All Stories

  1. Synthesis, structure, aggregation and ion recognition behaviors of a new [1]rotaxane derived from pillar[5]arene and pyridoxal

    Article • Journal of Molecular Structure, November 2025, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  2. Tailoring the Electronic and Structural Properties of Lead-Free A2ZrX6 “Defect” Perovskites: A DFT Study on A-Site Cation and Halogen Substitutions

    Article • Materials, August 2025, MDPI AG

    Dr NEKTARIOS LATHIOTAKIS

  3. First-principles derived force field for h−BN monolayer nanostructures: Applications to sheets, nanotube...

    Article • Physical Review B, April 2025, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  4. The Effect of A-Cation and X-Anion Substitutions on the Electronic and Structural Properties of A2ZrX6 ‘Defect’ Perovskite Materials: A Theoretical Density Functional Theory Study

    Article • Materials, February 2025, MDPI AG

    Dr NEKTARIOS LATHIOTAKIS

  5. Photophysical Investigation of Dyes and Dye-PMMA Systems: Insights into Absorption, Emission, and Charge Transfer Mechanisms

    Article • The Journal of Physical Chemistry A, January 2025, American Chemical Society (ACS)

    Dr NEKTARIOS LATHIOTAKIS

  6. Permeability of gas molecules through sub-nanometer nitrogen-terminated porous graphene membranes: A DFT study

    Article • Journal of Membrane Science, January 2025, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  7. Thermoluminescence characteristics of BeO doped with Si, Mg, and Cr: Density functional theory calculations and One trap – One recombination center model simulations

    Article • Physica B Condensed Matter, January 2025, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  8. High crystal quality and purity Cu2O by consecutive in situ annealing and thermal oxidation of Cu under H2 and O2 at elevated temperatures

    Article • CrystEngComm, January 2025, Royal Society of Chemistry

    Dr NEKTARIOS LATHIOTAKIS

  9. Porous carbon nitride fullerenes: a novel family of porous cage molecules

    Article • Nanoscale Horizons, January 2025, Royal Society of Chemistry

    Dr NEKTARIOS LATHIOTAKIS

  10. Theoretical Investigation of Substitutional Si, Mg, and Cr Doping Effects in Beo. Integration of Density Functional Theory Calculations on One Trap – One Recombination Center Model as an Innovative Approach to Thermoluminescence Analysis

    Article • January 2024, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  11. Theoretical Investigation of Substitutional Si, Mg, and Cr Doping Effects in Beo. Integration of Dft Calculations on One Trap – One Recombination Center Model as an Approach to Thermoluminescence Experimental Analysis

    Article • January 2024, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  12. Effective local potentials for density and density-matrix functional approximations with non-negative screening density

    Article • The Journal of Chemical Physics, May 2023, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  13. Tuning the Photoluminescence and Raman Response of Single-Layer WS2 Crystals Using Biaxial Strain

    Article • The Journal of Physical Chemistry C, February 2023, American Chemical Society (ACS)

    Dr NEKTARIOS LATHIOTAKIS

  14. Hybrid copper halide material with perovskite like structure with tetrahedral units; synthesis, characterization and optical properties

    Article • Polyhedron, February 2023, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  15. Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential

    Article • Frontiers in Chemistry, August 2022, Frontiers

    Dr NEKTARIOS LATHIOTAKIS

  16. Density inversion method for local basis sets without potential auxiliary functions: inverting densities from RDMFT

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Dr NEKTARIOS LATHIOTAKIS

  17. Vapor–liquid–solid growth and properties of one dimensional PbO and PbO/SnO2 nanowires

    Article • Materials Advances, January 2022, Royal Society of Chemistry

    Dr NEKTARIOS LATHIOTAKIS

  18. Uniaxially Strained Graphene: Structural Characteristics and G-Mode Splitting

    Article • Materials, December 2021, MDPI AG

    Dr NEKTARIOS LATHIOTAKIS

  19. Generalized Kohn–Sham equations with accurate total energy and single-particle eigenvalue spectrum

    Article • The Journal of Chemical Physics, December 2021, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  20. Width Dependent Elastic Properties of Graphene Nanoribbons

    Article • Materials, September 2021, MDPI AG

    Dr NEKTARIOS LATHIOTAKIS

  21. Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach

    Article • Scientific Reports, March 2021, Springer Science + Business Media

    Dr NEKTARIOS LATHIOTAKIS

  22. Biaxial strain engineering of CVD and exfoliated single- and bi-layer MoS 2 crystals

    Article • 2D Materials, November 2020, Institute of Physics Publishing

    Dr NEKTARIOS LATHIOTAKIS

  23. Electronic properties of the Sn1−xPbxO alloy and band alignment of the SnO/PbO system: a DFT study

    Article • Scientific Reports, October 2020, Springer Science + Business Media

    Dr NEKTARIOS LATHIOTAKIS

  24. Density-inversion method for the Kohn–Sham potential: Role of the screening density

    Article • The Journal of Chemical Physics, April 2020, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  25. Improving the exchange and correlation potential in density-functional approximations through constraints

    Article • Faraday Discussions, January 2020, Royal Society of Chemistry

    Dr NEKTARIOS LATHIOTAKIS

  26. Defect processes in F and Cl doped anatase TiO2

    Article • Scientific Reports, December 2019, Springer Science + Business Media

    Dr NEKTARIOS LATHIOTAKIS

  27. Epitaxial highly ordered Sb:SnO2nanowires grown by the vapor liquid solid mechanism on m-, r- and a-Al2O3

    Article • Nanoscale Advances, January 2019, Royal Society of Chemistry

    Dr NEKTARIOS LATHIOTAKIS

  28. Performance of the constrained minimization of the total energy in density functional approximations: the electron repulsion density and potential

    Article • Zeitschrift für Physik B Condensed Matter and Quanta, June 2018, Springer Science + Business Media

    Dr NEKTARIOS LATHIOTAKIS

  29. Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study

    Article • The Journal of Chemical Physics, March 2018, American Institute of Physics

    Iris Theophilou, Dr NEKTARIOS LATHIOTAKIS

  30. A torsional potential for graphene derived from fitting to DFT results

    Article • Zeitschrift für Physik B Condensed Matter and Quanta, January 2018, Springer Science + Business Media

    Dr NEKTARIOS LATHIOTAKIS

  31. Interfacing tetrapyridyl-C60 with porphyrin dimers via π-conjugated bridges: artificial photosynthetic systems with ultrafast charge separation

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

    Dr NEKTARIOS LATHIOTAKIS

  32. Theoretical study on perylene derivatives as fluorescent sensors for amines

    Article • Chemical Physics Letters, January 2018, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  33. Atomistic potential for graphene and other sp2 carbon systems

    Article • October 2017, American Chemical Society (ACS)

    Dr NEKTARIOS LATHIOTAKIS

  34. Structural prediction of two-dimensional materials under strain

    Article • 2D Materials, September 2017, Institute of Physics Publishing

    Dr NEKTARIOS LATHIOTAKIS

  35. Relating correlation measures: The importance of the energy gap

    Article • Physical Review A, March 2017, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  36. Structural deformations of two-dimensional planar structures under uniaxial strain: the case of graphene

    Article • Journal of Physics Condensed Matter, March 2017, Institute of Physics Publishing

    Dr NEKTARIOS LATHIOTAKIS

  37. Atomistic potential for graphene and other sp 2 carbon systems

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr NEKTARIOS LATHIOTAKIS

  38. Electron transfer through organic molecular wires: A theoretical study

    Article • Chemical Physics Letters, January 2017, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  39. Towards a formal definition of static and dynamic electronic correlations

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr NEKTARIOS LATHIOTAKIS

  40. Short-range ordering effects on the electronic Bloch spectral function of real materials in the nonlocal coherent-potential approximation

    Article • Physical Review B, December 2016, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  41. Tailoring the spacer type and length in push–pull chromophores. Insights from a systematic theoretical study

    Article • Chemical Physics Letters, June 2016, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  42. Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory

    Article • Journal of Chemical Theory and Computation, May 2016, American Chemical Society (ACS)

    Iris Theophilou, Dr NEKTARIOS LATHIOTAKIS

  43. Spectrum for Nonmagnetic Mott Insulators from Power Functional within Reduced Density Matrix Functional Theory

    Article • Journal of Chemical Theory and Computation, October 2015, American Chemical Society (ACS)

    Dr NEKTARIOS LATHIOTAKIS

  44. Doping induced metal-insulator phase transition in NiO—a reduced density matrix functional theory perspective

    Article • New Journal of Physics, September 2015, Institute of Physics Publishing

    Dr NEKTARIOS LATHIOTAKIS

  45. Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?

    Article • The Journal of Chemical Physics, August 2015, American Institute of Physics

    Iris Theophilou, Dr NEKTARIOS LATHIOTAKIS

  46. Generalized Pauli constraints in reduced density matrix functional theory

    Article • The Journal of Chemical Physics, April 2015, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS, Iris Theophilou

  47. Graphene allotropes under extreme uniaxial strain: an ab initio theoretical study

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Zacharias G Fthenakis, Dr NEKTARIOS LATHIOTAKIS

  48. Constrained Local Potentials for Self-Interaction Correction

    Article • January 2015, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  49. Quasi-particle energy spectra in local reduced density matrix functional theory

    Article • The Journal of Chemical Physics, October 2014, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  50. Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations

    Article • Physical Review A, September 2014, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  51. Theoretical study on the electronic structure of triphenyl sulfonium salts: Electronic excitation and electron transfer processes

    Article • Chemical Physics Letters, May 2014, Elsevier

    Dr NEKTARIOS LATHIOTAKIS, Dr Panagiotis Argitis

  52. Reply to “Comment on ‘Nonanalyticity of the optimized effective potential with finite basis sets’ ”

    Article • Physical Review A, October 2013, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  53. In-plane force fields and elastic properties of graphene

    Article • Journal of Applied Physics, April 2013, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  54. Constraining density functional approximations to yield self-interaction free potentials

    Article • The Journal of Chemical Physics, June 2012, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  55. Nonanalyticity of the optimized effective potential with finite basis sets

    Article • Physical Review A, May 2012, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  56. Correlation measures as benchmarks in reduced density matrix functional theory

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

    Dr NEKTARIOS LATHIOTAKIS

  57. Ionization potentials and electron affinities from reduced-density-matrix functional theory

    Article • Physical Review A, March 2012, American Physical Society (APS)

    Dr Eva Zarkadoula, Dr NEKTARIOS LATHIOTAKIS

  58. Fractional spin in reduced density-matrix functional theory

    Article • The Journal of Chemical Physics, August 2011, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  59. Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory

    Article • Zeitschrift für Physikalische Chemie, April 2010, De Gruyter

    Dr NEKTARIOS LATHIOTAKIS

  60. Size consistency of explicit functionals of the natural orbitals in reduced density matrix functional theory

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

    Dr NEKTARIOS LATHIOTAKIS

  61. ChemInform Abstract: Optical and Magnetic Properties of Boron Fullerenes

    Article • ChemInform, August 2009, Wiley

    Dr NEKTARIOS LATHIOTAKIS

  62. Emitting and electron-transfer electronic states of tertiary amine–fluorophore sensor systems

    Article • Chemical Physics Letters, June 2009, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  63. Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas

    Article • Physical Review A, April 2009, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  64. A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems

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

    Dr NEKTARIOS LATHIOTAKIS

  65. Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems

    Article • Physical Review A, February 2009, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  66. Optical and magnetic properties of boron fullerenes

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr NEKTARIOS LATHIOTAKIS

  67. Tailoring the induced magnetism in carbon-based and non-traditional inorganic nanomaterials

    Article • International Journal of Nanotechnology, January 2009, Inderscience Publishers

    Dr NEKTARIOS LATHIOTAKIS

  68. Codoping: A possible pathway for inducing ferromagnetism in ZnO

    Article • Physical Review B, November 2008, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  69. Reduced density matrix functional for many-electron systems

    Article • Physical Review B, November 2008, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  70. Theoretical study on tertiary amine-fluorophore photoinduced electron transfer (PET) systems

    Article • Journal of Molecular Structure THEOCHEM, October 2008, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  71. Benchmark calculations for reduced density-matrix functional theory

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

    Dr NEKTARIOS LATHIOTAKIS

  72. Empirical functionals for reduced-density-matrix-functional theory

    Article • Physical Review A, March 2008, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  73. Superconducting properties of MgB2 from first principles

    Article • Physica C Superconductivity, June 2007, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  74. Performance of one-body reduced density-matrix functionals for the homogeneous electron gas

    Article • Physical Review B, May 2007, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  75. Discontinuity of the chemical potential in reduced-density-matrix-functional theory

    Article • EPL (Europhysics Letters), March 2007, Institute of Physics Publishing

    Dr NEKTARIOS LATHIOTAKIS

  76. Ab initioprediction of pressure-induced superconductivity in potassium

    Article • Physical Review B, April 2006, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  77. Superconductivity in Lithium, Potassium, and Aluminum under Extreme Pressure: A First-Principles Study

    Article • Physical Review Letters, February 2006, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  78. Open shells in reduced-density-matrix-functional theory

    Article • Physical Review A, September 2005, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  79. Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2

    Article • Journal of Superconductivity and Novel Magnetism, September 2005, Springer Science + Business Media

    Dr NEKTARIOS LATHIOTAKIS

  80. Ab initiotheory of superconductivity. I. Density functional formalism and approximate functionals

    Article • Physical Review B, July 2005, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  81. Ab initiotheory of superconductivity. II. Application to elemental metals

    Article • Physical Review B, July 2005, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  82. Superconducting Properties ofMgB<...

    Article • Physical Review Letters, January 2005, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  83. Density functional theory for superconductors

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    Dr NEKTARIOS LATHIOTAKIS

  84. Oscillatory exchange coupling acrossCu1−x

    Article • Physical Review B, October 2000, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  85. First-principles asymptotics for the oscillatory exchange coupling in Co / Cu / Co of (100), (110), and (111) orientations

    Article • March 2000, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  86. The Fermi Surfaces of Metallic Alloys and the Oscillatory Magnetic Coupling Between Magnetic Layers Separated by Such Alloy Spacers

    Article • January 2000, Springer Science + Business Media

    Dr NEKTARIOS LATHIOTAKIS

  87. Oscillatory Exchange Coupling across Cr ( 1 − x ) V x Alloy Spacers

    Article • Physical Review Letters, July 1999, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  88. The dilemma of the rigid band model arising from measurements of the oscillatory exchange coupling across Cr(1−x)Mox alloy spacers

    Article • Journal of Magnetism and Magnetic Materials, June 1999, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  89. The Fermi surface of random-metallic alloys and the oscillatory magnetic coupling across alloy spacers

    Article • Journal of Physics Condensed Matter, November 1998, Institute of Physics Publishing

    Dr NEKTARIOS LATHIOTAKIS

  90. Asymptotic behaviour of the oscillatory exchange coupling across alloy spacers: a first-principles approach

    Article • Philosophical Magazine B, November 1998, Taylor & Francis

    Dr NEKTARIOS LATHIOTAKIS

  91. Asymptotic behaviour of the oscillatory exchange coupling across alloy spacers: A first-principles approach

    Article • Philosophical Magazine B, November 1998, Taylor & Francis

    Dr NEKTARIOS LATHIOTAKIS

  92. Periods and damping of the oscillatory exchange coupling across Cu(1−x)Nix alloy spacers

    Article • Journal of Magnetism and Magnetic Materials, June 1998, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  93. The reconstruction of the Si(110) surface and its interaction with Si adatoms

    Article • July 1997, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  94. Study of Magnetic Clusters Using a Tight Binding Molecular Dynamics Approach

    Article • January 1997, Springer Science + Business Media

    Dr NEKTARIOS LATHIOTAKIS

  95. Magnetic properties of clusters of transition metal atoms

    Article • EPL (Europhysics Letters), October 1996, Institute of Physics Publishing

    Dr NEKTARIOS LATHIOTAKIS

  96. Magnetic properties of Ni and Fe clusters: a tight binding molecular dynamics study

    Article • Chemical Physics Letters, September 1996, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  97. Tight binding molecular dynamics study of Ni clusters

    Article • The Journal of Chemical Physics, January 1996, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  98. Structure and Stability of Ni Clusters: A Tight-Binding Molecular-Dynamics Study

    Article • EPL (Europhysics Letters), January 1995, Institute of Physics Publishing

    Dr NEKTARIOS LATHIOTAKIS

  99. Tight-binding molecular-dynamics study of transition-metal clusters

    Article • September 1994, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  100. The applicability of scaling laws in tight-binding molecular-dynamics

    Article • Solid State Communications, September 1993, Elsevier

    Dr NEKTARIOS LATHIOTAKIS