Theoretical investigation of iron carbide, FeC D Tzeli, A Mavridis
The Journal of chemical physics 116 (12), 4901-4921, 2002
91 2002 On the dipole moment of the ground state of iron carbide, FeC D Tzeli, A Mavridis
The Journal of chemical physics 118 (11), 4984-4986, 2003
68 2003 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
62 2020 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
55 2008 First Principles Examination of the Acetylene−Water Clusters, HCCH−(H2 O)x , x = 2, 3, and 4 D Tzeli, A Mavridis, SS Xantheas
The Journal of Physical Chemistry A 106 (46), 11327-11337, 2002
54 2002 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 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
49 2011 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
47 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
45 2012 Review on the QM/MM methodologies and their application to metalloproteins CE Tzeliou, MA Mermigki, D Tzeli
Molecules 27 (9), 2660, 2022
44 2022 Electronic structure of cobalt carbide, CoC D Tzeli, A Mavridis
The Journal of Physical Chemistry A 110 (28), 8952-8962, 2006
34 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
28 2010 Theoretical study on the electronic states of NaLi ID Petsalakis, D Tzeli, G Theodorakopoulos
The Journal of chemical physics 129 (5), 2008
28 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 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 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
21 2011 A molecular level study of the aqueous microsolvation of acetylene D Tzeli, A Mavridis, SS Xantheas
Chemical physics letters 340 (5-6), 538-546, 2001
20 2001 Theoretical study of free and encapsulated carboxylic acid and amide dimers D Tzeli, ID Petsalakis, G Theodorakopoulos, D Ajami, J Rebek Jr
International Journal of Quantum Chemistry 113 (5), 734-739, 2013
19 2013