Publications of Viktor Atalla

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

Atalla, V.; Zhang, I. Y.; Hofmann, O. T.; Ren, X.; Rinke, P.; Scheffler, M.: 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)

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

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

Smith, S. C.; Yoon, M.; Park, C.; Atalla, V.; Scheffler, M.: 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)

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

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

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

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

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

Atalla, V.: Density-functional theory and beyond for organic electronic materials. Dissertation, Technische Universität, Berlin (2013)