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Results: 1-19 |
Results: 19
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
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
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
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
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
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
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
Tetragonal crystalline carbon nitrides: Theoretical predictions
Authors: Kim, E Chen, CF Kohler, T Elstner, M Frauenheim, T
Citation: E. Kim et al., Tetragonal crystalline carbon nitrides: Theoretical predictions, PHYS REV L, 86(4), 2001, pp. 652-655
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
Authors: Elstner, M Hobza, P Frauenheim, T Suhai, S Kaxiras, E
Citation: M. Elstner et al., Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment, J CHEM PHYS, 114(12), 2001, pp. 5149-5155
A self-consistent charge density-functional based tight-binding method forpredictive materials simulations in physics, chemistry and biology
Authors: Frauenheim, T Seifert, G Elstner, M Hajnal, Z Jungnickel, G Porezag, D Suhai, S Scholz, R
Citation: T. Frauenheim et al., A self-consistent charge density-functional based tight-binding method forpredictive materials simulations in physics, chemistry and biology, PHYS ST S-B, 217(1), 2000, pp. 41-62
A self-consistent charge density-functional based tight-binding scheme forlarge biomolecules
Authors: Elstner, M Frauenheim, T Kaxiras, E Seifert, G Suhai, S
Citation: M. Elstner et al., A self-consistent charge density-functional based tight-binding scheme forlarge biomolecules, PHYS ST S-B, 217(1), 2000, pp. 357-376
DFT studies on helix formation in N-acetyl-(L-alanyl)(n)-N '-methylamide for n=1-20
Authors: Elstner, M Jalkanen, KJ Knapp-Mohammady, M Frauenheim, T Suhai, S
Citation: M. Elstner et al., DFT studies on helix formation in N-acetyl-(L-alanyl)(n)-N '-methylamide for n=1-20, CHEM PHYS, 256(1), 2000, pp. 15-27
Resonant Raman spectroscopy of 3,4,9,10-perylene-tetracarboxylic-dianhydride epitaxial films
Authors: Scholz, R Kobitski, AY Kampen, TU Schreiber, M Zahn, DRT Jungnickel, G Elstner, M Sternberg, M Frauenheim, T
Citation: R. Scholz et al., Resonant Raman spectroscopy of 3,4,9,10-perylene-tetracarboxylic-dianhydride epitaxial films, PHYS REV B, 61(20), 2000, pp. 13659-13669
Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and of N-acetyl-(L-Ala)(n) N '-methylamide helices in water solution
Authors: Han, WG Elstner, M Jalkanen, KJ Frauenheim, T Suhai, S
Citation: Wg. Han et al., Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and of N-acetyl-(L-Ala)(n) N '-methylamide helices in water solution, INT J QUANT, 78(6), 2000, pp. 459-479
Pro- and antioxidative properties of cortical tissue preparations from human brain exhibiting MMDA-receptor characteristics
Authors: Elstner, M Denke, A Gsell, W Elstner, EF Riederer, P Gerlach, M
Citation: M. Elstner et al., Pro- and antioxidative properties of cortical tissue preparations from human brain exhibiting MMDA-receptor characteristics, Z NATURFO C, 54(5-6), 1999, pp. 438-445
A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N '-methyl amide: VA andVCD spectra
Authors: Bohr, HG Jalkanen, KJ Elstner, M Frimand, K Suhai, S
Citation: Hg. Bohr et al., A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N '-methyl amide: VA andVCD spectra, CHEM PHYS, 246(1-3), 1999, pp. 13-36
Reconstructions of the Si-terminated (100) surface in beta-SiC: A theoretical study
Authors: Gutierrez, R Haugk, M Elsner, J Jungnickel, G Elstner, M Sieck, A Frauenheim, T Porezag, D
Citation: R. Gutierrez et al., Reconstructions of the Si-terminated (100) surface in beta-SiC: A theoretical study, PHYS REV B, 60(3), 1999, pp. 1771-1776
Risultati: 1-19 |