Αποτελέσματα 1 έως 13 από 13
| Τύπος | Ημερομηνία | Τίτλος | Δημιουργός | Πλήρες κείμενο |
| 2008 | Codoping: A possible pathway for inducing ferromagnetism in ZnO | Λαθιωτάκης, Νεκτάριος N.; Andriotis, Antonis N.; Menon, Madhu | |
| 2009 | Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems | Helbig, N.; Λαθιωτάκης, Νεκτάριος N.; Gross, E. K. U. | |
| 2009 | A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems | Λαθιωτάκης, Νεκτάριος N.; Helbig, N.; Zacarias, A.; Gross, E. K. U. | |
| 2009 | Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas | Λαθιωτάκης, Νεκτάριος N.; Sharma, S.; Dewhurst, J. K.; Eich, F. G.; Marques, M. A. L.; Gross, E. K. U. | |
| 2009 | Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods | Kerkines, Ioannis S. K.; Πετσαλάκης, Ιωάννης Δ.; Θεοδωρακοπούλου, Γιαννούλα; Klopper, Wim | |
| 2010 | Theoretical investigation of the interaction of CH4 with Al-2 and Al-3 neutral and charged clusters | Alexandrou, E. I.; Gross, A.; Μπακάλης, Ναούμ Χ. | |
| 2011 | Fractional spin in reduced density-matrix functional theory | Helbig, N.; Θεοδωρακοπούλου, Γιαννούλα; Λαθιωτάκης, Νεκτάριος N. | |
| 2011 | Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems | Kirtman, Bernard; Lacivita, Valentina; Dovesi, Roberto; Ραϊς, Χεριμπέρτ | |
| 2017 | Structural deformations of two-dimensional planar structures under uniaxial strain: The case of graphene | Fthenakis Z.G.; Lathiotakis N.N. | |
| 2023 | Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation | Avramopoulos, Aggelos; Reis, Heribert; Τζέλη, Δήμητρα; Zaleśny, Robert; Παπαδόπουλος, Μάνθος Γ. | |
| 2024 | A Critical Look at Density Functional Theory in Chemistry: Untangling Its Strengths and Weaknesses | Zois, Konstantinos P.; Tzeli, Demeter | |
| 2024 | Chalcogen Doping in SnO2: A DFT Investigation of Optical and Electronic Properties for Enhanced Photocatalytic Applications | Kelaidis, Nikolaos; Panayiotatos, Yerassimos; Chroneos, Alexander | |
| 2024 | Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe-2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2-,3-,4-, [Fe2S2(SCys)4]2-, [Fe2S2(S-p-tol)4]2-, and [Fe2S2(S-o-xyl)4]2- Complexes | Tzeli, Demeter ; Golub, Pavlo; Brabec, Jiri; Matoušek, Mikuláš; Pernal, Katarzyna; Veis, Libor; Raugei, Simone; Xantheas, Sotiris S | |
