Items where Author is "Frauenheim, T."

Article

Hourahine, B. and Aradi, B. and Blum, V. and Bonafe, F. and Buccheri, A. and Camacho, C. and Cevallos, C. and Deshaye, M. Y. and Dumitrica, T. and Dominguez, A. and Ehlert, S. and Elstner, M. and van der Heide, T. and Hermann, J. and Irle, S. and Kranz, J. J. and Koehler, C. and Kowalczyk, T. and Kubar, T. and Lee, I. S. and Lutsker, V. and Maurer, R. J. and Min, S. K. and Mitchell, I. and Negre, C. and Niehaus, T. A. and Niklasson, A. M. N. and Page, A. J. and Pecchia, A. and Penazzi, G. and Persson, M. P. and Rezac, J. and Sanchez, C. G. and Sternberg, M. and Stoehr, M. and Stuckenberg, F. and Tkatchenko, A. and Yu, V. W. -z. and Frauenheim, T. (2020) DFTB plus , a software package for efficient approximate density functional theory based atomistic simulations. JOURNAL OF CHEMICAL PHYSICS, 152 (12): 124101. ISSN 0021-9606, 1089-7690

Dominguez, A. and Niehaus, T. A. and Frauenheim, T. (2015) Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method. JOURNAL OF PHYSICAL CHEMISTRY A, 119 (14). pp. 3535-3544. ISSN 1089-5639

Freitag, J. and Dominguez, A. and Niehaus, T. A. and Huelsewig, A. and Dillert, R. and Frauenheim, T. and Bahnemann, D. W. (2015) Nitrogen(II) Oxide Charge Transfer Complexes on TiO2: A New Source for Visible-Light Activity. JOURNAL OF PHYSICAL CHEMISTRY C, 119 (9). pp. 4488-4501. ISSN 1932-7447

Dominguez, A. and Aradi, B. and Frauenheim, T. and Lutsker, V. and Niehaus, T. A. (2013) Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (11). pp. 4901-4914. ISSN 1549-9618, 1549-9626

Dou, K. P. and Fan, W. and Niehaus, T. A. and Frauenheim, T. and Wang, C. L. and Zhang, X. H. and Zhang, R. Q. (2011) Electron Transport Suppression from Tip-pi State Interaction on Si(100)-2 x 1 Surfaces. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7 (3). pp. 707-712. ISSN 1549-9618, 1549-9626