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1

Structure and energetics of InN and GaN dimers

Lucia Šimová, Demeter Tzeli, Miroslav Urban, Ivan Černušák, Giannoula Theodorakopoulos, Ioannis D. Petsalakis

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 473 KB

english, 2008

2

Theoretical study on the electronic structure and the absorption spectra of complexes of C60 and C59N with π-extended derivatives of tetrathiafulvalene

Ioannis D. Petsalakis, Demeter Tzeli, Ioannis S.K. Kerkines, Giannoula Theodorakopoulos

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.57 MB

english, 2011

3

Theoretical study of adsorption of gallium and gallium nitrides on Si(1 1 1)

Demeter Tzeli, Ioannis D. Petsalakis, Giannoula Theodorakopoulos

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 627 KB

english, 2007

4

Mind the basis set superposition error

Demeter Tzeli, Athanassios A. Tsekouras

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 407 KB

english, 2010

5

CH(X2∏, a4∑−) … OH2 and CH2(X̃3B1, ã1A1) … OH2 interactions. A first principles investigation

Demeter Tzeli, Aristides Mavridis

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 232 KB

english, 2005

6

A molecular level study of the aqueous microsolvation of acetylene

Demeter Tzeli, Aristides Mavridis, Sotiris S. Xantheas

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 613 KB

english, 2001

7

Conformations and Fluorescence of Encapsulated Stilbene

Tzeli, Demeter, Theodorakopoulos, Giannoula, Petsalakis, Ioannis D., Ajami, Dariush, Rebek, Julius

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 4.60 MB

english, 2012

8

Electronic structure and absorption spectra of supramolecular complexes of a fullerene crown ether with a π-extended TTF derivative

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.82 MB

english, 2011

9

Theoretical study of free and encapsulated carboxylic acid and amide dimers

Demeter Tzeli, Ioannis D. Petsalakis, Giannoula Theodorakopoulos, Dariush Ajami, Julius Rebek Jr

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 1.07 MB

english, 2012

10

On the electronic structure of the ground (X3Σ−) and some low-lying excited states (A3Π, a1Δ, b1∑+, B3Σ−) of the isovalent species PLi and PNa

Demeter Tzeli, Aristotle Papakondylis, Aristides Mavridis

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 776 KB

english, 1997

11

Theoretical Study of Hydrogen Bonding in Homodimers and Heterodimers of Amide, Boronic Acid, and Carboxylic Acid, Free and in Encapsulation Complexes

Tzeli, Demeter, Theodorakopoulos, Giannoula, Petsalakis, Ioannis D., Ajami, Dariush, Rebek, Julius

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 3.24 MB

english, 2011

12

Accurate Theoretical Study of the Excited States of Boron and Aluminum Carbides, BC, AlC. 2

Tzeli, Demeter, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 224 KB

english, 2001

13

First-Principles Investigation of the Boron and Aluminum Carbides BC and AlC and Their Anions BC - and AlC - . 1

Tzeli, Demeter, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 119 KB

english, 2001

14

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

Tzeli, Demeter, Mavridis, Aristides

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 598 KB

english, 2008

15

Theoretical study on the electronic structure, formation and absorption spectra of lithium, sodium and potassium complexes of N-confused tetraphenylporphyrin

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 3.53 MB

english, 2013

16

Theoretical investigation of iron carbide, FeC

Tzeli, Demeter, Mavridis, Aristides

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 656 KB

english, 2002

17

First Principles Investigation of the Electronic Structure of the Iron Carbide Cation, FeC +

Tzeli, Demeter, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 425 KB

english, 2005

18

Theoretical study on the electronic states of NaLi

Petsalakis, Ioannis D., Tzeli, Demeter, Theodorakopoulos, Giannoula

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.10 MB

english, 2008

19

Encapsulated hydrogen-bonded dimers of amide and carboxylic acid

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Ajami, Dariush, Jiang, Wei, Rebek, Julius

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 964 KB

english, 2012

20

Compression in encapsulated carboxylic acid homodimers

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 2.26 MB

english, 2013

21

β-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

Kozielewicz, Paweł, Tsoungas, Petros G., Tzeli, Demeter, Petsalakis, Ioannis D., Zloh, Mire

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 659 KB

english, 2014

22

The role of the host–guest interactions in the relative stability of compressed encapsulated homodimers and heterodimers of amides and carboxylic acids

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Ajami, Dariush, Rebek, Julius

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2014

Language:

english

File:

PDF, 1.64 MB

english, 2014

23

Theoretical Study of Adsorption of Group IIIA Nitrides on Si(111)

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 264 KB

english, 2009

24

Theoretical Study of Gallium Nitride Molecules, GaN 2 and GaN 4 .

Tzeli, Demeter, Theodorakopoulos, Giannoula, Petsalakis, Ioannis D.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 419 KB

english, 2008

25

On the Electronic Structure of NLi 2 and PLi 2 , Ground and Low-Lying Excited States

Tzeli, Demeter, Papakondylis, Aristotle, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 218 KB

english, 1998

26

Theoretical Study of Adsorption and Diffusion of Group IIIA Metals on Si(111)

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 1.79 MB

english, 2009

27

Theoretical Investigation on the Electronic and Geometric Structure of GaN 2+ and GaN 4+

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 659 KB

english, 2007

28

The Electronic Structure of ScAl + . Ground and Low-Lying Excited States

Tzeli, Demeter, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 253 KB

english, 2000

29

First Principles Examination of the Acetylene−Water Clusters, HCCH−(H 2 O) x , x = 2, 3, and 4

Tzeli, Demeter, Mavridis, Aristides, Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 453 KB

english, 2002

30

Ab Initio Investigation of the Electronic and Geometric Structure of Magnesium Diboride, MgB 2

Tzeli, Demeter, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 548 KB

english, 2005

31

Computational Insight into the Electronic Structure and Absorption Spectra of Lithium Complexes of N-Confused Tetraphenylporphyrin

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.90 MB

english, 2011

32

Electronic Structure of Cobalt Carbide, CoC

Tzeli, Demeter, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 583 KB

english, 2006

33

On the dipole moment of the ground state X [sup 3]Δ of iron carbide, FeC

Tzeli, Demeter, Mavridis, Aristides

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 267 KB

english, 2003

34

On the ground state of titanium phosphide, TiP: A theoretical investigation

Tzeli, Demeter, Mavridis, Aristides

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 285 KB

english, 2004

35

A first principles study of the acetylene–water interaction

Tzeli, Demeter, Mavridis, Aristides, Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 349 KB

english, 2000

36

Theoretical investigation of the ground and low-lying excited states of gallium and indium silicides, GaSi and InSi

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 741 KB

english, 2009

37

Intramolecular cyclization of β-nitroso-o-quinone methides. A theoretical endoscopy of a potentially useful innate ‘reclusive’ reaction

Tzeli, Demeter, Tsoungas, Petros G., Petsalakis, Ioannis D., Kozielewicz, Paweł, Zloh, Mire

Journal:

Year:

2015

Language:

english

File:

PDF, 2.16 MB

english, 2015

38

First principles study of the electronic structure and bonding of Mn[sub 2]

Tzeli, Demeter, Miranda, Ulises, Kaplan, Ilya G., Mavridis, Aristides

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 496 KB

english, 2008

39

Accurate ab initio calculations of the ground states of FeC, FeC[sup +], and FeC[sup −]

Tzeli, Demeter, Mavridis, Aristides

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 358 KB

english, 2010

40

The dipole moments of the excited states of FeC

Tzeli, Demeter, Mavridis, Aristides

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 272 KB

english, 2005

41

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

Kozielewicz, Paweł, Tzeli, Demeter, Tsoungas, Petros G., Zloh, Mire

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 610 KB

english, 2014

42

Theoretical investigation of the ground and low-lying excited states of nickel carbide, NiC

Tzeli, Demeter, Mavridis, Aristides

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 537 KB

english, 2007

43

The electron affinity of gallium nitride (GaN) and digallium nitride (GaNGa): The importance of the basis set superposition error in strongly bound systems

Tzeli, Demeter, Tsekouras, Athanassios A.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 512 KB

english, 2008

44

Encapsulation of monomers, homodimers and heterodimers of amides and carboxylic acids in three non-covalent assemblies

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Rebek, Julius

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 4.34 MB

english, 2015

45

2, 2′-Dihydroxybenzophenones and Derivatives. Efficient Synthesis and Structure Endoscopy by DFT and NMR. Credentials as Potent Antiinflammatory Agents.

Tzeli, Demeter, Kozielewicz, Pawel, Zervou, Maria, Potamitis, Constantinos, Kokkotou, Katerina, Rak, Benedikt, Petrou, Anthi, Tsolaki, Evaggelia, Gavalas, Antonios, Geronikaki, Athina, Petsalakis, Ioa

Journal:

ChemistrySelect

Year:

2016

Language:

english

File:

PDF, 1.70 MB

english, 2016

46

Molecular logic gates based on benzo-18-crown-6 ether of styrylquinoline: a theoretical study

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 5.02 MB

english, 2016

47

Intramolecular single H bonding vs bifurcation in tuning the conformation of 2,2′-dihydroxybenzophenone and its derivatives: a DFT insight

Tzeli, Demeter, Tsoungas, Petros G., Petsalakis, Ioannis D., Kozielewicz, Paweł

Journal:

Structural Chemistry

Year:

2017

Language:

english

File:

PDF, 4.06 MB

english, 2017

48

AIP Conference Proceedings [Author(s) DAE SOLID STATE PHYSICS SYMPOSIUM 2015 - Uttar Pradesh, India (21–25 December 2015)] - Experimental and theoretical spectroscopic studies of branchlet-like SrCO3 superarchitecture

Divya, A., Mathavan, T., Arunarajeswari, P., Archana, J., Hayakawa, Y., Tzeli, Demeter, Benial, A. Milton Franklin

Year:

2016

Language:

english

File:

PDF, 618 KB

english, 2016

49

Time-evolution study of photoinduced charge-transfer in tertiary amine-fluorophore systems

Tzeli, Demeter, Mercouris, Theodoros, Theodorakopoulos, Giannoula, Petsalakis, Ioannis D.

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 3.66 MB

english, 2017

50

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

Tzeli, Demeter, Kozielewicz, Pawel, Zloh, Mire, Antonow, Dyeison, Tsoungas, Petros G., Petsalakis, Ioannis D.

Journal:

ChemistrySelect

Year:

2018

Language:

english

File:

PDF, 2.18 MB

english, 2018