متابعة
Bálint Aradi
Bálint Aradi
Senior Researcher, BCCMS, University of Bremen
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عنوان
عدد مرات الاقتباسات
عدد مرات الاقتباسات
السنة
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
19482007
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
9692020
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
4132010
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
2852014
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
2852014
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
2652017
Polaronic effects in TiO calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping‏
P Deák, B Aradi, T Frauenheim‏
Physical Review B—Condensed Matter and Materials Physics 83 (15), 155207, 2011‏
2302011
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
2242012
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
2222009
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
2192011
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
1862022
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
1772014
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
1452009
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
1262001
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
1232016
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
1152015
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
942017
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
902015
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
872010
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
842016
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مقالات 1–20