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  1. The chemical bond between alkaline-earth metals.

    Article • The Journal of Chemical Physics, August 2022, American Institute of Physics

    Dr Demeter Tzeli, Sotiris Xantheas, Joani Mato

  2. Analysis of chemical bonding of the ground and low-lying states of Mo2 and of Mo2Clx complexes, x = 2–10

    Article • The Journal of Chemical Physics, August 2022, American Institute of Physics

    Dr Demeter Tzeli

  3. Conformational Properties and Putative Bioactive Targets for Novel Thiosemicarbazone Derivatives

    Article • Molecules, July 2022, MDPI AG

    Dr Demeter Tzeli

  4. A DFT Study towards the Amide cis‐trans Isomerization Process of the Myc‐Max Inhibitor Mycro 3 and Its Photophysical Properties; Synthesis and NMR Studies of the trans‐Conformation

    Article • ChemistrySelect, July 2022, Wiley

    Dr Demeter Tzeli

  5. Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4)

    Article • The Journal of Chemical Physics, June 2022, American Institute of Physics

    Sotiris Xantheas, Dr Demeter Tzeli

  6. Review on the QM/MM Methodologies and Their Application to Metalloproteins

    Article • Molecules, April 2022, MDPI AG

    Dr Demeter Tzeli

  7. 3-Input AND Molecular Logic Gate with Enhanced Fluorescence Output: The Key Atom for the Accurate Prediction of the Spectra

    Article • Journal of Chemical Information and Modeling, April 2022, American Chemical Society (ACS)

    Dr Demeter Tzeli

  8. Conformational Properties of New Thiosemicarbazone and Thiocarbohydrazone Derivatives and Their Possible Targets

    Article • Molecules, April 2022, MDPI AG

    Dr Demeter Tzeli

  9. Losartan Interactions with 2-Hydroxypropyl-β-CD

    Article • Molecules, April 2022, MDPI AG

    Dr Demeter Tzeli, Dr Georgia Valsami

  10. Molybdenum–Sulfur Bond: Electronic Structure of Low-Lying States of MoS

    Article • The Journal of Physical Chemistry A, February 2022, American Chemical Society (ACS)

    Dr Demeter Tzeli

  11. The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

    Article • Journal of Chemical Theory and Computation, January 2022, American Chemical Society (ACS)

    Dr Demeter Tzeli

  12. Structure assignment, conformational properties and discovery of potential targets of the Ugi cinnamic adduct NGI25

    Article • Journal of Biomolecular Structure and Dynamics, December 2021, Taylor & Francis

    Dr Demeter Tzeli

  13. Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = −2, −1, +2, +3

    Article • Journal of Chemical Theory and Computation, September 2021, American Chemical Society (ACS)

    Dr Demeter Tzeli

  14. Molecular investigation of artificial and natural sweeteners as potential anti-inflammatory agents

    Article • Journal of Biomolecular Structure and Dynamics, September 2021, Taylor & Francis

    Dr Demeter Tzeli

  15. Quadruple chemical bonding in the diatomic anions TcN − , RuC − , RhB − , and ...

    Article • Journal of Computational Chemistry, April 2021, Wiley

    Dr Demeter Tzeli

  16. N,N‐ and N,O‐6‐membered Ring peri ‐Annelation in Naphthalene. Is it a Heteroring or merely a peri ‐ Heterobridge?

    Article • ChemistrySelect, February 2021, Wiley

    Dr Demeter Tzeli

  17. The role of electric field, peripheral chains, and magnetic effects on significant 1H upfield shifts of the encapsulated molecules in chalcogen-bonded capsules

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Dr Demeter Tzeli

  18. Reactivity and Mechanism of Photo- and Electrocatalytic Hydrogen Evolution by a Diimine Copper(I) Complex

    Article • Catalysts, November 2020, MDPI AG

    Dr Demeter Tzeli

  19. Aromaticity and Chemical Bonding of Chalcogen‐Bonded Capsules Featuring Enhanced Magnetic Anisotropy

    Article • ChemPhysChem, September 2020, Wiley

    Dr Demeter Tzeli

  20. Quadruple Bonding in the Ground and Low-Lying Excited States of the Diatomic Molecules TcN, RuC, RhB, and PdBe

    Article • The Journal of Physical Chemistry A, July 2020, American Chemical Society (ACS)

    Dr Demeter Tzeli

  21. Chalcogen Bonding and Hydrophobic Effects Force Molecules into Small Spaces

    Article • Journal of the American Chemical Society, March 2020, American Chemical Society (ACS)

    Dr Demeter Tzeli

  22. The solvent effect on a styryl‐bodipy derivative functioning as an AND molecular logic gate

    Article • International Journal of Quantum Chemistry, February 2020, Wiley

    Dr Demeter Tzeli

  23. Theoretical investigation on the binding of alkyl halides and cyclohexyl halides in water-soluble cavitands

    Article • Chemical Physics Letters, August 2019, Elsevier

    Dr Demeter Tzeli

  24. Theoretical study of the photophysical processes of a styryl‐bodipy derivative eliciting an AND molecular logic gate response

    Article • International Journal of Quantum Chemistry, April 2019, Wiley

    Dr Demeter Tzeli

  25. Physical Insights into Molecular Sensors, Molecular Logic Gates, and Photosensitizers in Photodynamic Therapy

    Article • Journal of Chemistry, January 2019, Hindawi Publishing Corporation

    Dr Demeter Tzeli

  26. 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

    Article • ChemistrySelect, September 2018, Wiley

    Dr Demeter Tzeli

  27. The activation of carbon dioxide by first row transition metals (Sc–Zn)

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Dr Demeter Tzeli

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

    Article • Computational and Theoretical Chemistry, September 2017, Elsevier

    Dr Demeter Tzeli

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

    Article • Structural Chemistry, December 2016, Springer Science + Business Media

    Dr Demeter Tzeli

  30. 2, 2′-Dihydroxybenzophenones and Derivatives. Efficient Synthesis and Structure Endoscopy by DFT and NMR. Credentials as Potent Antiinflammatory Agents.

    Article • ChemistrySelect, July 2016, Wiley

    Anthi Petrou, Dr Demeter Tzeli

  31. Experimental and theoretical spectroscopic studies of branchlet-like SrCO3 superarchitecture

    Article • January 2016, American Institute of Physics

    Dr Demeter Tzeli

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

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Demeter Tzeli

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

    Article • Structural Chemistry, October 2015, Springer Science + Business Media

    Dr Demeter Tzeli

  34. Reversible encapsulation in a covalent capsule

    Article • Chemical Physics Letters, July 2015, Elsevier

    Dr Demeter Tzeli

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

    Article • Tetrahedron, January 2015, Elsevier

    Dr Demeter Tzeli

  36. 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

    Article • Structural Chemistry, June 2014, Springer Science + Business Media

    Dr Demeter Tzeli

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

    Article • Theoretical Chemistry Accounts, May 2014, Springer Science + Business Media

    Dr Demeter Tzeli

  38. 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

    Article • Structural Chemistry, May 2014, Springer Science + Business Media

    Dr Demeter Tzeli

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

    Article • Computational and Theoretical Chemistry, September 2013, Elsevier

    Dr Demeter Tzeli

  40. Compression in encapsulated carboxylic acid homodimers

    Article • Chemical Physics Letters, June 2013, Elsevier

    Dr Demeter Tzeli

  41. Encapsulated hydrogen-bonded dimers of amide and carboxylic acid

    Article • Chemical Physics Letters, October 2012, Elsevier

    Dr Demeter Tzeli

  42. Theoretical study of free and encapsulated carboxylic acid and amide dimers

    Article • International Journal of Quantum Chemistry, March 2012, Wiley

    Dr Demeter Tzeli

  43. Conformations and Fluorescence of Encapsulated Stilbene

    Article • Journal of the American Chemical Society, February 2012, American Chemical Society (ACS)

    Dr Demeter Tzeli

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

    Article • Journal of the American Chemical Society, October 2011, American Chemical Society (ACS)

    Dr Demeter Tzeli

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

    Article • The Journal of Physical Chemistry A, September 2011, American Chemical Society (ACS)

    Dr Demeter Tzeli

  46. A Theoretical Study of Complexes of Crown Ethers with Substituted Ammonium Cations

    Article • September 2011, Springer Science + Business Media

    Dr Demeter Tzeli

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

    Article • Computational and Theoretical Chemistry, April 2011, Elsevier

    Dr Demeter Tzeli

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

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Demeter Tzeli

  49. Theoretical investigation of the complexation of crown ethers and crown ethers of fulleropyrrolidine with (CH3)xNH+4−x, x = 0–4

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Demeter Tzeli

  50. Mind the basis set superposition error

    Article • Chemical Physics Letters, August 2010, Elsevier

    Dr Demeter Tzeli

  51. Accurate ab initio calculations of the ground states of FeC, FeC+, and FeC−

    Article • The Journal of Chemical Physics, May 2010, American Institute of Physics

    Dr Demeter Tzeli

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

    Article • The Journal of Chemical Physics, December 2009, American Institute of Physics

    Dr Demeter Tzeli

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

    Article • The Journal of Physical Chemistry C, July 2009, American Chemical Society (ACS)

    Dr Demeter Tzeli

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

    Article • The Journal of Physical Chemistry C, March 2009, American Chemical Society (ACS)

    Dr Demeter Tzeli

  55. First principles study of the electronic structure and bonding of Mn2

    Article • The Journal of Chemical Physics, October 2008, American Institute of Physics

    Dr Demeter Tzeli

  56. Theoretical Study of Gallium Nitride Molecules, GaN2 and GaN4.

    Article • The Journal of Physical Chemistry A, August 2008, American Chemical Society (ACS)

    Dr Demeter Tzeli

  57. Theoretical study on the electronic states of NaLi

    Article • The Journal of Chemical Physics, August 2008, American Institute of Physics

    Dr Demeter Tzeli

  58. Structure and energetics of InN and GaN dimers

    Article • Chemical Physics, June 2008, Elsevier

    Dr Demeter Tzeli

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

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Dr Demeter Tzeli

  60. 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

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Dr Demeter Tzeli

  61. Theoretical study of adsorption of gallium and gallium nitrides on Si(111)

    Article • Chemical Physics Letters, November 2007, Elsevier

    Dr Demeter Tzeli

  62. Theoretical Investigation on the Electronic and Geometric Structure of GaN2+ and GaN4+

    Article • The Journal of Physical Chemistry A, August 2007, American Chemical Society (ACS)

    Dr Demeter Tzeli

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

    Article • The Journal of Chemical Physics, May 2007, American Institute of Physics

    Dr Demeter Tzeli

  64. Electronic Structure of Cobalt Carbide, CoC

    Article • The Journal of Physical Chemistry A, June 2006, American Chemical Society (ACS)

    Dr Demeter Tzeli

  65. Ab Initio Investigation of the Electronic and Geometric Structure of Magnesium Diboride, MgB2

    Article • The Journal of Physical Chemistry A, November 2005, American Chemical Society (ACS)

    Dr Demeter Tzeli

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

    Article • The Journal of Physical Chemistry A, September 2005, American Chemical Society (ACS)

    Dr Demeter Tzeli

  67. The dipole moments of the excited states of FeC

    Article • The Journal of Chemical Physics, February 2005, American Institute of Physics

    Dr Demeter Tzeli

  68. CH(X2∏, a4∑−) … OH2 and CH2(??3B1, ã1A1) … OH2 interactions. A first principles investigation

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Dr Demeter Tzeli

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

    Article • The Journal of Chemical Physics, January 2004, American Institute of Physics

    Dr Demeter Tzeli

  70. On the dipole moment of the ground state X 3Δ of iron carbide, FeC

    Article • The Journal of Chemical Physics, March 2003, American Institute of Physics

    Dr Demeter Tzeli

  71. First Principles Examination of the Acetylene−Water Clusters, HCCH−(H2O)x, x = 2, 3, and 4

    Article • The Journal of Physical Chemistry A, October 2002, American Chemical Society (ACS)

    Dr Demeter Tzeli

  72. Theoretical investigation of iron carbide, FeC

    Article • The Journal of Chemical Physics, January 2002, American Institute of Physics

    Dr Demeter Tzeli

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

    Article • The Journal of Physical Chemistry A, July 2001, American Chemical Society (ACS)

    Dr Demeter Tzeli

  74. A molecular level study of the aqueous microsolvation of acetylene

    Article • Chemical Physics Letters, June 2001, Elsevier

    Dr Demeter Tzeli

  75. A DFT Study of Adsorption of Gallium and Gallium Nitrides on Si(111)

    Article • Springer Science + Business Media

    Dr Demeter Tzeli