Zobrazeno 1 - 10
of 87
pro vyhledávání: '"Nektarios N, Lathiotakis"'
Publikováno v:
Frontiers in Chemistry, Vol 10 (2022)
We study the performance of eleven reactive force fields (ReaxFF), which can be used to study sp2 carbon systems. Among them a new hybrid ReaxFF is proposed combining two others and introducing two different types of C atoms. The advantages of that p
Externí odkaz:
https://doaj.org/article/f06854e7197c44ec98c26e4ceded42ad
Autor:
Petros-Panagis Filippatos, Anastasia Soultati, Nikolaos Kelaidis, Christos Petaroudis, Anastasia-Antonia Alivisatou, Charalampos Drivas, Stella Kennou, Eleni Agapaki, Georgios Charalampidis, Abd. Rashid bin Mohd Yusoff, Nektarios N. Lathiotakis, Athanassios G. Coutsolelos, Dimitris Davazoglou, Maria Vasilopoulou, Alexander Chroneos
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
Abstract Titanium dioxide (TiO2) has a strong photocatalytic activity in the ultra-violet part of the spectrum combined with excellent chemical stability and abundance. However, its photocatalytic efficiency is prohibited by limited absorption within
Externí odkaz:
https://doaj.org/article/78777c6f328647118788407e7938595c
Autor:
Antonios Michail, Dimitris Anestopoulos, Nikos Delikoukos, Spyridon Grammatikopoulos, Sotirios A. Tsirkas, Nektarios N. Lathiotakis, Otakar Frank, Kyriakos Filintoglou, John Parthenios, Konstantinos Papagelis
Publikováno v:
The Journal of Physical Chemistry C. 127:3506-3515
Publikováno v:
Materials, Vol 15, Iss 1, p 67 (2021)
The potential use of graphene in various strain engineering applications requires an accurate characterization of its properties when the material is under different mechanical loads. In this work, we present the strain dependence of the geometrical
Externí odkaz:
https://doaj.org/article/8f5086a15e4c42b98dd70ebf644f07a8
Publikováno v:
Materials, Vol 14, Iss 17, p 5042 (2021)
The mechanical response of graphene nanoribbons under uniaxial tension, as well as its dependence on the nanoribbon width, is presented by means of numerical simulations. Both armchair and zigzag edged graphene nanoribbons are considered. We discuss
Externí odkaz:
https://doaj.org/article/7ce6ed895d92483da2391cf863488666
Publikováno v:
The Journal of Chemical Physics, 2023, Vol.158(18), pp.184105 [Peer Reviewed Journal]
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. {\bf 136}, 224109 (2012)]. As illustrated, a convenient variational
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b14aa3a73bef4d4d3797876af207291c
http://arxiv.org/abs/2304.10875
http://arxiv.org/abs/2304.10875
Autor:
Nikolaos Kelaidis, Matthew Zervos, Nektarios N. Lathiotakis, Alexander Chroneos, Eugenia Tanasă, Eugeniu Vasile
Publikováno v:
Materials Advances. 3:1695-1702
Growth of PbO for energy applications and conversion of SnO2/PbO into SnO2/PbO2.
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(32)
A density inversion method is presented, to obtain the constrained, optimal, local potential that has a prescribed asymptotic behaviour and reproduces optimally any given ground-state electronic density. This work builds upon the method of [Callow
Autor:
Anna Ioannou, George C. Anyfantis, Karmen Milonakou-Koufoudaki, George Danezis, Constatinos A. Georgiou, Vassilis Psycharis, Catherine P. Raptopoulou, Constantina Kollia, Nikolaos Kelaidis, Nektarios N. Lathiotakis, George A. Mousdis
Publikováno v:
Polyhedron. 231:116247
Publikováno v:
The Journal of Chemical Physics, 2021, Vol.155(22), pp.224105 [Peer Reviewed Journal]
We propose a new generalized Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock-exchange term and the self-interaction-corrected exchange potential, as obtained from our constra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9568d8a8fabfde8c3f2a73e90c97fc1
http://dro.dur.ac.uk/35420/
http://dro.dur.ac.uk/35420/