DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method von Aradi, B, Hourahine, B, Frauenheim, Th

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Hybrid Density Functional Calculations of Formic Acid on Anatase TiO2(101) Surfaces von Kou, L, Frauenheim, Th, Rosa, A. L, Lima, E. N

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A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te) von Saha, Supriya, Pal, Sougata, Sarkar, Pranab, Rosa, A. L., Frauenheim, Th

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First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces von Dominguez, A., Lorke, M., Schoenhalz, A. L., Rosa, A. L., Frauenheim, Th, Rocha, A. R., Dalpian, G. M.

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Oxygen vacancy diffusion in bare ZnO nanowires von Deng, Bei, Luisa da Rosa, Andreia, Frauenheim, Th, Xiao, J. P, Shi, X. Q, Zhang, R. Q, Van Hove, Michel A

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Tight-binding approach to time-dependent density-functional response theory von Niehaus, T. A., Suhai, S., Della Sala, F., Lugli, P., Elstner, M., Seifert, G., Frauenheim, Th

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Unusual size dependence of the optical emission gap in small hydrogenated silicon nanoparticles von Wang, X., Zhang, R. Q., Lee, S. T., Niehaus, T. A., Frauenheim, Th

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The Mechanism of Diamond Nucleation from Energetic Species von Lifshitz, Y., Th. Köhler, Th. Frauenheim, Guzmann, I., Hoffman, A., Zhang, R. Q., Zhou, X. T., Lee, S. T.

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Structures and energetics of hydrogen-terminated silicon nanowire surfaces von Zhang, R Q, Lifshitz, Y, Ma, D D D, Zhao, Y L, Frauenheim, Th, Lee, S T, Tong, S Y

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Toward Theoretical Analyis of Long-Range Proton Transfer Kinetics in Biomolecular Pumps von König, P. H, Ghosh, N, Hoffmann, M, Elstner, M, Tajkhorshid, E, Frauenheim, Th, Cui, Q

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A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology von Frauenheim, Th, Seifert, G., Elsterner, M., Hajnal, Z., Jungnickel, G., Porezag, D., Suhai, S., Scholz, R.

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Analytical excited state forces for the time-dependent density-functional tight-binding method [J. Comp. Chem. 28, 2589] von Heringer, D., Niehaus, T. A., Wanko, M., Frauenheim, Th

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Simulation of Water Cluster Assembly on a Graphite Surface von Lin, C. S, Zhang, R. Q, Lee, S. T, Elstner, M, Frauenheim, Th, Wan, L. J

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Theoretical study of vacancy diffusion and vacancy-assisted clustering of antisites in SiC von Rauls, E., Frauenheim, Th, Gali, A., Deák, P.

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Self-Interaction and Strong Correlation in DFTB von Hourahine, B, Sanna, S, Aradi, B, Köhler, C, Niehaus, Th, Frauenheim, Th

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Formation and annealing of nitrogen-related complexes in SiC von Gerstmann, U., Rauls, E., Frauenheim, Th, Overhof, H.

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N-doped ZnO nanowires: Surface segregation, the effect of hydrogen passivation and applications in spintronics von Xu, Hu, Rosa, A. L., Frauenheim, Th, Zhang, R. Q.

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Prediction of energetically optimal single-walled carbon nanotubes for hydrogen physisorption von Fan, W. J., Zhang, R. Q., Teo, Boon K., Aradi, B., Frauenheim, Th

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Anomalous size dependence of the luminescence in reconstructed silicon nanoparticles von Wang, X., Zhang, R. Q., Lee, S. T., Frauenheim, Th, Niehaus, T. A.

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A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules von Elstner, M., Frauenheim, Th, Kaxiras, E., Seifert, G., Suhai, S.

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