner B, Janetzko F, Bredow T. Theoretical Investigation of Formamide Adsorption on Ag(111) Surfaces The Journal of Physical Chemistry C. 113: 10541-10547. DOI: 10.1021/JP811146M |
0.242 |
|
| 2007 |
Meyer J, Bredow T, Tegenkamp C, Pfnür H. Thiol and thiolate bond formation of ferrocene-1,1-dithiol to a Ag(111) surface. The Journal of Chemical Physics. 125: 194705. PMID 17129148 DOI: 10.1063/1.2387169 |
0.242 |
|
| 2009 |
Chen W, Tegenkamp C, Pfnür H, Bredow T. Tailoring band gaps of insulators by adsorption at surface defects: Benzoic acids on NaCl surfaces Physical Review B. 79. DOI: 10.1103/PHYSREVB.79.235419 |
0.241 |
|
| 2016 |
Esch TR, Bredow T. Bulk and surface properties of magnesium peroxide MgO2 Applied Surface Science. 389: 1202-1207. DOI: 10.1016/J.APSUSC.2016.07.141 |
0.24 |
|
| 2018 |
Schneider AG, Schomborg L, Rüscher CH, Bredow T. Identification of Intermediates During the Hydration of Na[AlSiO](BH): A Combined Theoretical and Experimental Approach. The Journal of Physical Chemistry. A. PMID 29517916 DOI: 10.1021/acs.jpca.8b00898 |
0.24 |
|
| 2011 |
Islam MM, Bredow T, Heitjans P. Formation and Mobility of Li Point Defects in LiBO2: A First-Principles Investigation Journal of Physical Chemistry C. 115: 12343-12349. DOI: 10.1021/Jp203045F |
0.238 |
|
| 2008 |
Bredow T, Islam MM. Theoretical study of low-index surfaces of trigonal B2O3 Surface Science. 602: 2217-2221. DOI: 10.1016/J.SUSC.2008.04.032 |
0.237 |
|
| 2015 |
Schulz C, Daniels J, Bredow T, Beck J. The Electrochemical Synthesis of Polycationic Clusters. Angewandte Chemie (International Ed. in English). PMID 26632775 DOI: 10.1002/anie.201507644 |
0.233 |
|
| 2023 |
Tomar R, Bernasconi L, Fazzi D, Bredow T. Theoretical Study on the Optoelectronic Properties of Merocyanine-Dyes. The Journal of Physical Chemistry. A. 127: 9661-9671. PMID 37962297 DOI: 10.1021/acs.jpca.3c04226 |
0.233 |
|
| 2002 |
Bredow T, Pacchioni G. Electronic structure of an isolated oxygen vacancy at the TiO2(110) surface Chemical Physics Letters. 355: 417-423. DOI: 10.1016/S0009-2614(02)00259-2 |
0.23 |
|
| 2005 |
Islam MM, Maslyuk VV, Bredow T, Minot C. Structural and electronic properties of Li(2)b(4)O(7). The Journal of Physical Chemistry. B. 109: 13597-604. PMID 16852703 DOI: 10.1021/Jp044715Q |
0.23 |
|
| 2002 |
Bredow T. Effect of Exchange and Correlation on Calculated Properties for CO Adsorption on NiO(100) The Journal of Physical Chemistry B. 106: 7053-7058. DOI: 10.1021/JP014628N |
0.23 |
|
| 2013 |
Brandenburg JG, Alessio M, Civalleri B, Peintinger MF, Bredow T, Grimme S. Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations. The Journal of Physical Chemistry. A. 117: 9282-92. PMID 23947824 DOI: 10.1021/Jp406658Y |
0.23 |
|
| 2009 |
Wahab HS, Bredow T, Aliwi SM. A computational study on the adsorption and ring cleavage of para-chlorophenol on anatase TiO2 surface Surface Science. 603: 664-669. DOI: 10.1016/J.SUSC.2009.01.001 |
0.229 |
|
| 2019 |
Ulpe AC, Bauerfeind KC, Granone LI, Arimi A, Megatif L, Dillert R, Warfsmann S, Taffa DH, Wark M, Bahnemann DW, Bredow T. Photoelectrochemistry of Ferrites: Theoretical Predictions vs. Experimental Results Zeitschrift FüR Physikalische Chemie. 234: 719-776. DOI: 10.1515/zpch-2019-1449 |
0.224 |
|
| 2014 |
Fiedler B, Reckien W, Bredow T, Beck J, Sokolowski M. Structure and Charge Transfer in Binary Ordered Monolayers of Two Sulfur-Containing Donor Molecules and TNAP on the Au(111) Surface The Journal of Physical Chemistry C. 118: 3035-3048. DOI: 10.1021/JP407579Z |
0.224 |
|
| 2012 |
Reckien W, Janetzko F, Peintinger MF, Bredow T. Implementation of empirical dispersion corrections to density functional theory for periodic systems. Journal of Computational Chemistry. 33: 2023-31. PMID 22684689 DOI: 10.1002/jcc.23037 |
0.223 |
|
| 2021 |
Stahl B, Bredow T. Surfaces of VO -Polymorphs: Structure, Stability and the Effect of Doping. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 22: 1018-1026. PMID 33617673 DOI: 10.1002/cphc.202000969 |
0.22 |
|
| 2014 |
Krause K, Bredow T. Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO Journal of Computational Chemistry. 35: 553-564. PMID 24436075 DOI: 10.1002/jcc.23519 |
0.217 |
|
| 2018 |
Paulheim A, Marquardt C, Sokolowski M, Hochheim M, Bredow T, Aldahhak H, Rauls E, Schmidt WG. Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics : Pccp. 18: 32891-32902. PMID 27883125 DOI: 10.1039/C6CP05661J |
0.216 |
|
| 2010 |
Ferro N, Bredow T. Assessment of quantum-chemical methods for electronic properties and geometry of signaling biomolecules. Journal of Computational Chemistry. 31: 1063-79. PMID 19899146 DOI: 10.1002/jcc.21393 |
0.214 |
|
| 2009 |
Chen W, Tegenkamp C, Pfnür H, Bredow T. Insight from First-Principles Calculations into the Interactions between Hydroxybenzoic Acids and Alkali Chloride Surfaces The Journal of Physical Chemistry C. 114: 460-467. DOI: 10.1021/JP909308K |
0.214 |
|
| 2022 |
Bauerfeind KCL, Bredow T. Effect of cation configuration and solvation on the band positions of zinc ferrite (100). Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 35355230 DOI: 10.1007/s43630-022-00201-7 |
0.213 |
|
| 2020 |
Heese-Gärtlein J, Morales DM, Rabe A, Bredow T, Schuhmann W, Behrens M. Factors Governing the Activity of α-MnO Catalysts in the Oxygen Evolution Reaction: Conductivity versus Exposed Surface Area of Cryptomelane. Chemistry (Weinheim An Der Bergstrasse, Germany). 26: 12256-12267. PMID 32159252 DOI: 10.1002/chem.201905090 |
0.213 |
|
| 2020 |
Bauerfeind KCL, Roß R, Bredow T. Theoretical Study of Polar Spinel Surfaces: Effect of Termination and Cation Inversion on Structure and Stability The Journal of Physical Chemistry C. 124: 28520-28530. DOI: 10.1021/acs.jpcc.0c08297 |
0.21 |
|
| 2024 |
Stahl B, Bredow T. Exploiting phase transitions in catalysis: reaction ofCO2andH2on dopedVO2-polymorphs. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 36. PMID 38157554 DOI: 10.1088/1361-648X/ad199d |
0.209 |
|
| 2015 |
Weber H, Bredow T, Kirchner B. Adsorption Behavior of the 1,3-Dimethylimidazolium Thiocyanate and Tetracyanoborate Ionic Liquids at Anatase (101) Surface The Journal of Physical Chemistry C. 119: 15137-15149. DOI: 10.1021/ACS.JPCC.5B02347 |
0.209 |
|
| 2012 |
Islam MM, Bredow T. Theoretical Investigation of Migration Pathways for Li Diffusion in h-LiTiS
2 Zeitschrift FüR Physikalische Chemie. 226: 449-459. DOI: 10.1524/zpch.2012.0225 |
0.209 |
|
| 2009 |
Saal H, Bredow T, Binnewies M. Band gap engineering of ZnO via doping with manganese: effect of Mn clustering. Physical Chemistry Chemical Physics : Pccp. 11: 3201-9. PMID 19370215 DOI: 10.1039/b901596e |
0.209 |
|
| 2006 |
Islam MM, Bredow T, Minot C. Comparison of trigonal B2O3 structures with high and low space-group symmetry Chemical Physics Letters. 418: 565-568. DOI: 10.1016/J.Cplett.2005.11.037 |
0.206 |
|
| 2012 |
Paliwal U, Bredow T, Joshi KB. Structural properties of MgxCd1-xO alloys Aip Conference Proceedings. 1447: 1037-1038. DOI: 10.1063/1.4710360 |
0.206 |
|
| 2015 |
Mendive CB, Bredow T, Schneider J, Blesa M, Bahnemann D. Corrigendum to “Oxalic acid at the TiO2/water interface under UV(A) illumination: Surface reaction mechanisms” [J. Catal. 322 (2015) 60–72] Journal of Catalysis. 330: 570. DOI: 10.1016/J.JCAT.2015.08.007 |
0.205 |
|
| 2006 |
Maslyuk VV, Bagrets A, Meded V, Arnold A, Evers F, Brandbyge M, Bredow T, Mertig I. Organometallic benzene-vanadium wire: A one-dimensional half-metallic ferromagnet. Physical Review Letters. 97: 097201. PMID 17026394 DOI: 10.1103/Physrevlett.97.097201 |
0.204 |
|
| 2021 |
Frisch M, Ye MY, Hamid Raza M, Arinchtein A, Bernsmeier D, Gomer A, Bredow T, Pinna N, Kraehnert R. Mesoporous WC Films with NiO-Protected Surface: Highly Active Electrocatalysts for the Alkaline Oxygen Evolution Reaction. Chemsuschem. PMID 34498408 DOI: 10.1002/cssc.202101243 |
0.203 |
|
| 2015 |
Islam MM, Bredow T. Interstitial Lithium Diffusion Pathways in γ -LiAlO2: A Computational Study. The Journal of Physical Chemistry Letters. PMID 26545045 DOI: 10.1021/acs.jpclett.5b01780 |
0.203 |
|
| 2007 |
Wolff H, Bredow T, Lerch M, Schilling H, Irran E, Stork A, Dronskowski R. A first-principles study of the electronic and structural properties of gamma-TaON. The Journal of Physical Chemistry. A. 111: 2745-9. PMID 17388391 DOI: 10.1021/jp0687246 |
0.202 |
|
| 2018 |
Hochheim M, Bredow T. Adsorption of PTCDA on NaCl Surfaces with Color Centers: Charge Transfer and Formation of Radical Ions The Journal of Physical Chemistry C. 122: 29426-29434. DOI: 10.1021/ACS.JPCC.8B10840 |
0.202 |
|
| 2015 |
Mendive CB, Bredow T, Schneider J, Blesa M, Bahnemann D. Oxalic acid at the TiO 2 /water interface under UV(A) illumination: Surface reaction mechanisms Journal of Catalysis. 322: 60-72. DOI: 10.1016/J.JCAT.2014.11.008 |
0.202 |
|
| 1999 |
Gerson AR, Bredow T. MgO(100) surface relaxation and vacancy defects: a semi-empirical quantum-chemical study Physical Chemistry Chemical Physics. 1: 4889-4896. DOI: 10.1039/A906046D |
0.201 |
|
| 2012 |
Mazheika AS, Bredow T, Ivashkevich OA, Matulis VE. Theoretical Study of NO Conversion on Ag/TiO2 Systems. I. Anatase (100) Surface The Journal of Physical Chemistry C. 116: 25262-25273. DOI: 10.1021/JP308393P |
0.2 |
|
| 2018 |
Bronova A, Bredow T, Glaum R, Riley MJ, Urland W. BonnMag: Computer program for ligand-field analysis of f systems within the angular overlap model. Journal of Computational Chemistry. 39: 176-186. PMID 29143342 DOI: 10.1002/jcc.25096 |
0.2 |
|
| 2007 |
Kilo M, Homann T, Bredow T. Molecular dynamics calculations of anion diffusion in nitrogen-doped yttria-stabilized zirconia Philosophical Magazine. 87: 843-852. DOI: 10.1080/14786430600993349 |
0.199 |
|
| 2012 |
Valov I, Sapezanskaia I, Nayak A, Tsuruoka T, Bredow T, Hasegawa T, Staikov G, Aono M, Waser R. Atomically controlled electrochemical nucleation at superionic solid electrolyte surfaces. Nature Materials. 11: 530-5. PMID 22543299 DOI: 10.1038/nmat3307 |
0.199 |
|
| 2016 |
Anke B, Bredow T, Soldat J, Wark M, Lerch M. Synthesis, crystal structure, and photocatalytical properties of Ba3Ta5O14N Journal of Solid State Chemistry. 233: 282-288. DOI: 10.1016/j.jssc.2015.10.042 |
0.199 |
|
| 2012 |
Bauer O, Mercurio G, Willenbockel M, Reckien W, Heinrich Schmitz C, Fiedler B, Soubatch S, Bredow T, Tautz FS, Sokolowski M. Role of functional groups in surface bonding of planarπ-conjugated molecules Physical Review B. 86. DOI: 10.1103/PHYSREVB.86.235431 |
0.198 |
|
| 2013 |
Peintinger MF, Oliveira DV, Bredow T. Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations. Journal of Computational Chemistry. 34: 451-9. PMID 23115105 DOI: 10.1002/jcc.23153 |
0.197 |
|
| 2014 |
Schneider AG, Bredow T, Schomborg L, Rüscher CH. Structure and IR vibrational spectra of Na8[AlSiO4]6(BH4)2: comparison of theory and experiment. The Journal of Physical Chemistry. A. 118: 7066-73. PMID 25061811 DOI: 10.1021/jp503027h |
0.195 |
|
| 2010 |
Meyer A, Sigmund E, Luppertz F, Schnakenburg G, Gadaczek I, Bredow T, Jester SS, Höger S. Syntheses and properties of thienyl-substituted dithienophenazines. Beilstein Journal of Organic Chemistry. 6: 1180-7. PMID 21160561 DOI: 10.3762/bjoc.6.135 |
0.194 |
|
| 2018 |
Thinius S, Islam MM, Bredow T. The structure of reconstructed chalcopyrite surfaces Surface Science. 669: 1-9. DOI: 10.1016/J.SUSC.2017.11.003 |
0.192 |
|
| 2015 |
Hintze KJ, Lützen A, Bredow T. Structure and stability of supramolecular crown ether complexes. Journal of Computational Chemistry. 36: 1467-72. PMID 26010438 DOI: 10.1002/Jcc.23950 |
0.19 |
|
| 2013 |
Peintinger MF, Beck J, Bredow T. Charged stacks of dithiin, diselenin, thianthrene and selenanthrene radical cations: long range multicenter bonds. Physical Chemistry Chemical Physics : Pccp. 15: 18702-9. PMID 24080984 DOI: 10.1039/c3cp53410c |
0.19 |
|
| 2016 |
Alauddin M, Islam M, Hasan M, Bredow T, Aziz M. A Theoretical Investigation of the Structural, Spectroscopic and Optical Properties of Adenine Dhaka University Journal of Science. 64: 77-81. DOI: 10.3329/DUJS.V64I1.28528 |
0.188 |
|
| 2014 |
Reckien W, Eggers M, Bredow T. Theoretical study of the adsorption of benzene on coinage metals. Beilstein Journal of Organic Chemistry. 10: 1775-84. PMID 25161736 DOI: 10.3762/bjoc.10.185 |
0.188 |
|
| 2009 |
Bensch W, Bredow T, Ebert H, Heitjans P, Indris S, Mankovsky S, Wilkening M. Li intercalation and anion/cation substitution of transition metal chalcogenides: Effects on crystal structure, microstructure, magnetic properties and Li+ ion mobility Progress in Solid State Chemistry. 37: 206-225. DOI: 10.1016/J.Progsolidstchem.2009.11.007 |
0.188 |
|
| 2017 |
Esch TR, Bredow T. Band positions of Rutile surfaces and the possibility of water splitting Surface Science. 665: 20-27. DOI: 10.1016/J.SUSC.2017.08.006 |
0.187 |
|
| 2016 |
Islam MM, Heitjans P, Bredow T. Structural Analysis and Li Migration Pathways in Ramsdellite Li2Ti3O7: A Theoretical Study Journal of Physical Chemistry C. 120: 5-10. DOI: 10.1021/Acs.Jpcc.5B07942 |
0.187 |
|
| 2011 |
Gadaczek I, Krause K, Hintze KJ, Bredow T. MSINDO-sCIS: A New Method for the Calculation of Excited States of Large Molecules. Journal of Chemical Theory and Computation. 7: 3675-85. PMID 26598262 DOI: 10.1021/ct200595b |
0.186 |
|
| 2006 |
Pfnür H, Tegenkamp C, Maslyuk V, Bredow T. Band gap engineering at surfaces of insulating films by adsorption of organic molecules Surface Science. 600: 1664-1669. DOI: 10.1016/J.SUSC.2005.11.055 |
0.186 |
|
| 2015 |
George J, Reimann C, Deringer VL, Bredow T, Dronskowski R. On the DFT ground state of crystalline bromine and iodine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 728-32. PMID 25639654 DOI: 10.1002/Cphc.201402890 |
0.185 |
|
| 2014 |
Lüdtke T, Schmidt A, Göbel C, Fischer A, Becker N, Reimann C, Bredow T, Dronskowski R, Lerch M. Synthesis and crystal structure of δ-TaON, a metastable polymorph of tantalum oxide nitride. Inorganic Chemistry. 53: 11691-8. PMID 25309986 DOI: 10.1021/Ic501726M |
0.183 |
|
| 2020 |
Häfner M, Hochheim M, Bredow T. Chemistry with F Centers: Reduction of Organic Molecules on the Defective Potassium Chloride(100) Surface The Journal of Physical Chemistry C. 124: 12606-12616. DOI: 10.1021/acs.jpcc.0c03511 |
0.183 |
|
| 2009 |
Meyer S, Schweda E, Martinez Meta NJ, Boysen H, Hoelzel M, Bredow T. Neutron powder diffraction study and DFT calculations on the structure of Zr10Sc4O26 Zeitschrift FüR Kristallographie. 224: 539-543. DOI: 10.1524/zkri.2009.1218 |
0.183 |
|
| 2002 |
Di Valentin C, Pacchioni G, Bredow T, Dominguez-Ariza D, Illas F. Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory The Journal of Chemical Physics. 117: 2299-2306. DOI: 10.1063/1.1490923 |
0.183 |
|
| 2018 |
Laun J, Vilela Oliveira D, Bredow T. Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations. Journal of Computational Chemistry. 39: 1285-1290. PMID 29468714 DOI: 10.1002/jcc.25195 |
0.182 |
|
| 2014 |
Brandenburg JG, Hochheim M, Bredow T, Grimme S. Low-Cost Quantum Chemical Methods for Noncovalent Interactions. The Journal of Physical Chemistry Letters. 5: 4275-84. PMID 26273974 DOI: 10.1021/Jz5021313 |
0.179 |
|
| 2002 |
Simpson DJ, Bredow T, Smart RS, Gerson AR. Mechanisms of acidic dissolution at the MgO() surface Surface Science. 516: 134-146. DOI: 10.1016/S0039-6028(02)01977-5 |
0.179 |
|
| 2008 |
Islam MM, Bredow T. Density Functional Theory Study for the Stability and Ionic Conductivity of Li2O Surfaces The Journal of Physical Chemistry C. 113: 672-676. DOI: 10.1021/JP807048P |
0.178 |
|
| 2023 |
Seidler LM, Laun J, Bredow T. BSSE-corrected consistent Gaussian basis sets of triple-zeta valence quality of the lanthanides La-Lu for solid-state calculations. Journal of Computational Chemistry. PMID 36905233 DOI: 10.1002/jcc.27097 |
0.176 |
|
| 2019 |
Willms JA, Vidic J, Barthelmes J, Steinmetz V, Bredow T, Maître P, Engeser M. Probing the gas-phase structure of charge-tagged intermediates of a proline catalyzed aldol reaction - vibrational spectroscopy distinguishes oxazolidinone from enamine species. Physical Chemistry Chemical Physics : Pccp. PMID 30657479 DOI: 10.1039/C8Cp04905J |
0.176 |
|
| 2020 |
Ulpe AC, Bredow T. GW-BSE Calculations of Electronic Band Gap and Optical Spectrum of ZnFe O : Effect of Cation Distribution and Spin Configuration. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 21: 546-551. PMID 31916657 DOI: 10.1002/cphc.201901088 |
0.175 |
|
| 2016 |
Bronova A, Bredow T, Glaum R, Urland W. The Electronic States of U(4+) in U(PO4)Cl: An Example for Angular Overlap Modeling of 5f(n) Systems. Inorganic Chemistry. 55: 6853-60. PMID 27355276 DOI: 10.1021/acs.inorgchem.6b00367 |
0.175 |
|
| 2008 |
Aristov VY, Molodtsova OV, Maslyuk VV, Vyalikh DV, Zhilin VM, Ossipyan YA, Bredow T, Mertig I, Knupfer M. Electronic structure of the organic semiconductor copper phthalocyanine: experiment and theory. The Journal of Chemical Physics. 128: 034703. PMID 18205514 DOI: 10.1063/1.2822170 |
0.174 |
|
| 2017 |
Wiedemann D, Islam MM, Bredow T, Lerch M. Diffusion Pathways and Activation Energies in Crystalline Lithium-Ion Conductors Zeitschrift FüR Physikalische Chemie. 231: 1279-1302. DOI: 10.1515/zpch-2016-0918 |
0.173 |
|
| 2015 |
Eich A, Bredow T, Beck J. Mixed pentele-chalcogen cationic chains from aluminum and gallium halide melts. Inorganic Chemistry. 54: 484-91. PMID 25548956 DOI: 10.1021/ic502199v |
0.173 |
|
| 2020 |
Stahl B, Bredow T. Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties. Journal of Computational Chemistry. 41: 258-265. PMID 31713258 DOI: 10.1002/jcc.26096 |
0.172 |
|
| 2022 |
Laun J, Bredow T. BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculations. Journal of Computational Chemistry. 43: 839-846. PMID 35302265 DOI: 10.1002/jcc.26839 |
0.171 |
|
| 2016 |
Wiedemann D, Nakhal S, Rahn J, Witt E, Islam MM, Zander S, Heitjans P, Schmidt H, Bredow T, Wilkening M, Lerch M. Unravelling Ultraslow Lithium-Ion Diffusion in γ-LiAlO2: Experiments with Tracers, Neutrons, and Charge Carriers Chemistry of Materials. 28: 915-924. DOI: 10.1021/Acs.Chemmater.5B04608 |
0.171 |
|
| 2009 |
Beck J, Bredow T, Tjahjanto RT. Thianthrene Radical Cation Hexafluorophosphate Zeitschrift FüR Naturforschung B. 64: 145-152. DOI: 10.1515/znb-2009-0201 |
0.171 |
|
| 2016 |
Hochheim M, Paulheim A, Sokolowski M, Bredow T. Analysis of the Vibronic Spectra of Perylene-3,4,9,10-tetracarboxylic Dianhydride Adsorbed on NaCl and KCl The Journal of Physical Chemistry C. 120: 24240-24249. DOI: 10.1021/ACS.JPCC.6B08540 |
0.17 |
|
| 2021 |
Laun J, Bredow T. BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the sixth period for solid-state calculations. Journal of Computational Chemistry. 42: 1064-1072. PMID 33792062 DOI: 10.1002/jcc.26521 |
0.168 |
|
| 2007 |
Indris S, Heitjans P, Hattendorf J, Zeitz W, Bredow T. Local electronic structure inMgB2fromB12β-NMR Physical Review B. 75. DOI: 10.1103/Physrevb.75.024502 |
0.168 |
|
| 2011 |
Islam MM, Bredow T, Gerson A. Electronic properties of vanadium-doped TiO2. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3467-73. PMID 22025455 DOI: 10.1002/cphc.201100557 |
0.166 |
|
| 2014 |
Peintinger MF, Kratz MJ, Bredow T. Quantum-chemical study of stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides J. Mater. Chem. A. 2: 13143-13158. DOI: 10.1039/C4TA02663B |
0.164 |
|
| 2009 |
Lerch M, Janek J, Becker KD, Berendts S, Boysen H, Bredow T, Dronskowski R, Ebbinghaus SG, Kilo M, Lumey MW, Martin M, Reimann C, Schweda E, Valov I, Wiemhöfer HD. Oxide nitrides: From oxides to solids with mobile nitrogen ions Progress in Solid State Chemistry. 37: 81-131. DOI: 10.1016/J.Progsolidstchem.2009.11.004 |
0.164 |
|
| 2016 |
Thinius S, Islam MM, Bredow T. Reconstruction of low-index graphite surfaces Surface Science. 649: 60-65. DOI: 10.1016/J.SUSC.2016.01.027 |
0.163 |
|
| 2012 |
Wessel C, Reimann C, Müller A, Weber D, Lerch M, Ressler T, Bredow T, Dronskowski R. Electronic structure and thermodynamics of V2O3 polymorphs. Journal of Computational Chemistry. 33: 2102-7. PMID 22696413 DOI: 10.1002/Jcc.23046 |
0.163 |
|
| 2019 |
Curti M, Mendive CB, Bredow T, Mangir Murshed M, Gesing TM. Structural, vibrational and electronic properties of SnMBO (M = Al, Ga): a predictive hybrid DFT study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 31: 345701. PMID 31071697 DOI: 10.1088/1361-648X/ab20a1 |
0.163 |
|
| 2018 |
Ziaei V, Bredow T. 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. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 29667601 DOI: 10.1088/1361-648X/aabefa |
0.163 |
|
| 2009 |
Saracino M, Broekmann P, Gentz K, Becker M, Keller H, Janetzko F, Bredow T, Wandelt K, Dosch H. Surface relaxation phenomena at electrified interfaces: Revealing adsorbate, potential, and solvent effects by combined x-ray diffraction, STM and DFT studies Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.115448 |
0.162 |
|
| 2017 |
Becker N, Reimann C, Weber D, Lüdtke T, Lerch M, Bredow T, Dronskowski R. A density-functional theory approach to the existence and stability of molybdenum and tungsten sesquioxide polymorphs Zeitschrift FüR Kristallographie - Crystalline Materials. 232. DOI: 10.1515/Zkri-2016-1960 |
0.162 |
|
| 2011 |
Valov I, Luerssen B, Mutoro E, Gregoratti L, De Souza RA, Bredow T, Günther S, Barinov A, Dudin P, Martin M, Janek J. Electrochemical activation of molecular nitrogen at the Ir/YSZ interface. Physical Chemistry Chemical Physics : Pccp. 13: 3394-410. PMID 21221435 DOI: 10.1039/c0cp01024c |
0.161 |
|
| 2007 |
Aristov V, Molodtsova O, Maslyuk V, Vyalikh D, Zhilin V, Ossipyan Y, Bredow T, Mertig I, Knupfer M. Electronic structure of pristine CuPc: Experiment and calculations Applied Surface Science. 254: 20-25. DOI: 10.1016/J.APSUSC.2007.07.096 |
0.16 |
|
| 2016 |
Schneider AG, Schomborg L, Ulpe AC, Rüscher CH, Bredow T. Structure, Vibrational Spectra and (11)B-NMR Chemical Shift of Na8[AlSiO4]6(B(OH)4)2: Comparison of Theory and Experiment. The Journal of Physical Chemistry. A. PMID 27598039 DOI: 10.1021/acs.jpca.6b06508 |
0.16 |
|
| 2001 |
Han JS, Bredow T, Davey DE, Yu AB, Mulcahy DE. The effect of Al addition on the gas sensing properties of Fe2O3-based sensors Sensors and Actuators, B: Chemical. 75: 18-23. DOI: 10.1016/S0925-4005(00)00688-2 |
0.16 |
|
| 2018 |
Granone LI, Ulpe AC, Robben L, Klimke S, Jahns M, Renz F, Gesing TM, Bredow T, Dillert R, Bahnemann DW. Effect of the degree of inversion on optical properties of spinel ZnFeO. Physical Chemistry Chemical Physics : Pccp. 20: 28267-28278. PMID 30398245 DOI: 10.1039/c8cp05061a |
0.16 |
|
| 2015 |
Islam MM, Bredow T. 3D Li Diffusion in c-LixTiS2 (x = 0.69 and 0.75): A Theoretical Study Zeitschrift FüR Physikalische Chemie. 229: 1265-1274. DOI: 10.1515/zpch-2014-0663 |
0.158 |
|
| 2008 |
Maslyuk VV, Mertig I, Bredow T, Mertig M, Vyalikh DV, Molodtsov SL. Electronic structure of bacterial surface protein layers Physical Review B. 77. DOI: 10.1103/PHYSREVB.77.045419 |
0.158 |
|
| 2020 |
Rohloff M, Anke B, Wiedemann D, Ulpe AC, Kasian O, Zhang S, Scheu C, Bredow T, Lerch M, Fischer A. Synthesis and Doping Strategies to Improve the Photoelectrochemical Water Oxidation Activity of BiVO4 Photoanodes Zeitschrift FüR Physikalische Chemie. 234: 655-682. DOI: 10.1515/zpch-2019-1476 |
0.158 |
|
| 2011 |
Kummer K, Vyalikh DV, Blüher A, Sivkov V, Maslyuk VV, Bredow T, Mertig I, Mertig M, Molodtsov SL. Real-time study of the modification of the peptide bond by atomic calcium. The Journal of Physical Chemistry. B. 115: 2401-7. PMID 21338139 DOI: 10.1021/jp109555j |
0.157 |
|
| 2019 |
Ulpe AC, Bauerfeind KCL, Bredow T. Influence of Spin State and Cation Distribution on Stability and Electronic Properties of Ternary Transition-Metal Oxides. Acs Omega. 4: 4138-4146. PMID 31459622 DOI: 10.1021/acsomega.8b03254 |
0.157 |
|
| 2012 |
Hai NTM, Huynh TTM, Fluegel A, Arnold M, Mayer D, Reckien W, Bredow T, Broekmann P. Competitive anion/anion interactions on copper surfaces relevant for Damascene electroplating Electrochimica Acta. 70: 286-295. DOI: 10.1016/j.electacta.2012.03.054 |
0.157 |
|
| 2008 |
Wahab HS, Bredow T, Aliwi SM. Computational modeling of the adsorption and photodegradation of 4-chlorophenol on anatase TiO2 particles Journal of Molecular Structure: Theochem. 863: 84-90. DOI: 10.1016/J.THEOCHEM.2008.05.019 |
0.156 |
|
| 2011 |
Weber D, Stork A, Nakhal S, Wessel C, Reimann C, Hermes W, Müller A, Ressler T, Pöttgen R, Bredow T, Dronskowski R, Lerch M. Bixbyite-type V2O3--a metastable polymorph of vanadium sesquioxide. Inorganic Chemistry. 50: 6762-6. PMID 21667936 DOI: 10.1021/Ic200799N |
0.155 |
|
| 2006 |
Indris S, Heitjans P, Uecker R, Bredow T. Local electronic structure in a LiAlO{sub 2} single crystal studied with {sup 7}Li NMR spectroscopy and comparison with quantum chemical calculations Physical Review B. 74: 245120. DOI: 10.1103/Physrevb.74.245120 |
0.155 |
|
| 2014 |
Schmidt A, Lerch M, Eufinger J, Janek J, Tranca I, Islam MM, Bredow T, Dolle R, Wiemhöfer H, Boysen H, Hölzel M. Chlorine ion mobility in Cl-mayenite (Ca12Al14O32Cl2): An investigation combining high-temperature neutron powder diffraction, impedance spectroscopy and quantum-chemical calculations Solid State Ionics. 254: 48-58. DOI: 10.1016/J.SSI.2013.10.042 |
0.155 |
|
| 2018 |
Ziaei V, Bredow T. Screening mixing GW/Bethe-Salpeter approach for triplet states of organic molecules. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 30: 395501. PMID 30124435 DOI: 10.1088/1361-648X/aadb75 |
0.153 |
|
| 2012 |
Islam MM, Wilkening M, Heitjans P, Bredow T. Insights into Li(+) Migration Pathways in α-Li3VF6: A First-Principles Investigation. The Journal of Physical Chemistry Letters. 3: 3120-4. PMID 26296016 DOI: 10.1021/Jz3014198 |
0.152 |
|
| 2000 |
Gerson AR, Bredow T. Interpretation of sulphur 2p XPS spectra in sulfide minerals by means ofab initio calculations Surface and Interface Analysis. 29: 145-150. DOI: 10.1002/(SICI)1096-9918(200002)29:2<145::AID-SIA727>3.0.CO;2-N |
0.152 |
|
| 2007 |
Feldhoff A, Mendive C, Bredow T, Bahnemann D. Direct measurement of size, three-dimensional shape, and specific surface area of anatase nanocrystals. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 805-9. PMID 17387685 DOI: 10.1002/cphc.200700084 |
0.151 |
|
| 2010 |
Röder F, Lubk A, Lichte H, Bredow T, Yu W, Mader W. Long-range correlations in investigated by DFT calculations and electron holography Ultramicroscopy. 110: 400-410. DOI: 10.1016/J.ULTRAMIC.2009.10.005 |
0.148 |
|
| 2018 |
Hochheim M, Bredow T. Band-edge levels of the NaCl(100) surface: Self-consistent hybrid density functional theory compared to many-body perturbation theory Physical Review B. 97. DOI: 10.1103/PHYSREVB.97.235447 |
0.147 |
|
| 2013 |
Joshi KB, Paliwal U, Galav KL, Trivedi DK, Bredow T. Study of MgxCd1-xO applying density functional theory: Stability, structural phase transition and electronic properties Journal of Solid State Chemistry. 204: 367-372. DOI: 10.1016/j.jssc.2013.06.015 |
0.147 |
|
| 2012 |
Weber D, Wessel C, Reimann C, Schwickert C, Müller A, Ressler T, Pöttgen R, Bredow T, Dronskowski R, Lerch M. Anosovite-type V3O5: a new binary oxide of vanadium. Inorganic Chemistry. 51: 8524-9. PMID 22799767 DOI: 10.1021/Ic301096D |
0.145 |
|
| 2008 |
Molodtsova OV, Knupfer M, Maslyuk VV, Vyalikh DV, Zhilin VM, Ossipyan YA, Bredow T, Mertig I, Aristov VY. Unoccupied electronic states in an organic semiconductor probed with x-ray spectroscopy and first-principles calculations. The Journal of Chemical Physics. 129: 154705. PMID 19045216 DOI: 10.1063/1.2993163 |
0.145 |
|
| 2016 |
Ziaei V, Bredow T. Giant many-body effects in liquid ammonia absorption spectrum. The Journal of Chemical Physics. 145: 174502. PMID 27825216 DOI: 10.1063/1.4966541 |
0.144 |
|
| 2015 |
Volgmann K, Schulz A, Welsch AM, Bredow T, Nakhal S, Lerch M, Heitjans P. Lattice Vibrations to Identify the Li/Na Ratio in LixNa2-xTi6O13 (x = 0 ... 2) Zeitschrift Fur Physikalische Chemie. 229: 1351-1362. DOI: 10.1515/Zpch-2015-0585 |
0.144 |
|
| 2018 |
Bredow T, Stahl B. Systematic variation of Fock exchange in hybrid functionals: Effect on the structural, electronic and energetic properties of VO2 Chemical Physics Letters. 695: 28-33. DOI: 10.1016/J.CPLETT.2018.01.048 |
0.144 |
|
| 2017 |
Ziaei V, Bredow T. 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 : a European Journal of Chemical Physics and Physical Chemistry. 18: 579-583. PMID 28009469 DOI: 10.1002/cphc.201601244 |
0.143 |
|
| 2003 |
DOMINGUEZ-ARIZA D, ILLAS F, BREDOW T, DI VALENTIN C, PACCHIONI G. The treatment of the spin coupling in the bonding of NO to the Ni-doped MgO (100) surface Molecular Physics. 101: 241-247. DOI: 10.1080/0026897021000026863 |
0.143 |
|
| 2007 |
Bredow T. Theoretical investigation of nitrogen substitution in cubic zirconia Physical Review B. 75. DOI: 10.1103/PHYSREVB.75.144102 |
0.142 |
|
| 2013 |
Kysliak O, Marcus M, Bredow T, Beck J. Polytellurides of Mn, Fe, and Zn from mild solvothermal reactions in liquid ammonia. Inorganic Chemistry. 52: 8327-33. PMID 23848606 DOI: 10.1021/ic302503u |
0.141 |
|
| 2002 |
Steveson M, Bredow T, Gerson AR. MSINDO quantum chemical modelling study of the structure of aluminium-doped anatase and rutile titanium dioxide Physical Chemistry Chemical Physics. 4: 358-365. DOI: 10.1039/B108530C |
0.138 |
|
| 2021 |
Kunz SL, Roy SC, Bredow T, Schwarz U, Glaum R. Kinetically Controlled Reduction of β-Vanadyl(V) Orthophosphate: Synthesis and Characterization of New Metastable Polymorphs of Vanadium(III) Phosphate. Inorganic Chemistry. PMID 34951301 DOI: 10.1021/acs.inorgchem.1c03070 |
0.137 |
|
| 2016 |
Ziaei V, Bredow T. GW-BSE approach on S vertical transition energy of large charge transfer compounds: A performance assessment. The Journal of Chemical Physics. 145: 174305. PMID 27825209 DOI: 10.1063/1.4966920 |
0.134 |
|
| 2021 |
Heppke EM, Klenner S, Janka O, Pöttgen R, Bredow T, Lerch M. CuZnSbS: A Thioantimonate(V) with Remarkably Strong Covalent Sb-S Bonding. Inorganic Chemistry. 60: 2730-2739. PMID 33482066 DOI: 10.1021/acs.inorgchem.0c03601 |
0.134 |
|
| 2020 |
Remy-Speckmann I, Bredow T, Lerch M. FeBiS2Cl – A new iron-containing member of the MPnQ
2
X family Zeitschrift FüR Naturforschung B. 75: 921-925. DOI: 10.1515/znb-2020-0111 |
0.132 |
|
| 2017 |
Matin MA, Islam MM, Bredow T, Aziz MA. 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. 7: 137-153. DOI: 10.4236/ACES.2017.72011 |
0.131 |
|
| 2013 |
Kohl J, Nakhal S, Ferro N, Bottke P, Wilkening M, Bredow T, Heitjans P, Lerch M. Low-temperature synthesis, characterization, and stability of spinel-type Li2NiF4 and solid-solutions Li2Ni 1-xCoxF4 Zeitschrift Fur Anorganische Und Allgemeine Chemie. 639: 326-333. DOI: 10.1002/Zaac.201200455 |
0.13 |
|
| 2008 |
Bühl M, Reimann C, Pantazis DA, Bredow T, Neese F. Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. Journal of Chemical Theory and Computation. 4: 1449-59. PMID 26621431 DOI: 10.1021/ct800172j |
0.129 |
|
| 2009 |
Vyalikh DV, Maslyuk VV, Blüher A, Kade A, Kummer K, Dedkov YS, Bredow T, Mertig I, Mertig M, Molodtsov SL. Charge transport in proteins probed by resonant photoemission. Physical Review Letters. 102: 098101. PMID 19392567 DOI: 10.1103/PhysRevLett.102.098101 |
0.129 |
|
| 2019 |
Vilela Oliveira D, Laun J, Peintinger MF, Bredow T. BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations. Journal of Computational Chemistry. 40: 2364-2376. PMID 31260123 DOI: 10.1002/jcc.26013 |
0.128 |
|
| 2015 |
Dillert R, Taffa DH, Wark M, Bredow T, Bahnemann DW. Research Update: Photoelectrochemical water splitting and photocatalytic hydrogen production using ferrites (MFe<inf>2</inf>O<inf>4</inf>) under visible light irradiation Apl Materials. 3. DOI: 10.1063/1.4931763 |
0.127 |
|
| 2021 |
Frisch M, Laun J, Marquardt J, Arinchtein A, Bauerfeind K, Bernsmeier D, Bernicke M, Bredow T, Kraehnert R. Bridging experiment and theory: enhancing the electrical conductivities of soft-templated niobium-doped mesoporous titania films. Physical Chemistry Chemical Physics : Pccp. 23: 3219-3224. PMID 33534871 DOI: 10.1039/d0cp06544g |
0.127 |
|
| 2017 |
Islam MM, Uhlendorf J, Witt E, Schmidt H, Heitjans P, Bredow T. Lithium Diffusion Mechanisms in β-LiMO2 (M = Al, Ga): A Combined Experimental and Theoretical Study Journal of Physical Chemistry C. 121: 27788-27796. DOI: 10.1021/Acs.Jpcc.7B06460 |
0.126 |
|
| 2010 |
JUG K, BREDOW T. ChemInform Abstract: SINDO1 Study of the Adiabatic Photochemical Rearrangement of Naphthalene Isomers Cheminform. 23: no-no. DOI: 10.1002/CHIN.199208088 |
0.125 |
|
| 2012 |
Kohl J, Wiedemann D, Nakhal S, Bottke P, Ferro N, Bredow T, Kemnitz E, Wilkening M, Heitjans P, Lerch M. Synthesis of ternary transition metal fluorides Li 3MF 6via a sol-gel route as candidates for cathode materials in lithium-ion batteries Journal of Materials Chemistry. 22: 15819-15827. DOI: 10.1039/C2Jm32133E |
0.123 |
|
| 2017 |
Ziaei V, Bredow T. Qualitative assessment of ultra-fast non-Grotthuss proton dynamics in S1 excited state of liquid H2O from ab initio time-dependent density functional theory The European Physical Journal B. 90. DOI: 10.1140/EPJB/E2017-80329-7 |
0.121 |
|
| 2000 |
Bredow T, Gerson AR. Effect of exchange and correlation on bulk properties of MgO, NiO, and CoO Physical Review B. 61: 5194-5201. DOI: 10.1103/PHYSREVB.61.5194 |
0.121 |
|
| 2011 |
Reckien W, Bredow T. Theoretical study of weak chemical interactions in solid formamide Chemical Physics Letters. 508: 54-58. DOI: 10.1016/J.CPLETT.2011.04.032 |
0.121 |
|
| 2018 |
Permien S, Neumann T, Indris S, Neubüser G, Kienle L, Fiedler A, Hansen AL, Gianolio D, Bredow T, Bensch W. Transition metal cations on the move: simultaneous operando X-ray absorption spectroscopy and X-ray diffraction investigations during Li uptake and release of a NiFeO/CNT composite. Physical Chemistry Chemical Physics : Pccp. 20: 19129-19141. PMID 29974092 DOI: 10.1039/c8cp02919a |
0.121 |
|
| 2021 |
Indris S, Bredow T, Schwarz B, Eichhöfer A. Paramagnetic Li NMR Shifts and Magnetic Properties of Divalent Transition Metal Silylamide Ate Complexes [LiM{N(SiMe)}] (M = Mn, Fe, Co). Inorganic Chemistry. PMID 34931842 DOI: 10.1021/acs.inorgchem.1c03237 |
0.121 |
|
| 2007 |
Islam MM, Bredow T, Gerson A. Electronic properties of oxygen-deficient and aluminum-doped rutileTiO2from first principles Physical Review B. 76. DOI: 10.1103/PHYSREVB.76.045217 |
0.12 |
|
| 2005 |
Maslyuk VV, Tegenkamp C, Pfnuer H, Bredow T. Properties of Ternary Insulating Systems: The Electronic Structure of MgSO4×H2O. Cheminform. 36. DOI: 10.1002/CHIN.200532002 |
0.118 |
|
| 2010 |
Nakhal S, Lumey M, Bredow T, Dronskowski R, Lerch M. ChemInform Abstract: Synthesis and Approximated Crystal and Electronic Structure of a Proposed New Tantalum Oxide Nitride Ta3O6N. Cheminform. 41: no-no. DOI: 10.1002/CHIN.201032021 |
0.116 |
|
| 2016 |
Anke B, Bredow T, Soldat J, Wark M, Lerch M. ChemInform Abstract: Synthesis, Crystal Structure, and Photocatalytical Properties of Ba3Ta5O14N. Cheminform. 47: no-no. DOI: 10.1002/CHIN.201612018 |
0.115 |
|
| 2005 |
Islam MM, Maslyuk VV, Bredow T, Minot C. Structural and Electronic Properties of Li2B4O7 Cheminform. 36. DOI: 10.1002/chin.200542001 |
0.114 |
|
| 2007 |
Islam MM, Bredow T, Indris S, Heitjans P. Enhanced conductivity at the interface of Li2O:B2O3 nanocomposites: atomistic models. Physical Review Letters. 99: 145502. PMID 17930683 DOI: 10.1103/Physrevlett.99.145502 |
0.112 |
|
| 2018 |
Weiss M, Bredow T, Marschall R. The Influence of Tin(II) Incorporation on Visible Light Absorption and Photocatalytic Activity in Defect-Pyrochlores. Chemistry (Weinheim An Der Bergstrasse, Germany). 24: 18535-18543. PMID 30332500 DOI: 10.1002/chem.201803276 |
0.11 |
|
| 2017 |
Volgmann K, Werth V, Nakhal S, Lerch M, Bredow T, Heitjans P. Solid-State NMR Spectroscopy Study of Cation Dynamics in Layered Na2Ti3O7 and Li2Ti3O7 Zeitschrift FüR Physikalische Chemie. 231: 1243-1262. DOI: 10.1515/Zpch-2016-0948 |
0.11 |
|
| 1999 |
Bredow T, Pacchioni G. A quantum-chemical study of Pd atoms and dimers supported on TiO2(110) and their interaction with CO Surface Science. 426: 106-122. DOI: 10.1016/S0039-6028(99)00325-8 |
0.11 |
|
| 2016 |
Taffa DH, Dillert R, Ulpe AC, Bauerfeind KCL, Bredow T, Bahnemann DW, Wark M. Photoelectrochemical and theoretical investigations of spinel type ferrites (MxFe3−xO4) for water splitting: a mini-review Journal of Photonics For Energy. 7: 012009. DOI: 10.1117/1.JPE.7.012009 |
0.11 |
|
| 2010 |
Nakhal S, Lumey MW, Bredow T, Dronskowski R, Lerch M. Synthesis and approximated crystal and electronic structure of a proposed new tantalum oxide nitride Ta3O6N Zeitschrift Fur Anorganische Und Allgemeine Chemie. 636: 1006-1012. DOI: 10.1002/zaac.200900539 |
0.11 |
|
| 2004 |
Bredow T, Heitjans P, Wilkening M. Electric field gradient calculations for LixTiS2 and comparison with 7Li NMR results Physical Review B. 70: 115111. DOI: 10.1103/Physrevb.70.115111 |
0.107 |
|
| 2013 |
Mercurio G, Bauer O, Willenbockel M, Fairley N, Reckien W, Schmitz CH, Fiedler B, Soubatch S, Bredow T, Sokolowski M, Tautz FS. Adsorption height determination of nonequivalent C and O species of PTCDA on Ag(110) using x-ray standing waves Physical Review B. 87. DOI: 10.1103/PHYSREVB.87.045421 |
0.107 |
|
| 2004 |
Maslyuk VV, Bredow T, Pfn�r H. A potential model for single crystals of the Li $_\mathsf{2}$ O-B $_\mathsf{2}$ O $_\mathsf{3}$ system based on non-equivalence of boron atoms The European Physical Journal B. 41: 281-287. DOI: 10.1140/EPJB/E2004-00318-3 |
0.105 |
|
| 2012 |
Tjahjanto RT, Peintinger MF, Bredow T, Beck J. The Reactions of Thianthrene and Selenanthrene with AlCl3: Coordination Complexes, Radical Ions, and Investigations on the Unique Triple-Decker Molecule (Thianthrene)32+ European Journal of Inorganic Chemistry. 2012: 3625-3635. DOI: 10.1002/EJIC.201200067 |
0.105 |
|
| 2006 |
Homann T, Hotje U, Binnewies M, Börger A, Becker K, Bredow T. Composition-dependent band gap in ZnSxSe1−x: a combined experimental and theoretical study Solid State Sciences. 8: 44-49. DOI: 10.1016/J.SOLIDSTATESCIENCES.2005.08.015 |
0.105 |
|
| 2017 |
Ziaei V, Bredow T. Dynamical electron-phonon coupling,
GW
self-consistency, and vertex effect on the electronic band gap of ice and liquid water Physical Review B. 95. DOI: 10.1103/PHYSREVB.95.235105 |
0.104 |
|
| 2015 |
Wiedemann D, Nakhal S, Senyshyn A, Bredow T, Lerch M. The High-Temperature Transformation from 1T- to 3R-Li
x
TiS2 (x = 0.7, 0.9) as Observed in situ with Neutron Powder Diffraction Zeitschrift FüR Physikalische Chemie. 229: 1275-1288. DOI: 10.1515/zpch-2014-0659 |
0.104 |
|
| 2020 |
Häfner M, Bredow T. FandMcenters in alkali halides: A theoretical study applying self-consistent dielectric-dependent hybrid density functional theory Physical Review B. 102. DOI: 10.1103/physrevb.102.184108 |
0.103 |
|
| 2012 |
Klein MFG, Pasker F, Wettach H, Gadaczek I, Bredow T, Zilkens P, Vöhringer P, Lemmer U, Höger S, Colsmann A. Oligomers Comprising 2-Phenyl-2H-benzotriazole Building Blocks for Solution-Processable Organic Photovoltaic Devices Journal of Physical Chemistry C. 116: 16358-16364. DOI: 10.1021/Jp3039384 |
0.102 |
|
| 2008 |
Maslyuk VV, Aristov VY, Molodtsova OV, Vyalikh DV, Zhilin VM, Ossipyan YA, Bredow T, Mertig I, Knupfer M. The electronic structure of cobalt phthalocyanine Applied Physics A. 94: 485-489. DOI: 10.1007/S00339-008-4922-3 |
0.1 |
|
| 2017 |
Werth V, Volgmann K, Islam MM, Heitjans P, Bredow T. Density Functional Theory Evaluated for Structural and Electronic Properties of 1T-LixTiS2 and Lithium Ion Migration in 1T-Li0.94TiS2 Zeitschrift FüR Physikalische Chemie. 231: 1263-1278. DOI: 10.1515/Zpch-2016-0919 |
0.097 |
|
| 2006 |
Schilling H, Lerch M, Börger A, Becker K, Wolff H, Dronskowski R, Bredow T, Tovar M. Synthesis, Crystal Structure and High Temperature Behavior of an Anatase-Type Phase in the System Mg-Ta-O-N Zeitschrift FüR Anorganische Und Allgemeine Chemie. 632: 2138-2138. DOI: 10.1002/zaac.200670123 |
0.094 |
|
| 2015 |
Nakhal S, Bredow T, Lerch M. ChemInform Abstract: Syntheses and Crystal Structures of New ReO3-Type-Derived Transition Metal Oxide Fluorides. Cheminform. 46: no-no. DOI: 10.1002/CHIN.201531003 |
0.094 |
|
| 2001 |
Gerson AR, Jones R, Simpson D, Pacchioni G, Bredow T. Quantum chemical modelling case studies relevant to metal oxide dissolution and catalysis Ionics. 7: 290-309. DOI: 10.1007/BF02373562 |
0.093 |
|
| 2007 |
Röder F, Rother A, Lichte H, Mader W, Bredow T. Electron Holography on Charge - Modulated Structures: Evidence for
Intrinsic Wide-Spaced Electric Fields Microscopy and Microanalysis. 13: 416-417. DOI: 10.1017/S1431927607082086 |
0.092 |
|
| 2022 |
Ombaka LM, McGettrick JD, Oseghe EO, Al-Madanat O, Rieck Genannt Best F, Msagati TAM, Davies ML, Bredow T, Bahnemann DW. Photocatalytic H production and degradation of aqueous 2-chlorophenol over B/N-graphene-coated Cu/TiO: A DFT, experimental and mechanistic investigation. Journal of Environmental Management. 311: 114822. PMID 35255324 DOI: 10.1016/j.jenvman.2022.114822 |
0.09 |
|
| 2018 |
Ulpe AC, Anke B, Berendts S, Lerch M, Bredow T. O/F-substitution in BiVO4: Defect structures, phase stability and optical properties Solid State Sciences. 75: 39-44. DOI: 10.1016/J.SOLIDSTATESCIENCES.2017.11.007 |
0.089 |
|
| 2015 |
Nakhal S, Bredow T, Lerch M. Syntheses and Crystal Structures of New ReO3-Type-Derived Transition Metal Oxide Fluorides Zeitschrift FüR Anorganische Und Allgemeine Chemie. 641: 1036-1042. DOI: 10.1002/ZAAC.201500089 |
0.089 |
|
| 2010 |
Aristov V, Molodtsova O, Maslyuk V, Vyalikh D, Bredow T, Mertig I, Preobrajenski A, Knupfer M. Electronic properties of potassium-doped FePc Organic Electronics. 11: 1461-1468. DOI: 10.1016/J.ORGEL.2010.04.028 |
0.088 |
|
| 2006 |
Bredow T, Heitjans P, Indris S, Wilkening M, Bensch W, Wontcheu J. Effect of anion distribution on Li diffusion in LixTiS2−ySey Zeitschrift FüR Anorganische Und Allgemeine Chemie. 632: 2087-2087. DOI: 10.1002/Zaac.200670024 |
0.088 |
|
| 2017 |
Ziaei V, Bredow T. Simple many-body based screening mixing ansatz for improvement of
GW
/Bethe-Salpeter equation excitation energies of molecular systems Physical Review B. 96. DOI: 10.1103/PHYSREVB.96.195115 |
0.088 |
|
| 2007 |
Locmelis S, Brünig C, Binnewies M, Börger A, Becker KD, Homann T, Bredow T. Optical band gap in the system ZnO1 – x S x . An experimental and quantum chemical study Journal of Materials Science. 42: 1965-1971. DOI: 10.1007/S10853-006-0415-Y |
0.087 |
|
| 2011 |
Mendive CB, Hansmann D, Bredow T, Bahnemann D. New Insights into the Mechanism of TiO2 Photocatalysis: Thermal Processes beyond the Electron–Hole Creation The Journal of Physical Chemistry C. 115: 19676-19685. DOI: 10.1021/JP112243Q |
0.086 |
|
| 2015 |
Islam MM, Bredow T. Rutile Band-Gap States Induced by Doping with Manganese in Various Oxidation States The Journal of Physical Chemistry C. 119: 5534-5541. DOI: 10.1021/ACS.JPCC.5B00023 |
0.084 |
|
| 2015 |
George J, Reimann C, Deringer VL, Bredow T, Dronskowski R. Inside Back Cover: On the DFT Ground State of Crystalline Bromine and Iodine (ChemPhysChem 4/2015) Chemphyschem. 16: 887-887. DOI: 10.1002/Cphc.201590021 |
0.083 |
|
| 2017 |
Ziaei V, Bredow T. Ab-initio optical properties and dielectric response of open-shell spinel zinc ferrite The European Physical Journal B. 90. DOI: 10.1140/EPJB/E2017-70623-9 |
0.083 |
|
| 2007 |
Indris S, Heitjans P, Hattendorf J, Zeitz W, Bredow T. Local electronic structure in MgB2 from 12B β-NMR Physical Review B. 75: 24502. DOI: 10.15488/2250 |
0.079 |
|
| 2017 |
Lüdtke T, Weber D, Schmidt A, Müller A, Reimann C, Becker N, Bredow T, Dronskowski R, Ressler T, Lerch M. Synthesis and characterization of metastable transition metal oxides and oxide nitrides Zeitschrift FüR Kristallographie - Crystalline Materials. 232. DOI: 10.1515/Zkri-2016-1961 |
0.078 |
|
| 2016 |
Islam MM, Bredow T. Lithium Diffusion Pathways in β-Li2TiO3: A Theoretical Study The Journal of Physical Chemistry C. 120: 7061-7066. DOI: 10.1021/ACS.JPCC.6B02613 |
0.077 |
|
| 2017 |
Ziaei V, Bredow T. 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 Physical Review B. 96. DOI: 10.1103/PHYSREVB.96.245109 |
0.077 |
|
| 2003 |
Simpson D, Bredow T, Gerson AR. Contrasting Dissolution Mechanisms of MgO and NiO: A Quantum-Chemical Study Key Engineering Materials. 253: 43-62. DOI: 10.4028/www.scientific.net/KEM.253.43 |
0.076 |
|
| 2006 |
Bredow T, Lumey M, Dronskowski R, Schilling H, Pickardt J, Lerch M. Structure and Stability of TaON Polymorphs Zeitschrift FüR Anorganische Und Allgemeine Chemie. 632: 1157-1162. DOI: 10.1002/ZAAC.200500407 |
0.073 |
|
| 2006 |
Bredow T, Lumey M, Dronskowski R, Schilling H, Pickardt J, Lerch M. Structure and Stability of TaON Polymorphs Cheminform. 37. DOI: 10.1002/CHIN.200631001 |
0.073 |
|
| 2015 |
Wiedemann D, Islam MM, Nakhal S, Senyshyn A, Bredow T, Lerch M. Lithium diffusion pathways in 3R-LixTiS2: A combined neutron diffraction and computational study Journal of Physical Chemistry C. 119: 11370-11381. DOI: 10.1021/acs.jpcc.5b01166 |
0.073 |
|
| 2014 |
Nakhal S, Lerch M, Koopman J, Islam MM, Bredow T. ChemInform Abstract: Crystal Structure of 3R-LiTiS2and Its Stability Compared to Other Polymorphs. Cheminform. 45: no-no. DOI: 10.1002/CHIN.201408004 |
0.072 |
|
| 2013 |
Curti M, Gesing TM, Murshed MM, Bredow T, Mendive CB. Liebau density vector: A new approach to characterize lone electron pairs in mullite-type materials Zeitschrift Fur Kristallographie. 288: 629-634. DOI: 10.1524/zkri.2013.1686 |
0.068 |
|
| 2011 |
Islam MM, Bhuiyan MDH, Bredow T, Try AC. Theoretical investigation of the nonlinear optical properties of substituted anilines and N,N-dimethylanilines Computational and Theoretical Chemistry. 967: 165-170. DOI: 10.1016/J.COMPTC.2011.04.012 |
0.066 |
|
| 2013 |
Nakhal S, Lerch M, Koopman J, Islam MM, Bredow T. Crystal Structure of 3R-LiTiS2and its Stability Compared to Other Polymorphs Zeitschrift FüR Anorganische Und Allgemeine Chemie. 639: 2822-2825. DOI: 10.1002/ZAAC.201300330 |
0.066 |
|
| 2005 |
Maslyuk VV, Islam MM, Bredow T. Electronic properties of compounds of theLi2O−B2O3system Physical Review B. 72. DOI: 10.1103/PHYSREVB.72.125101 |
0.065 |
|
| 2012 |
Weber D, Wessel C, Reimann C, Schwickert C, Mueller A, Ressler T, Poettgen R, Bredow T, Dronskowski R, Lerch M. ChemInform Abstract: Anosovite-Type V3O5: A New Binary Oxide of Vanadium. Cheminform. 43: no-no. DOI: 10.1002/CHIN.201244001 |
0.064 |
|
| 1999 |
Bredow T, Márquez AM, Pacchioni G. Analysis of electronic contributions to the vibrational frequency of CO/Cu2O(111) Surface Science. 430: 137-145. DOI: 10.1016/S0039-6028(99)00427-6 |
0.062 |
|
| 2017 |
Roy SC, Bredow T, Glaum R. Access to thermodynamically metastable polymorphs of vanadium(III) phosphate Acta Crystallographica Section a Foundations and Advances. 73: C762-C762. DOI: 10.1107/S205327331708812X |
0.061 |
|
| 2004 |
Maslyuk VV, Bredow T, Pfn�r H. Phonon spectra and heat capacity of Li2B4O7 and LiB3O5 crystals The European Physical Journal B. 42: 461-466. DOI: 10.1140/EPJB/E2005-00003-1 |
0.061 |
|
| 2009 |
Kummer K, Sivkov VN, Vyalikh DV, Maslyuk VV, Blüher A, Nekipelov SV, Bredow T, Mertig I, Mertig M, Molodtsov SL. Oscillator strength of the peptide bond π*resonances at all relevant x-ray absorption edges Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.155433 |
0.06 |
|
| 2019 |
Curti M, Murshed MM, Bredow T, Bahnemann DW, Gesing TM, Mendive CB. Elastic, phononic, magnetic and electronic properties of quasi-one-dimensional PbFeBO4 Journal of Materials Science. 54: 13579-13593. DOI: 10.1007/s10853-019-03866-1 |
0.059 |
|
| 2014 |
Schmidt A, Lerch M, Eufinger J, Janek J, Dolle R, Wiemhöfer H, Tranca I, Islam MM, Bredow T, Boysen H, Hoelzel M. CN-mayenite Ca12Al14O32(CN)2: Replacing mobile oxygen ions by cyanide ions Solid State Sciences. 38: 69-78. DOI: 10.1016/J.SOLIDSTATESCIENCES.2014.09.017 |
0.058 |
|
| 2016 |
Ziaei V, Bredow T. Red and blue shift of liquid water’s excited states: A many body perturbation study The Journal of Chemical Physics. 145: 064508. DOI: 10.1063/1.4960561 |
0.058 |
|
| 2010 |
Meyer A, Sigmund E, Luppertz F, Schnakenburg G, Gadaczek I, Bredow T, Jester SS, Höger S. Syntheses and properties of thienyl-substituted dithienophenazines Beilstein Journal of Organic Chemistry. 6: 1180-1187. DOI: 10.3762/bjoc.6.135 |
0.058 |
|
| 2018 |
Eich A, Bredow T, Beck J. β-[SbI2
][AlI4
] - A Second Polymorph of Diiodidoantimony-Tetraiodido Aluminate with a Polymeric Structure Zeitschrift FüR Anorganische Und Allgemeine Chemie. 644: 1503-1507. DOI: 10.1002/ZAAC.201800221 |
0.056 |
|
| 2004 |
Bredow T, Giordano L, Cinquini F, Pacchioni G. Electronic properties of rutileTiO2ultrathin films: Odd-even oscillations with the number of layers Physical Review B. 70. DOI: 10.1103/PHYSREVB.70.035419 |
0.054 |
|
| 2010 |
Ferro N, Bredow T, Jacobsen HJ, Reinard T. Route to novel auxin: auxin chemical space toward biological correlation carriers. Chemical Reviews. 110: 4690-708. PMID 20557094 DOI: 10.1021/cr800229s |
0.054 |
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| 2012 |
Trumm C, Stang S, Eberle B, Kaifer E, Wagner N, Beck J, Bredow T, Meyerbröker N, Zharnikov M, Hübner O, Himmel H. Highly Oxidized Semiconducting Coordination Polymers - Coupled Oxidation and Coordination of Guanidine Electron Donors European Journal of Inorganic Chemistry. 2012: 3156-3167. DOI: 10.1002/EJIC.201101325 |
0.052 |
|
| 2007 |
Henzl J, Bredow T, Morgenstern K. Irreversible isomerization of the azobenzene derivate Methyl Orange on Au(1 1 1) Chemical Physics Letters. 435: 278-282. DOI: 10.1016/J.CPLETT.2006.12.096 |
0.05 |
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| 2017 |
Anke B, Bredow T, Pilarski M, Wark M, Lerch M. From Ba3Ta5O14N to LaBa2Ta5O13N2: Decreasing the optical band gap of a photocatalyst Journal of Solid State Chemistry. 246: 75-80. DOI: 10.1016/J.JSSC.2016.11.001 |
0.044 |
|
| 2010 |
Chen W, Tegenkamp C, Pfnür H, Bredow T. Color centers in NaCl by hybrid functionals Physical Review B. 82. DOI: 10.1103/PhysRevB.82.104106 |
0.04 |
|
| 2012 |
Schmidt A, Lerch M, Eufinger J, Janek J, Daniels M, Wiemhöfer H, Tranca I, Bredow T, Boysen H, Hoelzel M. Cl-Mayenit, ein Chlorid-Ionenleiter? Zeitschrift FüR Anorganische Und Allgemeine Chemie. 638: 1573-1573. DOI: 10.1002/ZAAC.201204013 |
0.04 |
|
| 2021 |
Häfner M, Bredow T. Mobility of F Centers in Alkali Halides The Journal of Physical Chemistry C. 125: 9085-9095. DOI: 10.1021/ACS.JPCC.1C00602 |
0.037 |
|
| 2006 |
Schilling H, Irran E, Wolff H, Bredow T, Dronskowski R, Lerch M. γ-TaON: A New Metastable Polymorph of Tantalum Oxynitride Zeitschrift FüR Anorganische Und Allgemeine Chemie. 632: 2136-2136. DOI: 10.1002/ZAAC.200670119 |
0.03 |
|
| 2006 |
Schilling H, Lerch M, Börger A, Becker K, Wolff H, Dronskowski R, Bredow T, Tovar M, Baehtz C. A new anatase-type phase in the system Mg–Ta–O–N Journal of Solid State Chemistry. 179: 2416-2425. DOI: 10.1016/J.JSSC.2006.04.036 |
0.029 |
|
| 2007 |
Bredow T, Lerch M. On the Anion Distribution in Zr7O8N4 Zeitschrift FüR Anorganische Und Allgemeine Chemie. 633: 2598-2602. DOI: 10.1002/ZAAC.200700281 |
0.029 |
|
| 2007 |
Bredow T, Lerch M. The Anion Distribution in Zr7O8N4 Cheminform. 38. DOI: 10.1002/CHIN.200752002 |
0.029 |
|
| 2005 |
Bredow T, Lerch M. Anion Distribution in Zr2ON2. Cheminform. 36. DOI: 10.1002/CHIN.200506003 |
0.029 |
|
| 2004 |
Bredow T, Lerch M. Anion Distribution in Zr2ON2 Zeitschrift F�R Anorganische Und Allgemeine Chemie. 630: 2262-2266. DOI: 10.1002/ZAAC.200400166 |
0.029 |
|
| 2007 |
Schilling H, Stork A, Irran E, Wolff H, Bredow T, Dronskowski R, Lerch M. γ-TaON: A Metastable Polymorph of Tantalum Oxynitride. Cheminform. 38. DOI: 10.1002/CHIN.200726022 |
0.026 |
|
| 2019 |
Thinius S, Bredow T. Spectroscopic Properties of Chalcopyrite Nanoparticles The Journal of Physical Chemistry C. 123: 3216-3225. DOI: 10.1021/ACS.JPCC.8B11875 |
0.023 |
|
| 2007 |
Schilling H, Stork A, Irran E, Wolff H, Bredow T, Dronskowski R, Lerch M. γ-TaON: eine metastabile Modifikation von Tantaloxidnitrid Angewandte Chemie. 119: 2989-2992. DOI: 10.1002/Ange.200604351 |
0.023 |
|
| 2013 |
Reimann C, Weber D, Lerch M, Bredow T. Nonstoichiometry in Bixbyite-Type Vanadium Sesquioxide The Journal of Physical Chemistry C. 117: 20164-20170. DOI: 10.1021/JP406622U |
0.02 |
|
| 2005 |
Köster AM, Bredow T. The 65th birthday of Karl Jug Theoretical Chemistry Accounts. 114: 1. DOI: 10.1007/s00214-005-0636-1 |
0.017 |
|
| 2005 |
Bredow T, Heidberg J. Karl Jug's 65th birthday Theoretical Chemistry Accounts. 114: 2-3. DOI: 10.1007/S00214-005-0637-0 |
0.014 |
|
| 2007 |
Schilling H, Stork A, Irran E, Wolff H, Bredow T, Dronskowski R, Lerch M. Gamma-TaON: a metastable polymorph of tantalum oxynitride. Angewandte Chemie (International Ed. in English). 46: 2931-4. PMID 17352441 DOI: 10.1002/anie.200604351 |
0.013 |
|
| 2013 |
Huynh TMT, Weiss F, Hai NTM, Reckien W, Bredow T, Fluegel A, Arnold M, Mayer D, Keller H, Broekmann P. On the role of halides and thiols in additive-assisted copper electroplating Electrochimica Acta. 89: 537-548. DOI: 10.1016/j.electacta.2012.10.152 |
0.011 |
|
| 2004 |
Bredow T, Lerch M. Zur Anionenverteilung in Zr2ON2 Zeitschrift FüR Anorganische Und Allgemeine Chemie. 630: 1713-1713. DOI: 10.1002/ZAAC.200470044 |
0.01 |
|
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