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Results: 1-25 | 26-50 | 51-75 | 76-78
Results: 1-25/78
A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method
Authors: Cui, Q Elstner, M Kaxiras, E Frauenheim, T Karplus, M
Citation: Q. Cui et al., A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method, J PHYS CH B, 105(2), 2001, pp. 569-585
Approximate density-functional calculations of spin densities in large molecular systems and complex solids
Authors: Kohler, C Seifert, G Gerstmann, U Elstner, M Overhof, H Frauenheim, T
Citation: C. Kohler et al., Approximate density-functional calculations of spin densities in large molecular systems and complex solids, PHYS CHEM P, 3(23), 2001, pp. 5109-5114
On the structural and electronic properties of fluorinated carbon allotropes
Authors: Amkreutz, M Jungnickel, G Seifert, G Kohler, T Frauenheim, T
Citation: M. Amkreutz et al., On the structural and electronic properties of fluorinated carbon allotropes, NEW DIAM FR, 11(3), 2001, pp. 207-220
Quantum mechanics simulation of protein dynamics on long timescale
Authors: Liu, HY Elstner, M Kaxiras, E Frauenheim, T Hermans, J Yang, WT
Citation: Hy. Liu et al., Quantum mechanics simulation of protein dynamics on long timescale, PROTEINS, 44(4), 2001, pp. 484-489
Hydrogen storage in carbon nanotubes
Authors: Lee, SM An, KH Kim, WS Lee, YH Park, YS Seifert, G Frauenheim, T
Citation: Sm. Lee et al., Hydrogen storage in carbon nanotubes, SYNTH METAL, 121(1-3), 2001, pp. 1189-1190
Novel mechanism of hydrogen storage in carbon nanotubes
Authors: Lee, SM An, KH Lee, YH Seifert, G Frauenheim, T
Citation: Sm. Lee et al., Novel mechanism of hydrogen storage in carbon nanotubes, J KOR PHYS, 38(6), 2001, pp. 686-691
Tubular structures of siloxenes
Authors: Seifert, G Frauenheim, T Kohler, T Urbassek, HM
Citation: G. Seifert et al., Tubular structures of siloxenes, PHYS ST S-B, 225(2), 2001, pp. 393-399
Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations
Authors: Elstner, M Jalkanen, KJ Knapp-Mohammady, M Frauenheim, T Suhai, S
Citation: M. Elstner et al., Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations, CHEM PHYS, 263(2-3), 2001, pp. 203-219
Structural and vibrational properties of carbon impurities in crystalline silicon
Authors: Zhu, XY Lee, SM Kim, JY Lee, YH Chung, DC Frauenheim, T
Citation: Xy. Zhu et al., Structural and vibrational properties of carbon impurities in crystalline silicon, SEMIC SCI T, 16(5), 2001, pp. R41-R49
Absorption and luminescence spectra of electroluminescent liquid crystals with triphenylene, pyrene and perylene units
Authors: Benning, SA Hassneider, T Keuker-Baumann, S Bock, H Della Sala, F Frauenheim, T Kitzerow, HS
Citation: Sa. Benning et al., Absorption and luminescence spectra of electroluminescent liquid crystals with triphenylene, pyrene and perylene units, LIQ CRYST, 28(7), 2001, pp. 1105-1113
Raman spectroscopy: a powerful tool for characterisation of Ag/3,4,9,10-perylene-tetracarboxylic-dianhydride/GaAs heterostructures
Authors: Salvan, G Tenne, DA Kampen, TU Scholz, R Jungnickel, G Frauenheim, T Zahn, DRT
Citation: G. Salvan et al., Raman spectroscopy: a powerful tool for characterisation of Ag/3,4,9,10-perylene-tetracarboxylic-dianhydride/GaAs heterostructures, APPL SURF S, 179(1-4), 2001, pp. 113-117
Application of an approximate density-functional method to sulfur containing compounds
Authors: Niehaus, TA Elstner, M Frauenheim, T Suhai, S
Citation: Ta. Niehaus et al., Application of an approximate density-functional method to sulfur containing compounds, J MOL ST-TH, 541, 2001, pp. 185-194
Structure and elastic properties of amorphous silicon carbon nitride films- art. no. 165305
Authors: Lehmann, G Hess, P Wu, JJ Wu, CT Wong, TS Chen, KH Chen, LC Lee, HY Amkreutz, M Frauenheim, T
Citation: G. Lehmann et al., Structure and elastic properties of amorphous silicon carbon nitride films- art. no. 165305, PHYS REV B, 6416(16), 2001, pp. 5305
Response of C-60 and C-n to ultrashort laser pulses - art. no. 153105
Authors: Torralva, B Niehaus, TA Elstner, M Suhai, S Frauenheim, T Allen, RE
Citation: B. Torralva et al., Response of C-60 and C-n to ultrashort laser pulses - art. no. 153105, PHYS REV B, 6415(15), 2001, pp. 3105
Theoretical study of a body-centered-tetragonal phase of carbon nitride - art. no. 094107
Authors: Kim, E Chen, CF Kohler, T Elstner, M Frauenheim, T
Citation: E. Kim et al., Theoretical study of a body-centered-tetragonal phase of carbon nitride - art. no. 094107, PHYS REV B, 6409(9), 2001, pp. 4107
Theoretical investigation of carbon defects and diffusion in alpha-quartz - art. no. 085333
Authors: Kohler, C Hajnal, Z Deak, P Frauenheim, T Suhai, S
Citation: C. Kohler et al., Theoretical investigation of carbon defects and diffusion in alpha-quartz - art. no. 085333, PHYS REV B, 6408(8), 2001, pp. 5333
Atomic-scale characterization of boron diffusion in silicon - art. no. 075207
Authors: Alippi, P Colombo, L Ruggerone, P Sieck, A Seifert, G Frauenheim, T
Citation: P. Alippi et al., Atomic-scale characterization of boron diffusion in silicon - art. no. 075207, PHYS REV B, 6407(7), 2001, pp. 5207
Band structure and optical properties of germanium sheet polymers - art. no. 033311
Authors: Hajnal, Z Vogg, G Meyer, LJP Szucs, B Brandt, MS Frauenheim, T
Citation: Z. Hajnal et al., Band structure and optical properties of germanium sheet polymers - art. no. 033311, PHYS REV B, 6403(3), 2001, pp. 3311
Electronic band structure and intermolecular interaction in substituted thiophene polymorphs - art. no. 233204
Authors: Widany, J Daminelli, G Di Carlo, A Lugli, P Jungnickel, G Elstner, M Frauenheim, T
Citation: J. Widany et al., Electronic band structure and intermolecular interaction in substituted thiophene polymorphs - art. no. 233204, PHYS REV B, 6323(23), 2001, pp. 3204
Tubular structures of silicon - art. no. 193409
Authors: Seifert, G Kohler, T Urbassek, HM Hernandez, E Frauenheim, T
Citation: G. Seifert et al., Tubular structures of silicon - art. no. 193409, PHYS REV B, 6319(19), 2001, pp. 3409
Growth of (110) diamond using pure dicarbon - art. no. 165414
Authors: Sternberg, M Kaukonen, M Nieminen, RM Frauenheim, T
Citation: M. Sternberg et al., Growth of (110) diamond using pure dicarbon - art. no. 165414, PHYS REV B, 6316(16), 2001, pp. 5414
Simulations of diamond nucleation in carbon fullerene cores - art. no. 081402
Authors: Astala, R Kaukonen, M Nieminen, RM Jungnickel, G Frauenheim, T
Citation: R. Astala et al., Simulations of diamond nucleation in carbon fullerene cores - art. no. 081402, PHYS REV B, 6308(8), 2001, pp. 1402
Tight-binding approach to time-dependent density-functional response theory - art. no. 085108
Authors: Niehaus, TA Suhai, S Della Sala, F Lugli, P Elstner, M Seifert, G Frauenheim, T
Citation: Ta. Niehaus et al., Tight-binding approach to time-dependent density-functional response theory - art. no. 085108, PHYS REV B, 6308(8), 2001, pp. 5108
Tubular structures of germanium
Authors: Seifert, G Kohler, T Hajnal, Z Frauenheim, T
Citation: G. Seifert et al., Tubular structures of germanium, SOL ST COMM, 119(12), 2001, pp. 653-657
Dislocation related photoluminescence in silicon - art. no. 187404
Authors: Blumenau, AT Jones, R Oberg, S Briddon, PR Frauenheim, T
Citation: At. Blumenau et al., Dislocation related photoluminescence in silicon - art. no. 187404, PHYS REV L, 8718(18), 2001, pp. 7404
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