Electronic properties of the Sn1−xPbxO alloy and band alignment of the SnO/PbO system: a DFT study von Kelaidis, N., Bousiadi, S., Zervos, M., Chroneos, A., Lathiotakis, N. N.

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Constraining density functional approximations to yield self-interaction free potentials von Gidopoulos, Nikitas I, Lathiotakis, Nektarios N

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Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach von Filippatos, Petros-Panagis, Soultati, Anastasia, Kelaidis, Nikolaos, Petaroudis, Christos, Alivisatou, Anastasia-Antonia, Drivas, Charalampos, Kennou, Stella, Agapaki, Eleni, Charalampidis, Georgios, Yusoff, Abd. Rashid bin Mohd, Lathiotakis, Nektarios N., Coutsolelos, Athanassios G., Davazoglou, Dimitris, Vasilopoulou, Maria, Chroneos, Alexander

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Spectrum for Nonmagnetic Mott Insulators from Power Functional within Reduced Density Matrix Functional Theory von Shinohara, Y, Sharma, S, Shallcross, S, Lathiotakis, N. N, Gross, E. K. U

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Superconducting properties of MgB2 from first principles von FLORIS, A, PROFETA, G, LATHIOTAKIS, N. N, LÜDERS, M, MARQUES, M. A. L, FRANCHINI, C, GROSS, E. K. U, CONTINENZA, A, MASSIDDA, S

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Improving the exchange and correlation potential in density-functional approximations through constraints von Callow, Timothy J, Pearce, Benjamin J, Pitts, Tom, Lathiotakis, Nektarios N, Hodgson, Matthew J. P, Gidopoulos, Nikitas I

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Superconductivity in lithium, potassium, and aluminum under extreme pressure: a first-principles study von Profeta, G, Franchini, C, Lathiotakis, N N, Floris, A, Sanna, A, Marques, M A L, Lüders, M, Massidda, S, Gross, E K U, Continenza, A

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Doping induced metal-insulator phase transition in NiO-a reduced density matrix functional theory perspective von Shinohara, Y, Sharma, S, Dewhurst, J K, Shallcross, S, Lathiotakis, N N, Gross, E K U

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Benchmark calculations for reduced density-matrix functional theory von Lathiotakis, N. N., Marques, Miguel A. L.

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Correlation measures as benchmarks in reduced density matrix functional theory von Lathiotakis, N. N.

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Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential von Fthenakis, Zacharias G., Petsalakis, Ioannis D., Tozzini, Valentina, Lathiotakis, Nektarios N.

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Width Dependent Elastic Properties of Graphene Nanoribbons von Kalosakas, George, Lathiotakis, Nektarios N., Papagelis, Konstantinos

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Density inversion method for local basis sets without potential auxiliary functions: inverting densities from RDMFT von Bousiadi, Sofia, Gidopoulos, Nikitas I, Lathiotakis, Nektarios N

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Generalized Kohn–Sham equations with accurate total energy and single-particle eigenvalue spectrum von Pitts, Thomas C., Lathiotakis, Nektarios N., Gidopoulos, Nikitas

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Uniaxially Strained Graphene: Structural Characteristics and G-Mode Splitting von Kalosakas, George, Lathiotakis, Nektarios N, Papagelis, Konstantinos

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Size consistency of explicit functionals of the natural orbitals in reduced density matrix functional theory von Lathiotakis, N. N., Gidopoulos, N. I., Helbig, N.

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Ionization potentials and electron affinities from reduced-density-matrix functional theory von Zarkadoula, E. N., Sharma, S., Dewhurst, J. K., Gross, E. K. U., Lathiotakis, N. N.

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Density-inversion method for the Kohn–Sham potential: Role of the screening density von Callow, Timothy J., Lathiotakis, Nektarios N., Gidopoulos, Nikitas I.

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Effective local potentials for density and density-matrix functional approximations with non-negative screening density von Pitts, Thomas C., Bousiadi, Sofia, Gidopoulos, Nikitas I., Lathiotakis, Nektarios N.

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Graphene allotropes under extreme uniaxial strain: an ab initio theoretical study von Fthenakis, Zacharias G, Lathiotakis, Nektarios N

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