Entries of Frauenheim, Th. on the publication server

Dominguez, A., Niehaus, Thomas A. and Frauenheim, Th. (2015) Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method. The Journal of Physical Chemistry A 119, p. 3535. Fulltext not available.

Wehling, Tim O., Grundkötter-Stock, Bernhard, Aradi, B., Frauenheim, Th. and Niehaus, Thomas A. (2014) Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene. Physical Review B (PRB) 90, 085422.

Dominguez, A., Aradi, B., Frauenheim, Th., Lutsker, Vitalij and Niehaus, Thomas A. (2013) Extensions of the time-dependent density functional based tight-binding approach. J. Chem. Theory Comput. 9, p. 4901. Fulltext not available.

Oppenländer, Christian, Korff, Björn, Frauenheim, Th. and Niehaus, Thomas A. (2013) Atomistic modeling of dynamical quantum transport. Phys. Status Solidi B 250, p. 2349. (Submitted) Fulltext not available.

Zhang, R. Q., De Sarkar, Abir, Niehaus, Thomas A. and Frauenheim, Th. (2012) Excited state properties of Si quantum dots. phys. status solidi b 249, p. 401. Fulltext not available.

Grundkötter-Stock, Bernhard, Bezugly, Viktor, Kunstmann, Jens, Cuniberti, Gianaurelio, Frauenheim, Th. and Niehaus, Thomas A. (2012) SCC-DFTB parameterization for boron and boranes. J. Chem. Theory Comput. 8, p. 1153. (In Press) Fulltext not available.

Wang, Y., Yam, C. Y., Chen, G. H., Frauenheim, Th. and Niehaus, Thomas A. (2011) An efficient method for quantum transport simulations in the time domain. Chem. Phys. 391, pp. 69-77.

Yam, C. Y., Zheng, X., Chen, G. H., Wang, Y., Frauenheim, Th. and Niehaus, Thomas A. (2011) Time-dependent versus static quantum transport simulations beyond linear response. Phys. Rev. B 83, p. 245448. Fulltext not available.

Wang, Y., Zhang, R. Q., Frauenheim, Th. and Niehaus, Thomas A. (2009) Atomistic simulations of self-trapped exciton formation in silicon nanostructures: The transition from quantum dots to nanowires. J. Phys. Chem. C 113, p. 12935. Fulltext not available.

He, M. X., Zhang, R. Q., Niehaus, Thomas A., Frauenheim, Th. and Lee, S. T. (2009) Sensitivity of hydrogenated silicon nanodot on small polar molecules. J. Theo. & Comp. Chem. 8, pp. 299-316. Fulltext not available.

Li, Q. S., Zhang, R. Q., Lee, S. T., Niehaus, Thomas A. and Frauenheim, Th. (2008) Amine-capped silicon quantum dots. Appl. Phys. Lett. 92, 053107. Fulltext not available.

Wang, X., Zhang, R. Q., Lee, S. T., Frauenheim, Th. and Niehaus, Thomas A. (2008) Anomalous Size Dependence of the Photoluminescence in reconstructed Silicon Nanoparticles. Appl. Phys. Lett. 93, p. 243120. Fulltext not available.

Gagliardi, A., Romano, G., Pecchia, A., Di Carlo, A., Frauenheim, Th. and Niehaus, Thomas A. (2008) Electron-phonon scattering in molecularelectronics: from inelastic electron tunnelling spectroscopy to heating effects. New J. Phys. 10, 065020. Fulltext not available.

Li, Q. S., Zhang, R. Q., Lee, S. T., Niehaus, Thomas A. and Frauenheim, Th. (2008) Optimal Surface Functionalization of Silicon Quantum Dots. J. Chem. Phys. 128, p. 244714. Fulltext not available.

Schulze, G., Franke, K. J., Gagliardi, A., Romano, G., Lin, C., Da Rosa, A., Niehaus, Thomas A., Frauenheim, Th., Di Carlo, A., Pecchia, A. and Pascual, J. I. (2008) Resonant Electron Heating and Molecular Phonon Cooling in Single C(₆₀) Junctions. Phys. Rev. Lett. 100, p. 136801. Fulltext not available.

Heringer, D., Niehaus, Thomas A., Wanko, M. and Frauenheim, Th. (2007) Analytical excited state forces for the time-dependent density-functional tight-binding method [Erratum: 33, 593 (2012)]. J. Comp. Chem. 28, pp. 2589-2601. Fulltext not available.

Wang, X., Zhang, R. Q., Niehaus, Thomas A. and Frauenheim, Th. (2007) Excited state properties of allylamine-capped silicon quantum dots. J. Phys. Chem. C 111, p. 2394. Fulltext not available.

Lin, C. S., Zhang, R. Q., Niehaus, Thomas A. and Frauenheim, Th. (2007) Geometric and electronic structures of carbon nanotubes adsorbed with flavin adenine dinucleotide: A theoretical study. J. Phys. Chem. C 111, p. 4069. Fulltext not available.

Wang, X., Zhang, R. Q., Niehaus, Thomas A., Frauenheim, Th. and Lee, S. T. (2007) Hydrogenated silicon nanoparticles relaxed in excited states. J. Phys. Chem. C 111, p. 12588. Fulltext not available.

Wang, F., Yam, C. Y., Chen, G. H., Wang, X. J., Fan, K., Niehaus, Thomas A. and Frauenheim, Th. (2007) Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems. Phys. Rev. B 76, 045114. Fulltext not available.

Hourahine, B., Sanna, S., Aradi, B., Köhler, C., Niehaus, Thomas A. and Frauenheim, Th. (2007) Self-Interaction and Strong Correlation in DFTB. J. Phys. Chem. A 111, p. 5671. Fulltext not available.

Feng, C., Zhang, R. Q., Dong, S. L., Niehaus, Thomas A. and Frauenheim, Th. (2007) Signatures in vibrational spectra of ice nanotubes revealed by a density functional tight binding method. J. Phys. Chem. C 111, p. 14131. Fulltext not available.

Li, Q. S., Zhang, R. Q., Niehaus, Thomas A., Frauenheim, Th. and Lee, S. T. (2007) Stabilizing excited-state silicon nanoparticles by surface oxidation. Appl. Phys. Lett. 91, 043106. Fulltext not available.

Li, Q. S, Zhang, R. Q., Niehaus, Thomas A., Frauenheim, Th. and Lee, S. T. (2007) Theoretical studies on optical and electronic properties of propionic-acid-terminated silicon quantum dots. J. Chem. Theo. Comput. 3, p. 1518. Fulltext not available.

Wang, X., Zhang, R. Q., Lee, S. T., Niehaus, Thomas A. and Frauenheim, Th. (2007) Unusual size dependence of the optical emission gap in small hydrogenated silicon nanoparticles. Appl. Phys. Lett. 90, p. 123116. Fulltext not available.

Lin, C. S., Zhang, R. Q., Lee, C. S., Niehaus, Thomas A. and Frauenheim, Th. (2006) Geometric and excited-state properties of 1,4-bis(benzothiazolylvinyl) benzeneinteracting with 2,2',2''-(1,3,5-phenylene)tris[1-phenyl-1H-benzimidazole] studied by a density-functional tight-binding method. J. Phys. Chem. B 110, p. 20847. Fulltext not available.

Simdyankin, S. I., Niehaus, Thomas A., Natarajan, G., Frauenheim, Th. and Elliott, S. R. (2005) A new type of charged defects in amorphous chalcogenids. Phys. Rev. Lett. 94, 086401. Fulltext not available.

Pecchia, A., Di Carlo, A., Gagliardi, A., Niehaus, Thomas A. and Frauenheim, Th. (2005) Atomistic Simulation of the Electronic Transport in Organic Nanostructures: Electron-Phonon and Electron-Electron Interactions. J. Comput. Electron. 4 (1-2), p. 79. Fulltext not available.

Niehaus, Thomas A., Heringer, D., Torralva, B. and Frauenheim, Th. (2005) Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics. Eur. Phys. J. D 35, p. 467. Fulltext not available.

Niehaus, Thomas A., Rohlfing, M., Della Sala, F., Di Carlo, A. and Frauenheim, Th. (2005) Quasiparticle energies for large molecules: a tight-binding GW approach. Phys. Rev. A 71, 022508. Fulltext not available.

Simdyankin, S. I., Elliott, S. R., Niehaus, Thomas A. and Frauenheim, Th. (2004) Effect of Defects in Amorphous Chalcogenides on the Atomic Structure and Localization of Electronic Eigenstates. In: Vincenzini, P. and Lami, A. and Zerbetto, F., (eds.) UNSPECIFIED Techna Group s.r.l., Fraenza, Italy, p. 149. Fulltext not available.

Niehaus, Thomas A., Di Carlo, A. and Frauenheim, Th. (2004) Effect of self-consistency and electron correlation on the spatial extension of bipolaronic defects. Organic Electronics 5, p. 167. Fulltext not available.

Simdyankin, S. I., Elliott, S. R., Hajnal, Z., Niehaus, Thomas A. and Frauenheim, Th. (2004) Simulation of the physical properties of the chalcogenide glass As(₂)S(₃) using a density-functional based tight-binding method. Phys. Rev. B 69, p. 144202. Fulltext not available.

Abdali, S., Niehaus, Thomas A., Jalkanen, K. J., Cao, X., Nafie, L. A., Frauenheim, Th., Suhai, S. and Bohr, H. (2003) Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin. Phys. Chem. Chem. Phys. 5, p. 1295. Fulltext not available.

Frauenheim, Th., Seifert, G., Elstner, M., Niehaus, Thomas A., Köhler, C., Amkreutz, M., Sternberg, M., Hajnal, Z., Di Carlo, A. and Suhai, S. (2002) Atomistic simulations of complex materials: ground-state and excited-state properties. J. Phys.: Condens. Matter 14, p. 3015. Fulltext not available.

Niehaus, Thomas A., Elstner, M., Frauenheim, Th. and Suhai, S. (2001) Application of an approximate density-functional method to sulphur containing compounds. J. Mol. Struc., THEOCHEM 541, p. 185. Fulltext not available.

Torralva, B., Niehaus, Thomas A., Allen, R. E., Elstner, M., Frauenheim, Th. and Suhai, S. (2001) Response of C(₆₀) and C(_n) to ultrashort laser pulses. Phys. Rev. B 64, p. 153105. Fulltext not available.

Niehaus, Thomas A., Suhai, S., Della Sala, F., Lugli, P., Elstner, M., Seifert, G. and Frauenheim, Th. (2001) Tight-binding approach to time-dependent density-functional response theory. Phys. Rev. B 63, 085108. Fulltext not available.