DFTB+, a sparse matrix-based implementation of the DFTB method B Aradi, B Hourahine, T Frauenheim
The Journal of Physical Chemistry A 111 (26), 5678-5684, 2007
1944 2007 DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ...
The Journal of Chemical Physics 152 (12), 124101, 2020
979 2020 Accurate defect levels obtained from the HSE06 range-separated hybrid functional P Deák, B Aradi, T Frauenheim, E Janzén, A Gali
Physical Review B—Condensed Matter and Materials Physics 81 (15), 153203, 2010
417 2010 Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects P Deák, B Aradi, M Kaviani, T Frauenheim, A Gali
Physical Review B 89 (7), 075203, 2014
283 2014 Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects P Deák, B Aradi, M Kaviani, T Frauenheim, A Gali
Physical Review B 89 (7), 075203, 2014
283 2014 Choosing the correct hybrid for defect calculations: A case study on intrinsic carrier trapping in P Deák, Q Duy Ho, F Seemann, B Aradi, M Lorke, T Frauenheim
Physical Review B 95 (7), 075208, 2017
268 2017 Polaronic effects in TiO P Deák, B Aradi, T Frauenheim
Physical Review B—Condensed Matter and Materials Physics 83 (15), 155207, 2011
230 2011 Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO P Deák, B Aradi, T Frauenheim
Physical Review B—Condensed Matter and Materials Physics 86 (19), 195206, 2012
223 2012 An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium G Dolgonos, B Aradi, NH Moreira, T Frauenheim
Journal of Chemical Theory and Computation 6 (1), 266-278, 2009
223 2009 Band lineup and charge carrier separation in mixed rutile-anatase systems P Deák, B Aradi, T Frauenheim
The Journal of Physical Chemistry C 115 (8), 3443-3446, 2011
212 2011 DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ...
Physical Chemistry Chemical Physics 24 (47), 28700-28781, 2022
188 2022 Proper surface termination for luminescent near-surface NV centers in diamond M Kaviani, P Deák, B Aradi, T Frauenheim, JP Chou, A Gali
Nano letters 14 (8), 4772-4777, 2014
175 2014 Toward an accurate density-functional tight-binding description of zinc-containing compounds NH Moreira, G Dolgonos, B Aradi, AL da Rosa, T Frauenheim
Journal of Chemical Theory and Computation 5 (3), 605-614, 2009
144 2009 Ab initio density-functional supercell calculations of hydrogen defects in cubic SiC B Aradi, A Gali, P Deák, JE Lowther, NT Son, E Janzén, WJ Choyke
Physical Review B 63 (24), 245202, 2001
127 2001 Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID S Pal, DJ Trivedi, AV Akimov, B Aradi, T Frauenheim, OV Prezhdo
Journal of chemical theory and computation 12 (4), 1436-1448, 2016
123 2016 SCC‐DFTB parameters for simulating hybrid gold‐thiolates compounds A Fihey, C Hettich, J Touzeau, F Maurel, A Perrier, C Köhler, B Aradi, ...
Journal of computational chemistry 36 (27), 2075-2087, 2015
118 2015 Time-dependent extension of the long-range corrected density functional based tight-binding method JJ Kranz, M Elstner, B Aradi, T Frauenheim, V Lutsker, AD Garcia, ...
Journal of Chemical Theory and Computation 13 (4), 1737-1747, 2017
94 2017 Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method V Lutsker, B Aradi, TA Niehaus
The Journal of chemical physics 143 (18), 184107, 2015
88 2015 The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations CM Maupin, B Aradi, GA Voth
The Journal of Physical Chemistry B 114 (20), 6922-6931, 2010
88 2010 Water splitting and the band edge positions of TiO2 P Deák, J Kullgren, B Aradi, T Frauenheim, L Kavan
Electrochimica Acta 199, 27-34, 2016
83 2016 
Thomas FrauenheimProfessor für Computational Materials ScienceEmail được xác minh tại bccms.uni-bremen.de
