Publications of Viktor Atalla

C. Park, V. Atalla, S. Smith and M. Moon: Understanding the Charge Transfer at the Interface of Electron Donors and Acceptors: TTF−TCNQ as an Example. ACS Applied Materials and Interfaces 9 (32), 27266–27272 (2017).

V. Atalla, I.Y. Zhang, O.T. Hofmann, X. Ren, P. Rinke and M. Scheffler: Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation. Physical Review B 94 (3), 035140 (2016).

F. Knuth, C. Carbogno, V. Atalla, V. Blum and M. Scheffler: All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications 190, 33–50 (2015).

F. Caruso, V. Atalla, X. Ren, A. Rubio, M. Scheffler and P. Rinke: First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory. Physical Review B 90 (8), 085141 (2014).

S.C. Smith, M. Yoon, C. Park, V. Atalla and M. Scheffler: Understanding charge-transfer phenomena in a canonical electron donor-acceptor complex: Tetrathiafulvalene (TTF)-Tetracyanoquinodimethane (TCNQ). Abstracts of Papers of the American Chemical Society 247, Enfl 349 (2014).

O.T. Hofmann, V. Atalla, N. Moll, P. Rinke and M. Scheffler: Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory. New Journal of Physics 15 (12), 123028 (2013).

V. Atalla, M. Yoon, F. Caruso, P. Rinke and M. Scheffler: Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach. Physical Review B 88 (16), 165122 (2013).

N. Marom, R.A. DiStasio, V. Atalla, S.V. Levchenko, A. Reilly, J.R. Chelikowsky, L. Leiserowitz and A. Tkatchenko: Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angewandte Chemie International Edition 52 (26), 6629–6632 (2013).

N. Marom, R.A. DiStasio, V. Atalla, S.V. Levchenko, A. Reilly, J.R. Chelikowsky, L. Leiserowitz and A. Tkatchenko: Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angewandte Chemie 125 (26), 6761–6764 (2013).

E. Malic, C. Weber, M. Richter, V. Atalla, T. Klamroth, P. Saalfrank, S. Reich and A. Knorr: Microscopic Model of the Optical Absorption of Carbon Nanotubes Functionalized with Molecular Spiropyran Photoswitches. Physical Review Letters 106 (9), 097401 (2011).

V. Atalla: Density-functional theory and beyond for organic electronic materials. Technische Universität Berlin