| 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 | 1865 | 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 | 804 | 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 81 (15), 153203, 2010 | 378 | 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 | 264 | 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 | 264 | 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 | 235 | 2017 |
| Polaronic effects in TiO 2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping P Deák, B Aradi, T Frauenheim Physical Review B 83 (15), 155207, 2011 | 215 | 2011 |
| 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 | 211 | 2009 |
| Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2 P Deák, B Aradi, T Frauenheim Physical Review B 86 (19), 195206, 2012 | 210 | 2012 |
| 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 | 208 | 2011 |
| 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 | 167 | 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 | 137 | 2009 |
| 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 | 132 | 2022 |
| 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 | 123 | 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 | 118 | 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 | 106 | 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 | 87 | 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 | 87 | 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 | 87 | 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 | 76 | 2016 |
Thomas FrauenheimProfessor für Computational Materials Science在 bccms.uni-bremen.de 的电子邮件经过验证
