| Theoretical investigation of iron carbide, FeC D Tzeli, A Mavridis The Journal of chemical physics 116 (12), 4901-4921, 2002 | 91 | 2002 |
| Chalcogen bonding and hydrophobic effects force molecules into small spaces FU Rahman, D Tzeli, ID Petsalakis, G Theodorakopoulos, P Ballester, ... Journal of the American Chemical Society 142 (12), 5876-5883, 2020 | 71 | 2020 |
| Review on the QM/MM methodologies and their application to metalloproteins CE Tzeliou, MA Mermigki, D Tzeli Molecules 27 (9), 2660, 2022 | 69 | 2022 |
| On the dipole moment of the ground state X 3Δ of iron carbide, FeC D Tzeli, A Mavridis The Journal of chemical physics 118 (11), 4984-4986, 2003 | 69 | 2003 |
| Electronic structure and bonding of the 3d transition metal borides, MB, M= Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu through all electron ab initio calculations D Tzeli, A Mavridis The Journal of chemical physics 128 (3), 2008 | 58 | 2008 |
| First Principles Examination of the Acetylene−Water Clusters, HCCH−(H2O)x, x = 2, 3, and 4 D Tzeli, A Mavridis, SS Xantheas The Journal of Physical Chemistry A 106 (46), 11327-11337, 2002 | 55 | 2002 |
| Theoretical study of hydrogen bonding in homodimers and heterodimers of amide, boronic acid, and carboxylic acid, free and in encapsulation complexes D Tzeli, G Theodorakopoulos, ID Petsalakis, D Ajami, J Rebek Journal of the American Chemical Society 133 (42), 16977-16985, 2011 | 52 | 2011 |
| First principles study of the electronic structure and bonding of Mn2 D Tzeli, U Miranda, IG Kaplan, A Mavridis The Journal of chemical physics 129 (15), 2008 | 52 | 2008 |
| First-Principles Investigation of the Boron and Aluminum Carbides BC and AlC and Their Anions BC- and AlC-. 1 D Tzeli, A Mavridis The Journal of Physical Chemistry A 105 (7), 1175-1184, 2001 | 51 | 2001 |
| A first principles study of the acetylene–water interaction D Tzeli, A Mavridis, SS Xantheas The Journal of Chemical Physics 112 (14), 6178-6189, 2000 | 49 | 2000 |
| Conformations and fluorescence of encapsulated stilbene D Tzeli, G Theodorakopoulos, ID Petsalakis, D Ajami, J Rebek Jr Journal of the American Chemical Society 134 (9), 4346-4354, 2012 | 47 | 2012 |
| Electronic structure of cobalt carbide, CoC D Tzeli, A Mavridis The Journal of Physical Chemistry A 110 (28), 8952-8962, 2006 | 35 | 2006 |
| Accurate ab initio calculations of the ground states of FeC, FeC+, and FeC− D Tzeli, A Mavridis The Journal of chemical physics 132 (19), 2010 | 29 | 2010 |
| Theoretical study on the electronic states of NaLi ID Petsalakis, D Tzeli, G Theodorakopoulos The Journal of chemical physics 129 (5), 2008 | 29 | 2008 |
| Theoretical investigation of the ground and low-lying excited states of nickel carbide, NiC D Tzeli, A Mavridis The Journal of chemical physics 126 (19), 2007 | 28 | 2007 |
| Electronic structure and absorption spectra of supramolecular complexes of a fullerene crown ether with a π-extended TTF derivative D Tzeli, ID Petsalakis, G Theodorakopoulos Physical Chemistry Chemical Physics 13 (25), 11965-11975, 2011 | 24 | 2011 |
| Accurate theoretical study of the excited states of boron and aluminum carbides, BC, AlC. 2 D Tzeli, A Mavridis The Journal of Physical Chemistry A 105 (32), 7672-7685, 2001 | 23 | 2001 |
| The electron affinity of gallium nitride (GaN) and digallium nitride (GaNGa): The importance of the basis set superposition error in strongly bound systems D Tzeli, AA Tsekouras The Journal of chemical physics 128 (14), 2008 | 22 | 2008 |
| First Principles Investigation of the Electronic Structure of the Iron Carbide Cation, FeC+ D Tzeli, A Mavridis The Journal of Physical Chemistry A 109 (41), 9249-9258, 2005 | 21 | 2005 |
| The activation of carbon dioxide by first row transition metals (Sc–Zn) K Blaziak, D Tzeli, SS Xantheas, E Uggerud Physical Chemistry Chemical Physics 20 (39), 25495-25505, 2018 | 20 | 2018 |
