Publications HAL

2021

Journal articles

titre
Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations
auteur
Hassan Denawi, Panaghiotis Karamanis, Michel Rérat
article
Journal of Materials Science, Springer Verlag, 2021, 56, pp.8014-8023. ⟨10.1007/s10853-021-05793-6⟩
Accès au texte intégral et bibtex
https://hal.archives-ouvertes.fr/hal-03128051/file/Denawi2021_Article_ElectronicAndMagneticPropertie.pdf BibTex

2020

Journal articles

titre
Third Order Nonlinear Optical Susceptibility of Crystalline Oxide Yttria-Stabilized Zirconia
auteur
Guillaume Marcaud, Samuel Serna, Panaghiotis Karamanis, Carlos Alonso-Ramos, Xavier Le Roux, Mathias Berciano, Thomas Maroutian, Guillaume Agnus, Pascal Aubert, Arnaud Jollivet, Alicia Ruiz-Caridad, Ludovic Largeau, Nathalie Isac, Eric Cassan, Sylvia Matzen, Nicolas Dubreuil, Michel Rérat, Philippe Lecoeur, Laurent Vivien
article
Photonics research, 2020, 8 (2), pp.110-120. ⟨10.1364/PRJ.8.000110⟩
Accès au texte intégral et bibtex
https://hal.archives-ouvertes.fr/hal-02389837/file/Marcaud%20et%20al.%20-%20Third%20Order%20Nonlinear%20Optical%20Susceptibility%20of%20Cr.pdf BibTex
titre
From Pyridine Adduct of Borabenzene to (in)finite Graphene Architectures Functionalized with N→B Dative Bonds. Prototype Systems of Strong One and Two Photon Quantum Transitions Triggering Large Nonlinear Optical Responses
auteur
Panaghiotis Karamanis, Nicolás Otero, Demetrios Xenides, Hassan Denawi, Marcos Mandado, Michel Rérat
article
Journal of Physical Chemistry C, American Chemical Society, 2020, 124, pp.21063-21074. ⟨10.1021/acs.jpcc.0c05190⟩
Accès au texte intégral et bibtex
https://hal.archives-ouvertes.fr/hal-02935781/file/jp-2020-05190.pdf BibTex

2019

Journal articles

titre
Degradation of polar and non-polar pharmaceutical pollutants in water by solar assisted photocatalysis using hydrothermal TiO2-SnS2
auteur
Marin Kovacic, Josipa Papac, Hrvoje Kusic, Panaghiotis Karamanis, Ana Loncaric Bozic
article
Chemical Engineering Journal, Elsevier, 2019, pp.122826. ⟨10.1016/j.cej.2019.122826⟩
Accès au bibtex
BibTex
titre
Polyaromatic Systems Combining Increasing Optical Gaps and Amplified Nonlinear Optical Properties. A Comprehensive Theoretical Study on B 3 N 3 Doped Nanographenes
auteur
Panaghiotis Karamanis, Nickolas Charistos, Michael Sigalas, Michel Rerat
article
Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (34), pp.21135-21149. ⟨10.1021/acs.jpcc.9b05543⟩
Accès au bibtex
BibTex
titre
Ab-initio calculations of the IR spectra of dicyanodiacetylene (C6N2) beyond the harmonic approximation
auteur
Alain Dargelos, Panaghiotis Karamanis, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2019, 723, pp.155-159. ⟨10.1016/j.cplett.2019.03.038⟩
Accès au bibtex
BibTex
titre
A new method to analyze and understand molecular linear and nonlinear optical responses via field-induced functions: a straightforward alternative to sum-over-states (SOS) analysis
auteur
Nicolas Otero, Panaghiotis Karamanis, Marcos Mandado
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (11), pp.6274-6286. ⟨10.1039/C8CP07362G⟩
Accès au bibtex
BibTex

2018

Journal articles

titre
Theoretical Investigation of the Infrared Spectrum of 5-Bromo-2,4-pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential
auteur
Alain Dargelos, Panaghiotis Karamanis, Claude Pouchan
article
ChemPhysChem, Wiley-VCH Verlag, 2018, 19 (7), pp.822 - 826. ⟨10.1002/cphc.201701322⟩
Accès au bibtex
BibTex
titre
A computational study of photonic materials based on Ni bis(dithiolene) fused with benzene, possessing gigantic second hyperpolarizabilities
auteur
A. Avramopoulos, N. Otero, H. Reis, Panaghiotis Karamanis, M.G. Papadopoulos
article
Journal of Materials Chemistry C, Royal Society of Chemistry, 2018, 6 (1), pp.91-110. ⟨10.1039/c7tc05047j⟩
Accès au bibtex
BibTex
titre
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect
auteur
M. Rérat, Panaghiotis Karamanis, B. Civalleri, L. Maschio, V. Lacivita, B. Kirtman
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (2), pp.1-15. ⟨10.1007/s00214-017-2187-7⟩
Accès au bibtex
BibTex
titre
Hirshfeld-based atomic population analysis of the B, N doping effect in zigzag graphene nanoribbons: π electron density as requirement to follow the B, N doping guidelines
auteur
Nicolas Otero, Panaghiotis Karamanis, C. Pouchan
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (2), ⟨10.1007/s00214-017-2189-5⟩
Accès au bibtex
BibTex

2017

Journal articles

titre
Quadratic nonlinear optical (NLO) properties of borazino (B3N3)-doped nanographenes
auteur
Nicolas Otero, Claude Pouchan, Panaghiotis Karamanis
article
Journal of Materials Chemistry C, Royal Society of Chemistry, 2017, 5 (32), pp.8273-8287. ⟨10.1039/c7tc01963g⟩
Accès au bibtex
BibTex
titre
Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets.
auteur
Nicolas Otero, Panaghiotis Karamanis, Khaled E. El-Kelany, Michel Rérat, Lorenzo Maschio, Bartolomeo Civalleri, Bernard Kirtman
article
Journal of Physical Chemistry C, American Chemical Society, 2017, 121, pp.709-722. ⟨10.1021/acs.jpcc.6b10837⟩
Accès au bibtex
BibTex
titre
Prediction of biodegradability of aromatics in water using QSAR modeling
auteur
M. Cvetnic, D. Juretic Perisic, M. Kovacic, H. Kusic, J. Dermadi, S. Horvat, T. Bolanca, V. Marin, Panaghiotis Karamanis, A. Loncaric Bozic
article
Ecotoxicology and Environmental Safety, Elsevier, 2017, 139, pp.139-149. ⟨10.1016/j.ecoenv.2017.01.031⟩
Accès au bibtex
BibTex

Book sections

titre
Structures and Electric Properties of Semiconductor clusters
auteur
Panaghiotis Karamanis
article
Leszczynski, Jerzy and Kaczmarek-Kedziera, Anna and Puzyn, Tomasz and G. Papadopoulos, Manthos and Reis, Heribert and K. Shukla, Manoj. Handbook of Computational Chemistry, Springer International Publishing, pp.1097-1137, 2017, ⟨10.1007/978-3-319-27282-5_20⟩
Accès au bibtex
BibTex

2016

Journal articles

titre
A Computational Study of the Interaction and Polarization Effects of Complexes Involving Molecular Graphene and C _\textrm60 or a Nucleobases
auteur
Aggelos Avramopoulos, Nicolas Otero, Panaghiotis Karamanis, Claude Pouchan, Manthos G. Papadopoulos
article
Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (2), pp.284--298. ⟨10.1021/acs.jpca.5b09813⟩
Accès au bibtex
BibTex
titre
Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids
auteur
Nicolas Otero, K.E. El-Kelany, C. Pouchan, M. Rérat, Panaghiotis Karamanis
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (36), pp.25315--25328. ⟨10.1039/c6cp04502b⟩
Accès au bibtex
BibTex
titre
A series of novel derivatives with giant second hyperpolarizabilities, based on radiaannulenes, tetrathiafulvalene, nickel dithiolene, and their lithiated analogues
auteur
A. Avramopoulos, H. Reis, Nicolas Otero, Panaghiotis Karamanis, C. Pouchan, M.G. Papadopoulos
article
Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (17), pp.9419--9435. ⟨10.1021/acs.jpcc.6b02131⟩
Accès au bibtex
BibTex

2015

Journal articles

titre
Electric property variations in nanosized hexagonal boron nitride/graphene hybrids
auteur
Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan
article
Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (21), pp.11872-11885. ⟨10.1021/acs.jpcc.5b02793⟩
Accès au bibtex
BibTex
titre
Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability
auteur
Nicolas Otero, C. van Alsenoy, Claude Pouchan, Panaghiotis Karamanis
article
Journal of Computational Chemistry, Wiley, 2015, 36 (24), pp.1831-1841. ⟨10.1002/jcc.24003⟩
Accès au bibtex
BibTex

2014

Journal articles

titre
Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study
auteur
Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan, J.J. Torres, W. Tiznado, A. Avramopoulos, M.G. Papadopoulos
article
Journal of Computational Chemistry, Wiley, 2014, 35 (11), pp.829-838. ⟨10.1002/jcc.23549⟩
Accès au bibtex
BibTex
titre
Unleashing the quadratic nonlinear optical responses of graphene by confining white-graphene (h -BN) sections in its framework
auteur
Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan
article
Journal of the American Chemical Society, American Chemical Society, 2014, 136 (20), pp.7464-7473. ⟨10.1021/ja502631w⟩
Accès au bibtex
BibTex

2013

Journal articles

titre
Erratum: Comment on:"Planar tetra-coordinate carbon resulting in enhanced third-order nonlinear optical response of metal-terminated graphene nanoribbons." (Journal of Materials Chemistry C (2013) 1 (3035-3040) DOI: 10.1039/C3TC00922J)
auteur
Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan
article
Journal of Materials Chemistry C, Royal Society of Chemistry, 2013, 1 (48), pp.8223. ⟨10.1039/c3tc90148c⟩
Accès au bibtex
BibTex
titre
Comment on "planar tetra-coordinate carbon resulting in enhanced third-order nonlinear optical response of metal-terminated graphene nanoribbons" by G.-L. Chai, C.-S. Lin and W.-D. Cheng, J. Mater. Chem., 2012, 22, 11303
auteur
Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan
article
Journal of Materials Chemistry C, Royal Society of Chemistry, 2013, 1 (17), pp.3035-3040. ⟨10.1039/c3tc00922j⟩
Accès au bibtex
BibTex
titre
Second-hyperpolarizability (γ) enhancement in metal-decorated zigzag graphene flakes and ribbons: The size effect
auteur
Panaghiotis Karamanis, Claude Pouchan
article
Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (6), pp.3134-3140. ⟨10.1021/jp3114682⟩
Accès au bibtex
BibTex
titre
Comment on "How the number and location of lithium atoms affect the first hyperpolarizability of graphene
auteur
Panaghiotis Karamanis, Claude Pouchan
article
Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (1), pp.721-724. ⟨10.1021/jp3057256⟩
Accès au bibtex
BibTex
titre
Electric response properties of neutral and charged Al13X (X=Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study
auteur
Nicolas Otero, C. van Alsenoy, Panaghiotis Karamanis, Claude Pouchan
article
Computational and Theoretical Chemistry, Elsevier, 2013, 1021, pp.114-123. ⟨10.1016/j.comptc.2013.06.037⟩
Accès au bibtex
BibTex
titre
Ab initio periodic simulation of the spectroscopic and optical properties of novel porous graphene phases
auteur
M. de la Pierre, Panaghiotis Karamanis, J. Baima, Roberto Orlando, Claude Pouchan, Roberto Dovesi
article
Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (5), pp.2222-2229. ⟨10.1021/jp3103436⟩
Accès au bibtex
BibTex

2012

Journal articles

titre
Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions
auteur
E.N. Koukaras, A.D. Zdetsis, Panaghiotis Karamanis, Claude Pouchan, A. Avramopoulos, M.G. Papadopoulos
article
Journal of Computational Chemistry, Wiley, 2012, 33 (10), pp.1068-1079. ⟨10.1002/jcc.22938⟩
Accès au bibtex
BibTex
titre
Fullerene-C 60 in contact with alkali metal clusters: Prototype nano-objects of enhanced first hyperpolarizabilities
auteur
Panaghiotis Karamanis, Claude Pouchan
article
Journal of Physical Chemistry C, American Chemical Society, 2012, 116 (21), pp.11808-11819. ⟨10.1021/jp3026573⟩
Accès au bibtex
BibTex

Conference papers

titre
Is there any connection between the (Hyper) polarizabilities of the ground state structures of clusters and those of their low lying isomers? a case study of aluminum doped silicon clusters
auteur
Panaghiotis Karamanis, Rémi Marchal, Philippe Carbonnière, Claude Pouchan
article
International Conference of Computational Methods in Sciences and Engineering, 2012, Unknown, Unknown Region. pp.679-682, ⟨10.1063/1.4771786⟩
Accès au bibtex
BibTex

2011

Journal articles

titre
Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si10 (Li, Na, K) n (n 1, 2) clusters
auteur
Panaghiotis Karamanis, Rémi Marchal, P. Carbonnière, Claude Pouchan
article
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (4), ⟨10.1063/1.3615499⟩
Accès au bibtex
BibTex
titre
Evolution of properties in prolate (GaAs) n clusters
auteur
Panaghiotis Karamanis, Claude Pouchan, C.A. Weatherford, G.L. Gutsev
article
Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (1), pp.97-107. ⟨10.1021/jp107720m⟩
Accès au bibtex
BibTex
titre
On the shape dependence of cluster (hyper)polarizabilities. A combined ab initio and DFT study on large fullerene-like gallium arsenide semiconductor clusters
auteur
Panaghiotis Karamanis, Claude Pouchan
article
International Journal of Quantum Chemistry, 2011, 111 (4), pp.788-796. ⟨10.1002/qua.22854⟩
Accès au bibtex
BibTex

2010

Journal articles

titre
Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n = 3-10)
auteur
Panaghiotis Karamanis, Rémi Marchal, P. Carbonnière, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2010, 500 (1-3), pp.59-64. ⟨10.1016/j.cplett.2010.09.074⟩
Accès au bibtex
BibTex
titre
A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry: Test case the SimGen (m + n = 7, n = 0-7) clusters
auteur
D. Xenides, Panaghiotis Karamanis, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2010, 498 (1-3), pp.134-139. ⟨10.1016/j.cplett.2010.08.050⟩
Accès au bibtex
BibTex

2009

Journal articles

titre
How large are the microscopic electronic dipole (hyper)polarizabilities of CdnTen bare clusters compared to those of CdnSn and CdnSen? A systematic ab initio study
auteur
Panaghiotis Karamanis, Claude Pouchan
article
Chemical Physics Letters, Elsevier, 2009, 474 (1-3), pp.162-167. ⟨10.1016/j.cplett.2009.04.047⟩
Accès au bibtex
BibTex
titre
Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters
auteur
Panaghiotis Karamanis, Philippe Carbonnière, Claude Pouchan
article
Physical Review A - Atomic, Molecular, and Optical Physics, 2009, 80 (5), ⟨10.1103/PhysRevA.80.053201⟩
Accès au bibtex
BibTex

2008

Journal articles

titre
Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density-functional-theory calculations
auteur
Panaghiotis Karamanis, Claude Pouchan, G. Maroulis
article
Physical Review A - Atomic, Molecular, and Optical Physics, 2008, 77 (1), ⟨10.1103/PhysRevA.77.013201⟩
Accès au bibtex
BibTex
titre
Electric dipole (hyper)polarizabilities of selected X2Y 2 and X3Y3 (X = Al, Ga, In and Y = P, As): III-V semiconductor clusters. An ab initio comparative study
auteur
Panaghiotis Karamanis, Claude Pouchan, J. Leszczynskr
article
Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (51), pp.13662-13671. ⟨10.1021/jp8071603⟩
Accès au bibtex
BibTex

2007

Journal articles

titre
Hyperpolarizability of GaAs dimer is not negative
auteur
G. Maroulis, Panaghiotis Karamanis, Claude Pouchan
article
Journal of Chemical Physics, American Institute of Physics, 2007, 126 (15), ⟨10.1063/1.2723116⟩
Accès au bibtex
BibTex
titre
Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2-9)
auteur
Panaghiotis Karamanis, Didier Bégué, Claude Pouchan
article
Journal of Chemical Physics, American Institute of Physics, 2007, 127 (9), ⟨10.1063/1.2768365⟩
Accès au bibtex
BibTex
titre
A critical analysis of the performance of conventional ab initio and DFT methods in the computation of Si6 ground state
auteur
Panaghiotis Karamanis, D. Zhang-Negrerie, Claude Pouchan
article
Chemical Physics, Elsevier, 2007, 331 (2-3), pp.417-426. ⟨10.1016/j.chemphys.2006.11.013⟩
Accès au bibtex
BibTex

2006

Journal articles

titre
Basis set and electron correlation effects in all-electron ab initio calculations of the static dipole polarizability of small cadmium selenide clusters, (CdSe)n, n = 1,2,3,4
auteur
Panaghiotis Karamanis, G. Maroulis, Claude Pouchan
article
Chemical Physics, Elsevier, 2006, 331 (1), pp.19-25. ⟨10.1016/j.chemphys.2006.09.038⟩
Accès au bibtex
BibTex
titre
Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations
auteur
Panaghiotis Karamanis, G. Maroulis, Claude Pouchan
article
Journal of Chemical Physics, American Institute of Physics, 2006, 124 (7), ⟨10.1063/1.2173236⟩
Accès au bibtex
BibTex