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Frontiers in Chemistry
|
September 15, 2022
Evaluating the performance of ReaxFF potentials for sp<sup>2</sup> carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential
Zacharias G Fthenakis, Ioannis D Petsalakis, Valentina Tozzini, et al.
Materials (Basel, Switzerland)
|
February 13, 2025
The Effect of A-Cation and X-Anion Substitutions on the Electronic and Structural Properties of A<sub>2</sub>ZrX<sub>6</sub> 'Defect' Perovskite Materials: A Theoretical Density Functional Theory Study
Christina Kolokytha, Nektarios N Lathiotakis, Andreas Kaltzoglou, et al.
The Journal of Chemical Physics
|
February 19, 2009
A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
N N Lathiotakis, N Helbig, A Zacarias, et al.
The Journal of Chemical Physics
|
April 24, 2015
Generalized Pauli constraints in reduced density matrix functional theory
Iris Theophilou, Nektarios N Lathiotakis, Miguel A L Marques, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Spectrum for nonmagnetic mott insulators from power functional within reduced density matrix functional theory
Y Shinohara, S Sharma, S Shallcross, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 29, 2009
Optical and magnetic properties of boron fullerenes
Silvana Botti, Alberto Castro, Nektarios N Lathiotakis, et al.
Nanoscale Advances
|
September 22, 2022
Epitaxial highly ordered Sb:SnO<sub>2</sub> nanowires grown by the vapor liquid solid mechanism on m-, r- and a-Al<sub>2</sub>O<sub>3</sub>
M Zervos, N Lathiotakis, N Kelaidis, et al.
The Journal of Chemical Physics
|
August 10, 2015
Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?
Iris Theophilou, Nektarios N Lathiotakis, Nikitas I Gidopoulos, et al.
Scientific Reports
|
December 29, 2019
Defect processes in F and Cl doped anatase TiO<sub>2</sub>
Petros-Panagis Filippatos, Nikolaos Kelaidis, Maria Vasilopoulou, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 15, 2017
Atomistic potential for graphene and other sp<sup>2</sup> carbon systems
Zacharias G Fthenakis, George Kalosakas, Georgios D Chatzidakis, et al.
Page
of 4
Search research articles
Search
Showing results (21-30 of 36) with videos related to
Sort By:
Page
of 4
Frontiers in Chemistry
|
September 15, 2022
Evaluating the performance of ReaxFF potentials for sp<sup>2</sup> carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential
Zacharias G Fthenakis, Ioannis D Petsalakis, Valentina Tozzini, et al.
Materials (Basel, Switzerland)
|
February 13, 2025
The Effect of A-Cation and X-Anion Substitutions on the Electronic and Structural Properties of A<sub>2</sub>ZrX<sub>6</sub> 'Defect' Perovskite Materials: A Theoretical Density Functional Theory Study
Christina Kolokytha, Nektarios N Lathiotakis, Andreas Kaltzoglou, et al.
The Journal of Chemical Physics
|
February 19, 2009
A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
N N Lathiotakis, N Helbig, A Zacarias, et al.
The Journal of Chemical Physics
|
April 24, 2015
Generalized Pauli constraints in reduced density matrix functional theory
Iris Theophilou, Nektarios N Lathiotakis, Miguel A L Marques, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Spectrum for nonmagnetic mott insulators from power functional within reduced density matrix functional theory
Y Shinohara, S Sharma, S Shallcross, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 29, 2009
Optical and magnetic properties of boron fullerenes
Silvana Botti, Alberto Castro, Nektarios N Lathiotakis, et al.
Nanoscale Advances
|
September 22, 2022
Epitaxial highly ordered Sb:SnO<sub>2</sub> nanowires grown by the vapor liquid solid mechanism on m-, r- and a-Al<sub>2</sub>O<sub>3</sub>
M Zervos, N Lathiotakis, N Kelaidis, et al.
The Journal of Chemical Physics
|
August 10, 2015
Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?
Iris Theophilou, Nektarios N Lathiotakis, Nikitas I Gidopoulos, et al.
Scientific Reports
|
December 29, 2019
Defect processes in F and Cl doped anatase TiO<sub>2</sub>
Petros-Panagis Filippatos, Nikolaos Kelaidis, Maria Vasilopoulou, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 15, 2017
Atomistic potential for graphene and other sp<sup>2</sup> carbon systems
Zacharias G Fthenakis, George Kalosakas, Georgios D Chatzidakis, et al.
Page
of 4