Tzeli D, Tsoungas PG. N,N- and N,O-6-membered Ring peri-Annelation in Naphthalene. Is it a Heteroring or merely a peri- Heterobridge?. CHEMISTRYSELECT 2021;6:951-961.

Tzeli D, Petsalakis ID, Theodorakopoulos G, Rahman F-U, Ballester P, Rebek, Jr. J, Yu Y. Aromaticity and Chemical Bonding of Chalcogen-Bonded Capsules Featuring Enhanced Magnetic Anisotropy. CHEMPHYSCHEM 2020;21:2187-2195.

Drosou M, Kamatsos F, Ioannidis G, Zarkadoulas A, Mitsopoulou CA, Papatriantafyllopoulou C, Tzeli D. Reactivity and Mechanism of Photo- and Electrocatalytic Hydrogen Evolution by a Diimine Copper(I) Complex. CATALYSTS 2020;10

Rahman F-U, Tzeli D, Petsalakis ID, Theodorakopoulos G, Ballester P, Rebek, Jr. J, Yu Y. Chalcogen Bonding and Hydrophobic Effects Force Molecules into Small Spaces. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2020;142:5876-5883.

Tzeli D, Petsalakis ID, Theodorakopoulos G. The solvent effect on a styryl-bodipy derivative functioning as an AND molecular logic gate. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2020;120

Tzeli D, Karapetsas I. Quadruple Bonding in the Ground and Low-Lying Excited States of the Diatomic Molecules TcN, RuC, RhB, and PdBe. JOURNAL OF PHYSICAL CHEMISTRY A 2020;124:6667-6681.

Tzeli D, Petsalakis ID, Theodorakopoulos G. Theoretical study of the photophysical processes of a styryl-bodipy derivative eliciting an AND molecular logic gate response. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2019;119

Petsalakis ID, Tzeli D, Theodorakopoulos G, Rebek, Jr. J. Theoretical investigation on the binding of alkyl halides and cyclohexyl halides in water-soluble cavitands. CHEMICAL PHYSICS LETTERS 2019;728:174-180.

Tzeli D, Petsalakis ID. Physical Insights into Molecular Sensors, Molecular Logic Gates, and Photosensitizers in Photodynamic Therapy. JOURNAL OF CHEMISTRY 2019;2019

Tzeli D, Kozielewicz P, Zloh M, Antonow D, Tsoungas PG, Petsalakis ID. Naphthalene Peri Annelated N,N- and N,O-Heterocycles: The Effect of Heteroatom-Guided Peri-Fusion on Their Structure and Reactivity Profiles-A Theoretical Endoscopy. CHEMISTRYSELECT 2018;3:9743-9752.

Blaziak K, Tzeli D, Xantheas SS, Uggerud E. The activation of carbon dioxide by first row transition metals (Sc-Zn). PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2018;20:25495-25505.

Tzeli D, Mercouris T, Theodorakopoulos G, Petsalakis ID. Time-evolution study of photoinduced charge-transfer in tertiary amine-fluorophore systems. COMPUTATIONAL AND THEORETICAL CHEMISTRY 2017;1115:197-207.

Tzeli D, Tsoungas PG, Petsalakis ID, Kozielewicz P. Intramolecular single H bonding vs bifurcation in tuning the conformation of 2,2'-dihydroxybenzophenone and its derivatives: a DFT insight. STRUCTURAL CHEMISTRY 2017;28:925-943.

Tzeli D, Kozielewicz P, Zervou M, Potamitis C, Kokkotou K, Rak B, Petrou A, Tsolaki E, Gavalas A, Geronikaki A, Petsalakis ID, Tsoungas PG. 2, 2 `-Dihydroxybenzophenones and Derivatives. Efficient Synthesis and Structure Endoscopy by DFT and NMR. Credentials as Potent Antiinflammatory Agents. CHEMISTRYSELECT 2016;1:2426-2438.

Divya A, Mathavan T, Arunarajeswari P, Archana J, Hayakawa Y, Tzeli D, Benial MFA. Experimental and theoretical spectroscopic studies of branchlet-like SrCO3 superarchitecture. In: Chitra R, Bhattacharya S, Sahoo NKDAE SOLID STATE PHYSICS SYMPOSIUM 2015. 2016

Tzeli D, Petsalakis ID, Theodorakopoulos G. Molecular logic gates based on benzo-18-crown-6 ether of styrylquinoline: a theoretical study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2016;18:32132-32145.

Tzeli D, Petsalakis ID, Theodorakopoulos G, Rebek, Jr. J. Reversible encapsulation in a covalent capsule. CHEMICAL PHYSICS LETTERS 2015;633:99-104.

Tzeli D, Tsoungas PG, Petsalakis ID, Kozielewicz P, Zloh M. Intramolecular cyclization of beta-nitroso-o-quinone methides. A theoretical endoscopy of a potentially useful innate `reclusive' reaction. TETRAHEDRON 2015;71:359-369.

Tzeli D, Petsalakis ID, Theodorakopoulos G, Rebek, Jr. J. Encapsulation of monomers, homodimers and heterodimers of amides and carboxylic acids in three non-covalent assemblies. STRUCTURAL CHEMISTRY 2015;26:1585-1601.

Mathavan T, Kumari GV, Jothirajan MA, Tzeli D, Baniel AMF, Umapathy S. Structural, Vibrational, Thermodynamic and Frontier Molecular Orbital Studies on (GaN)2 : A DFT and MP2 Approach. Intern. J. Scient. Eng. Research 2014;5:29-32.

Mathavan T, Varghese A, Vanitha Kumari G, Jothirajan MA, Beniel AMF, Tzeli D, Umapathy S. A study on thermochemical properties of ZnS Nanomaterial: A computational Approach. Intern. J. Scient. Eng. Research 2014;5:33-36.

Tzeli D, Petsalakis ID, Theodorakopoulos G, Ajami D, Rebek, Jr. J. The role of the host-guest interactions in the relative stability of compressed encapsulated homodimers and heterodimers of amides and carboxylic acids. THEORETICAL CHEMISTRY ACCOUNTS 2014;133

Kozielewicz P, Tzeli D, Tsoungas PG, Zloh M. Arene-fused 1,2-oxazole N-oxides and derivatives. The impact of the N-O dipole and substitution on their aromatic character and reactivity profile. Can it be a useful structure in synthesis? A theoretical insight. STRUCTURAL CHEMISTRY 2014;25:1837-1846.

Tzeli D, Morphis A, Blackman JA, Trohidou KN. Magnetism in the interface of Co/CoO. In: Niarchos D, Hadjipanayis G, Kalogirou OJEMS 2013 - JOINT EUROPEAN MAGNETIC SYMPOSIA. 2014

Kozielewicz P, Tsoungas PG, Tzeli D, Petsalakis ID, Zloh M. beta-Nitroso-o-quinone methides: potent intermediates in organic chemistry and biology. The impact of the NO group on their structure and reactivity profile: a theoretical insight. STRUCTURAL CHEMISTRY 2014;25:1711-1723.

Tzeli D, Petsalakis ID, Theodorakopoulos G. Theoretical study on the electronic structure, formation and absorption spectra of lithium, sodium and potassium complexes of N-confused tetraphenylporphyrin. COMPUTATIONAL AND THEORETICAL CHEMISTRY 2013;1020:38-50.

Tzeli D, Petsalakis ID, Theodorakopoulos G, Ajami D, Rebek, Jr. J. Theoretical study of free and encapsulated carboxylic acid and amide dimers. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2013;113:734-739.

Tzeli D, Petsalakis ID, Theodorakopoulos G. Compression in encapsulated carboxylic acid homodimers. CHEMICAL PHYSICS LETTERS 2013;573:48-55.

Tzeli D, Petsalakis ID, Theodorakopoulos G, Ajami D, Jiang W, Rebek, Jr. J. Encapsulated hydrogen-bonded dimers of amide and carboxylic acid. CHEMICAL PHYSICS LETTERS 2012;548:55-59.

Tzeli D, Theodorakopoulos G, Petsalakis ID, Ajami D, Rebek, Jr. J. Conformations and Fluorescence of Encapsulated Stilbene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2012;134:4346-4354.

Tzeli D, Petsalakis ID, Theodorakopoulos G. A Theoretical Study of Complexes of Crown Ethers with Substituted Ammonium Cations. In: Hoggan PEE, Brandas EJJ, Maruani J, Piecuch P, DelgadoBarrio GADVANCES IN THE THEORY OF QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS. 2012 p. 599-610.

Tzeli D, Petsalakis ID, Theodorakopoulos G. Computational Insight into the Electronic Structure and Absorption Spectra of Lithium Complexes of N-Confused Tetraphenylporphyrin. JOURNAL OF PHYSICAL CHEMISTRY A 2011;115:11749-11760.

Tzeli D, Theodorakopoulos G, Petsalakis ID, Ajami D, Rebek, Jr. J. Theoretical Study of Hydrogen Bonding in Homodimers and Heterodimers of Amide, Boronic Acid, and Carboxylic Acid, Free and in Encapsulation Complexes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2011;133:16977-16985.

Petsalakis ID, Tzeli D, Kerkines ISK, Theodorakopoulos G. Theoretical study on the electronic structure and the absorption spectra of complexes of C-60 and C59N with pi-extended derivatives of tetrathiafulvalene. COMPUTATIONAL AND THEORETICAL CHEMISTRY 2011;965:168-175.

Tzeli D, Petsalakis ID, Theodorakopoulos G. Electronic structure and absorption spectra of supramolecular complexes of a fullerene crown ether with a pi-extended TTF derivative. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2011;13:11965-11975.

Tzeli D, Petsalakis ID, Theodorakopoulos G. {Theoretical investigation of the complexation of crown ethers and crown ethers of fulleropyrrolidine with (CH3)(x)NH4-x+. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2011;13:954-965.

Tzeli D, Mavridis A. Accurate ab initio calculations of the ground states of FeC, FeC+, and FeC-. JOURNAL OF CHEMICAL PHYSICS 2010;132

Tzeli D, Tsekouras AA. Mind the basis set superposition error. CHEMICAL PHYSICS LETTERS 2010;496:42-45.

Tzeli D, Petsalakis ID, Theodorakopoulos G. Theoretical investigation of the ground and low-lying excited states of gallium and indium silicides, GaSi and InSi. JOURNAL OF CHEMICAL PHYSICS 2009;131

Tzeli D, Petsalakis ID, Theodorakopoulos G. Theoretical Study of Adsorption and Diffusion of Group IIIA Metals on Si(111). JOURNAL OF PHYSICAL CHEMISTRY C 2009;113:13924-13932.

Tzeli D, Petsallakis IA, Theodorakopoulos G. Theoretical Study of Adsorption of Group IIIA Nitrides on Si(111). JOURNAL OF PHYSICAL CHEMISTRY C 2009;113:5563-5567.

Tzeli D, Theodorakopoulos G, Petsalakis ID. Theoretical study of gallium nitride molecules, GaN2 and GaN4. JOURNAL OF PHYSICAL CHEMISTRY A 2008;112:8858-8867.

Tzeli D, Miranda U, Kaplan IG, Mavridis A. First principles study of the electronic structure and bonding of Mn-2. JOURNAL OF CHEMICAL PHYSICS 2008;129

Simova L, Tzeli D, Urban M, Cernusak I, Theodorakopoulos G, Petsalakis ID. Structure and energetics of InN and GaN dimers. CHEMICAL PHYSICS 2008;349:98-108.

Petsalakis ID, Tzeli D, Theodorakopoulos G. Theoretical study on the electronic states of NaLi. JOURNAL OF CHEMICAL PHYSICS 2008;129

Tzeli D, Tsekouras AA. The electron affinity of gallium nitride (GaN) and digallium nitride (GaNGa): The importance of the basis set superposition error in strongly bound systems. JOURNAL OF CHEMICAL PHYSICS 2008;128

Tzeli D, Theodorakopoulos G, Petsalakis ID. A DFT Study of Adsorption of Gallium and Gallium Nitrides on Si(111). In: Wilson S, Grout PJ, Maruani J, DelgadoBarrio G, Piecuch PFRONTIERS IN QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS. 2008 p. 341-350.

Tzeli D, Mavridis A. Electronic structure and bonding of the 3d transition metal borides, MB. JOURNAL OF CHEMICAL PHYSICS 2008;128

Tzeli D, Petsalakis IA, Theodorakopoulos G. Theoretical investigation on the electronic and geometric structure of GaN2+ and GaN4+. JOURNAL OF PHYSICAL CHEMISTRY A 2007;111:8892-8902.

Tzeli D, Petsalakis ID, Theodorakopoulos G. Theoretical study of adsorption of gallium and gallium nitrides on Si(111). CHEMICAL PHYSICS LETTERS 2007;448:88-92.

Tzeli D, Mavridis A. Theoretical investigation of the ground and low-lying excited states of nickel carbide, NiC. JOURNAL OF CHEMICAL PHYSICS 2007;126

Tzeli D, Mavridis A. Electronic structure of cobalt carbide, CoC. JOURNAL OF PHYSICAL CHEMISTRY A 2006;110:8952-8962.

Tzeli D, Mavridis A. CH(X-2 Pi, a(4)Sigma(-)).. OH2 and CH2 ((X)over-tilde(3)B(1),(a)over-tilde(1)A(1).. OH2 interactions. A first principles investigation. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2005;104:497-511.

Tzeli D, Mavridis A. First principles investigation of the electronic structure of the iron carbide cation, FeC+. JOURNAL OF PHYSICAL CHEMISTRY A 2005;109:9249-9258.

Tzeli D, Mavridis A. The dipole moments of the excited states of FeC. JOURNAL OF CHEMICAL PHYSICS 2005;122

Tzeli D, Mavridis A. Ab initio investigation of the electronic and geometric structure of magnesium diboride, MgB2. JOURNAL OF PHYSICAL CHEMISTRY A 2005;109:10663-10674.

Tzeli D, Mavridis A. On the ground state of titanium phosphide, TiP: A theoretical investigation. JOURNAL OF CHEMICAL PHYSICS 2004;121:2646-2648.

Tzeli D, Mavridis A. On the dipole moment of the ground state X-3 Delta of iron carbide, FeC. JOURNAL OF CHEMICAL PHYSICS 2003;118:4984-4986.

Tzeli D, Mavridis A, Xantheas SS. {First principles examination of the acetylene-water clusters, HCCH-(H2O)(x). JOURNAL OF PHYSICAL CHEMISTRY A 2002;106:11327-11337.

Tzeli D, Mavridis A. Theoretical investigation of iron carbide, FeC. JOURNAL OF CHEMICAL PHYSICS 2002;116:4901-4921.

Tzeli D, Mavridis A, Xantheas SS. A molecular level study of the aqueous microsolvation of acetylene. CHEMICAL PHYSICS LETTERS 2001;340:538-546.

Tzeli D, Mavridis A. First-principles investigation of the boron and aluminum carbides BC and AlC and their anions BC- and AlC-. 1. JOURNAL OF PHYSICAL CHEMISTRY A 2001;105:1175-1184.

Tzeli D, Mavridis A. Accurate theoretical study of the excited states of boron and aluminum carbides, BC, AIC. 2. JOURNAL OF PHYSICAL CHEMISTRY A 2001;105:7672-7685.

Tzeli D, Mavridis A. The electronic structure of ScAl+. Ground and low-lying excited states. JOURNAL OF PHYSICAL CHEMISTRY A 2000;104:6861-6870.

Tzeli D, Mavridis A, Xantheas SS. A first principles study of the acetylene-water interaction. JOURNAL OF CHEMICAL PHYSICS 2000;112:6178-6189.

Tzeli D, Papakondylis A, Mavridis A. On the electronic structure of NLi2 and PLi2, ground and low-lying excited states. JOURNAL OF PHYSICAL CHEMISTRY A 1998;102:2223-2230.

Tzeli D, Papakondylis A, Mavridis A. On the electronic structure of the ground (X-3 Sigma(-)) and some low-lying excited states (A(3)Pi, a(1)Delta, b(1)Sigma(+), B-3 Sigma(-)) of the isovalent species P-Li and P-Na. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 1997;417:277-287.