KIFF Database - Density Functional based Tight Binding
Last updated : 2018. 2. 6
*Developed date without DOI
ID
Description Elements Author
*Published
DOI Download
101 DFTB3 files for bio and organic molecules Br, C, Ca, Cl, F, H, I, K, Mg, N, Na, O, P, S, Zn M. Elstner et al. 2015-12-09
102 alumina (bulk, surface), gibbsite (bulk, surfaces, clusters) Al, O, H G. Seifert et al. 2005-12-31
103 Imogilite nanotubes Al, Si, O, H G. Seifert et al. 2007-12-31
104 Zeolites Cu, Si, Al, Na, O, H G. Seifert et al.(TU Dresden) 2008-12-31
105 Phosponic acids on alumina Al, O, P, C, H G. Seifert et al.(TU Dresden) 2008-12-31
106 phosphonic acids on titania (rutile, anatase) Ti, O, P, C, H G. Seifert et al.(TU Dresden) 2009-12-31
107 DNA@TiO2 tubes Ti, P, O, N, C, H G. Seifert et al.(TU Dresden) 2009-12-31
108 COFs B, O, C, H G. Seifert et al.(TU Dresden) 2010-12-31
109 SCC files for bio or organic molecules H, C, N, O, S, P T. Frauenheim et al. 2011-12-31
110 SCC files for solids and surfaces Si, F, O, N, C, H, Fe T. Frauenheim et al. 2006-12-31
148 3ob:freq-1-2 C, N, O M. Elstner's group 2014-12-31
149 3ob:hhmod-1-2 H M. Elstner's group 2012-12-31
150 3ob:nhmod-1-2 N, H M. Elstner's group 2012-12-31
151 3ob:ophyd-1-2 O, P M. Elstner's group 2014-12-31
152 auorg-1-1 C, N, O, S, Au Frauenheim's group 2015-12-31
153 borg B, C, N, O, S, H Frauenheim's group 2012-12-31
154 calc-0-1 As, S, H Frauenheim's group 2004-12-31
155 halorg F, Cl, Br, I, C, N, O, H M. Elstner's group 2013-12-31
156 hyb Ag, C, O, H Frauenheim's group 2004-12-31
157 magsil Mg, Si, O, H G. Seifert's group 2009-12-31
158 miomod:hh-0-1 H Frauenheim's group 1998-12-31
159 miomod:nh-0-1 N, H M. Elstner's group 2004-12-27
160 siband Si, O, H Frauenheim's group 2014-12-31
161 tiorg Ti, H, C, N, O, S Frauenheim's group 2010-12-31
162 trans3d-0-1 Co, Fe, Sc, Ni, Ti, C, N, O, H Frauenheim's group 2007-12-31
163 rare N, Eu, Ga Frauenheim's group 2007-12-31
164 znorg Zn, C, H, N, O, S Frauenheim's group 2009-12-31
171 InP In, P Seung Mi Lee 2018-11-23
Supported by NRF Nano Materials Technology Development Program of Korea