| 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 |
|
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