• G. Kalosakas, N. N. Lathiotakis, K. Papagelis, “Width Dependent Elastic Properties of Graphene Nanoribbons”, Materials 2021, 14, 5042.
  DOI: 10.3390/ma14175042
• P.‐P. Filippatos, A. Soultati, N. Kelaidis, Christos Petaroudis, A.‐A. Alivisatou, C. Drivas, S. Kennou, E. Agapaki, G. Charalampidis, A. R. bin M. Yusoff, N. N. Lathiotakis, A. G. Coutsolelos, D. Davazoglou, M. Vasilopoulou, A. Chroneos, “Preparation of hydrogen, fluorine and chlorine doped and co‐doped titanium dioxide photocatalysts: a theoretical and experimental approach”, Sci. Rep. 2021, 11, 5700.
  DOI: 10.1038/s41598-021-81979-x
• Michail, D. Anestopoulos, K. Filintoglou, N. Delikoukos, S. Grammatikopoulos, S. Tsirkas, N. N. Lathiotakis, J. Parthenios, K. Papagelis, “Biaxial strain engineering of CVD and exfoliated single- and bi-layer MoS₂ crystals”, 2D Materials 2021, 8, 015023.
  DOI: 10.1088/2053-1583/abc2de

2020

• N. Kelaidis, S. Bousiadi, M. Zervos, A. Chroneos, N. N. Lathiotakis, “Electronic properties of the Sn_1-xPb_xO alloy and band alignment of the SnO/PbO system: a DFT study”, Sci. Rep. 2020, 10, 16828.
• DOI:10.1038/s41598-020-73703-y
• T. J. Callow, B. J. Pearce, T. Pitts, N. N. Lathiotakis, M. J. P. Hodgson, N. I. Gidopoulos, “Improving the exchange and correlation potential in density functional approximations through constraints”, Faraday Discuss. 2020, 224, 126.
• DOI:10.1039/D0FD00069H
• T. J. Callow, N. N. Lathiotakis, N. I. Gidopoulos, “Density-inversion method for the Kohn-Sham potential: role of the screening density”, J. Chem. Phys. 2020, 152, 164114.
• DOI:10.1063/5.0005781

2019

• P-P. Filippatos, N. Kelaidis, M. Vasilopoulou, D. Davazoglou, N. N. Lathiotakis, A. Chroneos, “Defect processes in F and Cl doped anatase TiO₂”, Sci. Rep. 2019, 9, 19970.
  DOI: 10.1038/s41598-019-55518-8
• M. Zervos, N. N. Lathiotakis, N. Kelaidis, A. Othonos, E. Tanasa, E. Vasile, “Epitaxial highly ordered Sb:SnO₂ nanowires grown by the vapor liquid solid mechanism on m-, r-and a-Al₂O₃”, Nanoscale Advances 2019, 1, 1980.
  DOI: 10.1039/c9na00074g

2018

• C. Stangel, F. Plass, A. Charisiadis, E. Giannoudis, G. Charalambidis, K. Karikis, G. Rotas, G. E. Zervaki, N. N. Lathiotakis, N. Tagmatarchis, A. Kahnt, A. G. Koutsolelos, “Interfacing tetrapyridyl-C-60 with porphyrin dimers via -conjugated bridges: artificial photosynthetic systems with ultrafast charge separation”, Phys. Chem. Chem. Phys. 2018, 20, 21269.
  DOI: 10.1039/c8cp03172j
• T. Pitts, N. I. Gidopoulos, N. N. Lathiotakis, “Performance of the constrained minimization of the total energy in density functional approximations: the electron repulsion density and potential”, Eur. Phys. 2018 J. B 91, 130.
  DOI: 10.1140/epjb/e2018-90123-8
• Theophilou, N. N. Lathiotakis, N. Helbig , “Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study”, J. Chem. Phys. 2018, 148, 114108.
  DOI: 10.1063/1.5020978
• G. D. Chatzidakis, G. Kalosakas, Z. G. Fthenakis, and N. N. Lathiotakis, “A torsional potential for graphene derived from fitting to DFT results”, Eur. Phys. J. B, 2018, 91, 11.
  DOI: 10.1140/epjb/e2017-80444-5
• N. N. Lathiotakis, I. S. K. Kerkines, G. Theodorakopoulos, I. D. Petsalakis, “Theoretical study on perylene derivatives as fluorescent sensors for amines”, Chem. Phys. Lett. 2018, 691, 388.
  DOI: 10.1016/j.cplett.2017.11.046

2017

• Z. G. Fthenakis, G. Kalosakas, G. D. Chatzidakis, C. Galiotis, K. Papagelis, and N. N. Lathiotakis, “Atomistic potential for graphene and other sp2 carbon systems”, Phys. Chem. Chem. Phys. 2017, 19, 30925.
  DOI: 10.1039/c7cp06362h
• P. Borlido, C. Steigemann, N. N. Lathiotakis, M.A.L. Marques and S. Botti, “Structural prediction of two-dimensional materials under strain”, 2D Mater. 2017, 4, 045009.
  DOI: 10.1088/2053-1583/aa85c6
• C. L. Benavides-Riveros, N. N. Lathiotakis, M. A. L. Marques, “Towards a formal definition of static and dynamic electronic correlations”, Phys. Chem. Chem. Phys. 2017, 19, 12655.
  DOI: 10.1039/C7CP01137G
• C. L. Benavides-Riveros, N. N. Lathiotakis, C. Schilling, M. A. L. Marques, “Relating correlation measures: The importance of the energy gap”, Phys. Rev. A 2017, 95, 032507.
  DOI: 10.1103/PhysRevA.95.032507
• Z. G. Fthenakis, N. N. Lathiotakis, “Structural deformations of two-dimensional planar structures under uniaxial strain: The case of graphene”, J. Phys. Cond. Matt. 2017, 29, 175401.
  DOI: 10.1088/1361-648X/aa63d5
• N. N. Lathiotakis, G. Theodorakopoulos, I. D. Petsalakis, “Electron transfer through organic molecular wires: A theoretical study”, Chem. Phys. Lett. 2017, 667, 45.
  DOI: 10.1016/j.cplett.2016.11.044

2016

• Al. Marmodoro, A. Ernst, S. Ostanin, L. Sandratskii, P. E. Trevisanutto, N. N. Lathiotakis, and J. B. Staunton, “Short-range ordering effects on the electronic Bloch spectral function of real materials in the nonlocal coherent-potential approximation”, Phys. Rev. B 2016, 94, 224205.
  DOI: 10.1103/PhysRevB.94.224205
• I. Theophilou, N. N. Lathiotakis, N. Helbig, “Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory”, J. Chem. Theory Comput. 2016, 12, 2668.
  DOI: 10.1021/acs.jctc.6b00257
• S. K. Kerkines, N. N. Lathiotakis, G. Theodorakopoulos, I. D. Petsalakis, “Tailoring the spacer type and length in push-pull chromophores. Insights from a systematic theoretical study”, Chem. Phys. Lett. 2016, 653, 178. 
  DOI: 10.1016/j.cplett.2016.04.072

2015

• Y. Shinohara, S. Sharma, S. Shallcross, N. N. Lathiotakis, E.K.U. Gross, “Spectrum for Nonmagnetic Mott Insulators from Power Functional within Reduced Density Matrix Functional Theory”, J. Chem. Theory Comput. 2015, 11, 4895.
  DOI: 10.1021/acs.jctc.5b00661
• Y. Shinohara, S. Sharma, J.K. Dewhurst, S. Shallcross, N. N. Lathiotakis and E.K.U. Gross, “Doping induced metal-insulator phase transition in NiO-a reduced density matrix functional theory perspective”, New J. Phys. 2015, 17, 093038.
  DOI: 10.1088/1367-2630/17/9/093038
• I. Theophilou, N. N. Lathiotakis, N.I. Gidopoulos, A. Rubio, and N. Helbig, “Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?”, J. Chem. Phys. 2015, 143, 054106.
  DOI: 10.1063/1.4927784
• Nikitas Gidopoulos, N. N. Lathiotakis, “Constrained local potentials for self-interaction correction”, Adv. Atom. Mol. Opt. Phys. 2015, 64, 129.
  DOI: 10.1016/bs.aamop.2015.06.003
• Z. G. Fthenakis, N. N. Lathiotakis, “Graphene allotropes under extreme uniaxial strain: An ab-initio theoretical study”, Phys. Chem. Chem. Phys. 2015, 17, 16418.
  DOI: 10.1039/C5CP02412A  
• I. Theophilou, N. N. Lathiotakis, M. A. L. Marques, N. Helbig, “Generalized Pauli constraints in reduced density matrix functional theory”, J. Chem. Phys. 2015, 142, 154108.
  DOI: 10.1063/1.4918346

2014

• N. N. Lathiotakis, N. Helbig, A. Rubio, N. I. Gidopoulos, “Quasi-particle energy spectra in local reduced density matrix functional theory”, J. Chem. Phys. 2014, 141, 164120.
  DOI: 10.1063/1.4899072
• N. N. Lathiotakis, N. Helbig, A. Rubio, N. I. Gidopoulos, “Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations”, Phys. Rev. A 2014, 90, 032511.
• DOI:10.1103/PhysRevA.90.032511
• I.D. Petsalakis, G. Theodorakopoulos, N. N. Lathiotakis, D. G. Georgiadou, M. Vasilopoulou, P. Argitis, “Theoretical study on the electronic structure of triphenyl sulfonium salts: Electronic excitation and electron transfer processes”, Chem. Phys. Lett. 2014, 601, 63.
  DOI: 10.1016/j.cplett.2014.03.086

2013

• N. I. Gidopoulos and N. N. Lathiotakis, “Reply to Comment on Nonanalyticity of the optimized effective potential with finite basis sets”, Phys. Rev. A 2013, 88, 046502.
  DOI: 10.1103/PhysRevA.88.046502
• G. Kalosakas, N. N. Lathiotakis, K. Galiotis, K. Papaggelis, “In-plane force fields and elastic properties of graphene”, J. App. Phys. 2013, 113, 134307.
  DOI: 10.1063/1.4798384
• N. N. Lathiotakis, “Correlation Measures as Benchmarks in Reduced Density Matrix Functional Theory”, Int. J. Quant. Chem. 2013, 113, 762.
  DOI: 10.1002/qua.24069

2012

•  N. I. Gidopoulos, and N. N. Lathiotakis, “Constraining density functional approximations to yield self-interaction free potential”, J. Chem. Phys. 2012, 136, 224109.
  DOI: 10.1063/1.4728156
• N. I. Gidopoulos, and N. N. Lathiotakis, “Nonanalyticity of the optimized effective potential with finite basis sets”, Phys. Rev. A 2012, 85, 052508.
  DOI: 10.1103/PhysRevA.85.052508
• E. N. Zarkadoula, S. Sharma, J. K. Dewhurst, E. K. U. Gross, and N. N. Lathiotakis, “Ionization potentials and electron affinities from reduced-density-matrix functional theory”, Phys. Rev A 2012, 85, 032504.
  DOI: 10.1103/PhysRevA.85.032504

2011

• N. Helbig, G. Theodorakopoulos, and N. N. Lathiotakis, “Fractional spin in reduced density-matrix functional theory”, J. Chem. Phys. 2011, 135, 054109.
  DOI: 10.1063/1.3615955

2010

• N. N. Lathiotakis, N. I. Gidopoulos, N. Helbig, “Size consistency of explicit functionals of the natural orbitals in reduced density matrix functional”, J. Chem. Phys. 2010, 132, 084105.
  DOI: 10.1063/1.3324699
• N. N. Lathiotakis, S. Sharma, N. Helbig, J. K. Dewhurst, M. A. L. Marques, F. G. Eich, T. Baldsiefen, A. Zacarias, and E. K. U. Gross, “Discontinuities of the chemical potential in Reduced Density Matrix Functional Theory”, Zeitschrift für Physikalische Chemie 2010, 224, 467.
  DOI: 10.1524/zpch.2010.6118

2009

• I. D. Petsalakis, I. S. K. Kerkines, N. N. Lathiotakis, and G. Theodorakopoulos, “Emitting and electron-transfer electronic states of tertiaryamine-fluorophore sensor systems”, Chem. Phys. Lett. 2009, 474, 278.
  DOI: 10.1016/j.cplett.2009.04.080
•  N. N. Lathiotakis, S. Sharma, J. K. Dewhurst, F. G. Eich, M. A. L. Marques, and E. K. U. Gross, “Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas”, Phys. Rev. A 2009, 79, 040501(R).
  DOI: 10.1103/PhysRevA.79.040501
• N. N. Lathiotakis, N. Helbig, A. Zacarias, and E. K. U. Gross, “A Functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems”, J. Chem. Phys, 2009, 130, 064109.
  DOI: 10.1063/1.3073053
• N. Helbig, N. N. Lathiotakis, E. K. U. Gross, “Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems”, Phys. Rev. A 2009, 79, 022504.
  DOI: 10.1103/PhysRevA.79.022504
•  A. N. Andriotis, R. M. Sheetz, N. N. Lathiotakis, M. Menon, “Tailoring the induced magnetism in Carbon-based and non-traditional inorganic nanomaterials”, Int. J. Nanotechnol., 2009, 6, 164.
  DOI: 10.1504/IJNT.2009.021714
•  S. Botti, A. Castro, N. N. Lathiotakis, X. Andrade, M. A. L. Marques, “Optical and magnetic properties of boron fullerenes”, Phys. Chem. Chem. Phys. 2009, 11, 4523.
  DOI: 10.1039/b902278c

2008

• N. N. Lathiotakis, A. N. Andriotis, M. Menon, “Codoping: A possible pathway for inducing ferromagnetism in ZnO”, Phys. Rev. B, 2008, 78, 193311.
  DOI: 10.1103/PhysRevB.78.193311                            
• S. Sharma, J. K. Dewhurst, N. N. Lathiotakis, E. K. U. Gross “Reduced Density Matrix Functional for Many-Electron Systems”, Phys. Rev. B, 2008, 78, 201103(R).
  DOI: 10.1103/PhysRevB.78.201103
• I. D. Petsalakis, N. N. Lathiotakis, and G. Theodorakopoulos, “Theoretical study on tertiary amine-fluorophore photoinduced electron transfer (PET) systems”, J. Mol. Struct.: THEOCHEM, 2008, 867, 64.
  DOI: 10.1016/j.theochem.2008.07.025
• N. N. Lathiotakis, and M.A.L. Marques, “Benchmark calculations for reduced density-matrix functional theory”, J. Chem. Phys., 2008, 128, 184103.
  DOI: 10.1063/1.2899328
• M.A.L. Marques and N. N. Lathiotakis, “Empirical functionals for reduced-density-matrix-functional theory”, Phys. Rev. A, 2008, 77, 032509.
  DOI: 10.1103/PhysRevA.77.032509

2007

•  A. Floris, A. Sanna, M. Lüders, G. Profeta, N. N. Lathiotakis, M.A. L. Marques, C. Franchini, E. K. U. Gross, A. Continenza, and S. Massidda, “Superconducting properties of MgB2 from first principles”, Physica C 2007, 456, 45.
  DOI: 10.1016/j.physc.2007.01.026
•  N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, “Performance of one-body reduced density-matrix functionals for the homogeneous electron gas”, Phys. Rev. B 2007, 75, 195120.
  DOI: 10.1103/PhysRevB.75.195120
• N. Helbig, N. N. Lathiotakis, M. Albrecht, E. K. U. Gross, “Discontinuity of the chemical potential in reduced density matrix functional theory”, Europhysics Letters 2007, 77, 67003.
  DOI: 10.1209/0295-5075/77/67003

2006

• A. Sanna, C. Franchini, A. Floris, G. Profeta, N. N. Lathiotakis, M. Lüders, M. A. L. Marques, E. K. U. Gross, A. Continenza, and S. Massidda, “Ab initio prediction of pressure-induced superconductivity in potassium”, Phys. Rev. B 2006, 73, 144512.
  DOI: 10.1103/PhysRevB.73.144512
• G. Profeta, C. Franchini, N. N. Lathiotakis, A. Floris, A. Sanna, M. A. L. Marques, M. Lüders, S. Massidda, E. K. U. Gross, and A. Continenza, “Superconductivity in lithium, potassium and aluminum under extreme pressure: A first-principles study”, Phys. Rev. Lett. 2006, 96, 047003.
  DOI: 10.1103/PhysRevLett.96.047003

2005

•  A. Continenza, G. Profeta, A. Floris, C. Franchini, S. Massidda, N. N. Lathiotakis, M. A. L. Marques, M. Lüders and E. K. U. Gross, “Ab-initio computation of superconducting properties of elemental superconductors and MgB2”, Journal of Superconductivity, 2005, 18, 649.
  DOI: 10.1007/s10948-005-0052-8
•  N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, “Open shells in reduced-density-matrix-functional theory”, Phys. Rev. A 2005, 72, 030501(R).
  DOI: 10.1103/PhysRevA.72.030501
• M. A. L. Marques, M. Lüders, N. N. Lathiotakis, G. Profeta, A. Floris, L. Fast, A. Continenza, E. K. U. Gross, S. Massidda, “Ab-initio theory of superconductivity. II Application to elemental metals”, Phys. Rev. B 2005, 72, 024546.
  DOI: 10.1103/PhysRevB.72.024546
• M. Lüders, M. A. L. Marques, N. N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, E. K. U. Gross, “Ab-initio theory of superconductivity.  I Density functional formalism and approximate functionals”, Phys. Rev. B 2005, 72, 024545.
  DOI: 10.1103/PhysRevB.72.024545
• A. Floris, G. Profeta, N. N. Lathiotakis, M. Lüders, M. A. L. Marques, C. Franchini, E. K. U. Gross, A. Continenza, S. Massidda, “Superconducting properties of MgB2 from first principles”, Phys. Rev. Lett. 2005, 94, 037004.
  DOI: 10.1103/PhysRevLett.94.037004

2004

• N. N. Lathiotakis, M. A. L. Marques, M. Lüders, L. Fast, E. K. U. Gross, “Density functional theory for superconductors”, Int. J. Quant. Chem. 2004, 99, 790.
  DOI: 10.1002/qua.20044

2000

•  N. N. Lathiotakis, B. L. Györffy, E. Bruno, B. Ginatempo, “Oscillatory Exchange Coupling across Cu_(1-x)Ni_x spacers: A first principles calculation of the amplitudes and phases using asymptotic analysis”, Phys. Rev. B 2000, 62, 9005.
  DOI: 10.1103/PhysRevB.62.9005
•  N. N. Lathiotakis, B. L. Györffy and B. Ujfalussy, “First Principles Asymptotics for the Oscillatory Exchange Coupling in Co/Cu/Co of (100), (110) and (111) orientations”, Phys. Rev. B 2000, 61, 6854.
  DOI: 10.1103/PhysRevB.61.6854

1999

•  N. N. Lathiotakis, B. L. Györffy, B. Ginatempo, E. Bruno, S. S. P. Parkin, “Oscillatory Exchange Coupling across Cr_(1-x)V_x Alloy spacers”, Phys. Rev. Lett. 1999, 83, 215.
  DOI: 10.1103/PhysRevLett.83.215
• N. N. Lathiotakis, B. L. Györffy, B. Ginatempo, E. Bruno, “The dilemma of the Rigid Band Model arising from measurements of the Oscillatory Exchange Coupling across Cr_(1-x)Mo_x alloy spacers”, J. Mag. Mag. Matt. 1999, 198-199, 445.
  DOI: 10.1016/S0304-8853(98)01167-6

1998

• N. N. Lathiotakis, B. L. Györffy, J. Staunton, “The Fermi Surface of Random Metallic Alloys and the Oscillatory Magnetic Coupling across Alloy Spacers”, J. Phys.: Condens. Matt. 1998, 10, 10357.
  DOI: 10.1088/0953-8984/10/46/002
• B. Ujfalussy, N. N. Lathiotakis, B.L. Györffy, J.B. Staunton, “Asymptotic behavior of the Oscillatory Exchange Coupling across Alloy Spacers: a first-principles approach”, Phil. Mag. B 1998, vol. 78, 577.
  DOI: 10.1080/13642819808206762
• N. N. Lathiotakis, B. L. Györffy, J. Staunton, B. Ujfalussy, “Periods and Damping of the Oscillatory Exchange Coupling across Cu_(1-x) Ni_x Alloy Spacer”, Journal of Mag. and Mag. Matt. 1998, 185, 293.
  DOI: 10.1016/S0304-8853(98)00041-9

1997

• M. Menon, N. N. Lathiotakis, A. N. Andriotis, “The reconstruction of the Si(110) surface and its interaction with Si adatoms”, Phys. Rev. B 1997, 56, 1412.
  DOI: 10.1103/PhysRevB.56.1412

1996

• A. N. Andriotis, N. N. Lathiotakis, M. Menon, “Magnetic properties of Clusters of Transition Metal Atoms”, Europhys. Lett. 1996, 36, 37.
  DOI: 10.1209/epl/i1996-00184-7
• A. N. Andriotis, N. N. Lathiotakis, M. Menon, “Magnetic properties of Ni and Fe clusters: a tight binding molecular dynamics study”, Chem. Phys. Lett. 1996, 260, 15.
  DOI: 10.1016/0009-2614(96)00850-0
• N. N. Lathiotakis, A. N. Andriotis, M. Menon, J. Connolly, “Tight binding molecular dynamics study of Ni clusters”, J. Chem. Phys. 1996, 104, 992.
  DOI: 10.1063/1.470823

1995

• N. N. Lathiotakis, A. N. Andriotis, M. Menon and J. Connolly, “Structure and Stability of Ni Clusters: A Tight-Binding Molecular Dynamics Study”, Europhys. Lett. 1995, 29, 135.
  DOI: 10.1209/0295-5075/29/2/005

1994

• M. Menon, J. Connolly, N. Lathiotakis and A. Andriotis, “Tight-Binding Molecular- Dynamics Study of transition metal clusters”, Phys. Rev B 1994, 50, 8903.
  DOI: 10.1103/PhysRevB.50.8903

1993

• N. Lathiotakis and A. N. Andriotis, “The applicability of scaling laws in Tight-Binding Molecular-Dynamics”, Sol. St. Com. 1993, 87, 871.
  DOI: 10.1016/0038-1098(93)90720-8