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Materials (Basel, Switzerland)|September 13, 2025
Tailoring the Electronic and Structural Properties of Lead-Free A2ZrX6 "Defect" Perovskites: A DFT Study on A-Site Cation and Halogen SubstitutionsChristina Kolokytha, Demeter Tzeli, Nektarios N LathiotakisThe Journal of Physical Chemistry. A|June 26, 2025
Tuning the Photophysical Properties of Nickel and Zinc Complexes of N-Confused Tetraphenylporphyrin via Trans-Cis IsomerizationEleftherios Papamichalis, Ioannis D Petsalakis, Demeter TzeliChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 1, 2023
Electronic Structure of the Low-Lying States of the Triatomic MoS2 Molecule: The Building Block of 2D MoS2Markella A Mermigki, Ioannis Karapetsas, Demeter TzeliThe Journal of Physical Chemistry. A|May 9, 2014
Accurate ab initio structural parameters of the diatomic and triatomic van der Waals molecules (11)BNg (X(2)Π, A(2)Σ(+)) and (11)BNg2 (X̃(2)B1), Ng = (4)He, (20)Ne, (40)Ar, (84)Kr, and (132)XeIlias Magoulas, Aristotle Papakondylis, Aristides MavridisThe Journal of Chemical Physics|March 22, 2013
An ab initio study of the electronic structure of BF and BF+Ilias Magoulas, Apostolos Kalemos, Aristides MavridisThe Journal of Physical Chemistry. A|January 12, 2007
A theoretical study of calcium monohydride, CaH: low-lying states and their permanent electric dipole momentsIoannis S K Kerkines, Aristides MavridisThe Journal of Chemical Physics|July 23, 2004
Ab initio investigation of the ground and low-lying states of the diatomic fluorides TiF, VF, CrF, and MnFConstantine Koukounas, Stavros Kardahakis, Aristides MavridisThe Journal of Chemical Physics|March 3, 2005
First principles study of the diatomic charged fluorides MF(+/-), M=Sc, Ti, V, Cr, and MnStavros Kardahakis, Constantine Koukounas, Aristides MavridisThe Journal of Chemical Physics|March 18, 2006
Interaction of the early 3d transition metals Sc, Ti, V, and Cr with N2: an ab initio studyStavros Kardahakis, Constantine Koukounas, Aristides MavridisThe Journal of Chemical Physics|January 6, 2006
On the electron affinity of SiN and spectroscopic constants of SiN(-)Ioannis S K Kerkines, Aristides MavridisPageof 12