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The Journal of Physical Chemistry. A|April 15, 2025
The Many-Body Expansion for Metals: II. Nonadditive Terms in Clusters Composed of Metals with ns1, ns2, and ns2p1 ConfigurationsDemeter Tzeli, Joani Mato, Sotiris S XantheasPhysical Chemistry Chemical Physics : PCCP|November 17, 2016
Molecular logic gates based on benzo-18-crown-6 ether of styrylquinoline: a theoretical studyDemeter Tzeli, Ioannis D Petsalakis, Giannoula TheodorakopoulosMaterials (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 TzeliChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 27, 2025
N-Heterocyclic Carbenes: A Benchmark Study on their Singlet-Triplet Energy Gap as a Critical Molecular DescriptorKonstantinos P Zois, Andreas A Danopoulos, Demeter TzeliMolecules (Basel, Switzerland)|May 14, 2022
Review on the QM/MM Methodologies and Their Application to MetalloproteinsChristina Eleftheria Tzeliou, Markella Aliki Mermigki, Demeter TzeliMolecules (Basel, Switzerland)|December 23, 2023
Electronic Structure and Chemical Bonding of the First-, Second-, and Third-Row-Transition-Metal Monoborides: The Formation of Quadruple Bonds in RhB, RuB, and TcBConstantinos Demetriou, Christina Eleftheria Tzeliou, Alexandros Androutsopoulos, et al.Physical Chemistry Chemical Physics : PCCP|October 3, 2018
The activation of carbon dioxide by first row transition metals (Sc-Zn)Kacper Blaziak, Demeter Tzeli, Sotiris S Xantheas, et al.The Journal of Chemical Physics|December 3, 2008
First principles study of the electronic structure and bonding of Mn2Demeter Tzeli, Ulises Miranda, Ilya G Kaplan, et al.Pageof 8