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−(H2O)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 |