Publications HAL

2024

Journal articles

titre
Ferroelectricity in Epitaxial Tetragonal ZrO2 Thin Films
auteur
Ali El Boutaybi, Thomas Maroutian, Ludovic Largeau, Nathaniel Findling, Jean‐blaise Brubach, Rebecca Cervasio, Alban Degezelle, Sylvia Matzen, Laurent Vivien, Pascale Roy, Panaghiotis Panagiotis Karamanis, Michel Rérat, Philippe Lecoeur
article
Advanced Electronic Materials, 2024, 10 (1), pp.2300516. ⟨10.1002/aelm.202300516⟩
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https://univ-pau.hal.science/hal-04249620/file/Ferroelectricity%20in%20Epitaxial%20Tetragonal%20ZrO2%20Thin%20Films%20Enhanced%20Reader.pdf BibTex
titre
An Atomic‐Level Perspective on the interactions between Organic Pollutants and PET particles: A Comprehensive Computational and DFT Investigation
auteur
Anamarija Pulitika, Panagiotis Karamanis, Marin Kovačić, Ana Lončarić Božić, Hrvoje Kušić
article
ChemPhysChem, 2024, pp.e202300854. ⟨10.1002/cphc.202300854⟩
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https://hal.science/hal-04400418/file/ChemPhysChem%20-%202024%20-%20Pulitika%20-%20An%20Atomic%E2%80%90Level%20Perspective%20on%20the%20interactions%20between%20Organic%20Pollutants%20and%20PET.pdf BibTex

2023

Journal articles

titre
Studies of the Chemical Reactivity of a Series of Benzimidazolyl-Chalcone by Quantum Chemical Approaches
auteur
Mamadou Guy-Richard Koné, Affoué Lucie Bédé, Bafétigué Ouattara, Georges Stéphane Dembélé, Panaghiotis Karamanis, Nahossé Ziao
article
Journal of Drug Delivery and Therapeutics, 2023, 13 (10), pp.46-53. ⟨10.22270/jddt.v13i10.5970⟩
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https://univ-pau.hal.science/hal-04249856/file/5970-Article%20Text-18667-1-10-20231011.pdf BibTex
titre
Ferroelectric ZrO 2 phases from infrared spectroscopy
auteur
Ali El Boutaybi, Rebecca Cervasio, Alban Degezelle, Thomas Maroutian, Jean-Blaise Brubach, Valérie Demange, Ludovic Largeau, Marine Verseils, Sylvia Matzen, Guillaume Agnus, Laurent Vivien, Panagiotis Karamanis, Michel Rérat, Pascale Roy, Philippe Lecoeur
article
Journal of Materials Chemistry C, 2023, 11 (32), pp.10931-10941. ⟨10.1039/d3tc01985c⟩
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https://univ-pau.hal.science/hal-04239037/file/FerroelectricZrO2phasesfrominfraredspectroscopy_Ali_2023-1%20%281%29.pdf BibTex
titre
Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity
auteur
Chiépi Nadège Dominique Dou, Georges Stéphane Dembele, Mamadou Guy-Richard Kone, Nanou Tiéba Tuo, Fandia Konate, Adama Niare, Panaghiotis Karamanis, Nahossé Ziao
article
Journal of Computational Chemistry, 2023, 11 (03), pp.67 - 80. ⟨10.4236/cc.2023.113005⟩
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https://univ-pau.hal.science/hal-04239093/file/cc_2023072514411714.pdf BibTex
titre
Modeling of a Series of Dihydropyrazole Derivatives with Antiproliferative Activity by Quantum Chemical Methods
auteur
Mamadou Guy-Richard Koné, Georges Stéphane Dembélé, Bafétigué Ouattara, Adama Niaré, N’nan Akau Amandine Kouamé, Panaghiotis Karamanis, Nahossé Ziao
article
Chemical Science International Journal, 2023, 32 (4), pp.24-38. ⟨10.9734/CSJI/2023/v32i4852⟩
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https://univ-pau.hal.science/hal-04239000/file/Kone3242023CSIJ101995.pdf BibTex
titre
Between electron delocalization and low-lying excited states of BN-doped aromatic hydrocarbons
auteur
Chen Zhang, Anna Chrostowska, Shih-Yuan Liu, Panaghiotis Karamanis, Nicolás Otero
article
Chemical Physics Letters, 2023, 825, pp.140615. ⟨10.1016/j.cplett.2023.140615⟩
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https://univ-pau.hal.science/hal-04109523/file/CPLETT-23-483.pdf BibTex
titre
On the Optical Properties of Diamino-Pillared Graphene Architectures
auteur
Emilia Papasouli, Nicolás Otero, Jacques Desmarais, Hassan Denawi, Demetrios Xenides, Emmanuel Klontzas, Emmanuel Ν. Koukaras, Panaghiotis Karamanis
article
Journal of Physical Chemistry C, 2023, 127 (14), pp.6959-6973. ⟨10.1021/acs.jpcc.3c00553⟩
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https://hal.science/hal-04062117/file/draft_Proof_hi.pdf BibTex
titre
trans -Hydroalkynylation of Internal 1,3-Enynes Enabled by Cooperative Catalysis
auteur
Ziyong Wang, Chen Zhang, Jason Wu, Bo Li, Anna Chrostowska, Panaghiotis Karamanis, Shih-Yuan Liu
article
Journal of the American Chemical Society, 2023, 145 (10), pp.5624-5630. ⟨10.1021/jacs.3c00514⟩
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https://univ-pau.hal.science/hal-04226610/file/ZW_Hydroalkynylation_Liu_v3_Pk.pdf BibTex
titre
Structural Features Promoting Photocatalytic Degradation of Contaminants of Emerging Concern: Insights into Degradation Mechanism Employing QSA/PR Modeling
auteur
Antonija Tomic, Marin Kovacic, Hrvoje Kusic, Panaghiotis Karamanis, Bakhtiyor Rasulev, Ana Loncaric Bozic
article
Molecules, 2023, 28, pp.2443. ⟨10.3390/molecules28062443⟩
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https://hal.science/hal-04018199/file/molecules-28-02443.pdf BibTex
titre
Characterisation of the Molecular Lipophilicity of a Series of Seven Benzymidazolyl-Chalcone Molecules with Anthelmintic Activities
auteur
François Kadjo Kassi, Mamadou Guy-Richard Kone, Bafétigué Ouattara, Georges Stéphane Dembele, Panaghiotis Karamanis, Nahossé Ziao
article
International Journal of Chemistry, 2023, 15 (1), pp.1. ⟨10.5539/ijc.v15n1p1⟩
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https://univ-pau.hal.science/hal-04239311/file/63fc5f46bf25c-1.pdf BibTex
titre
PCHHAX Study of the Chemical Reactivity of a Series of Halogen-Substituted Imidazole- Thiosemicarbazides Using Density Functional Theory
auteur
Mamadou Guy-Richard Koné, Georges Stéphane Dembélé, Adama Niaré, Bafétigué Ouattara, Panaghiotis Karamanis, Nahossé Ziao
article
Der pharma chemica, 2023, ⟨10.4172/0975-413X.15.2.1-10⟩
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https://univ-pau.hal.science/hal-04239304/file/Koneetal-3-dpc-23-88268-1.pdf BibTex
titre
Electro-optic properties of ZrO2 , HfO2 , and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory
auteur
Ali El Boutaybi, Panaghiotis Karamanis, Thomas Maroutian, Sylvia Matzen, Laurent Vivien, Philippe Lecoeur, Michel Rérat
article
Physical Review B, 2023, 107 (4), pp.045140. ⟨10.1103/PhysRevB.107.045140⟩
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https://hal.science/hal-03960592/file/2209.12536.pdf BibTex

Conference papers

titre
Potential of ZrO2 and HfO2 materials for nonlinear optical applications: First-principles study and experimental challenges
auteur
Ali El Boutaybi, T Maroutian, Sylvia Matzen, Laurent Vivien, Panaghiotis Karamanis, Michel Rérat, Philippe Lecoeur
article
Oxide-based Materials and Devices XIV, Jan 2023, San Francisco, United States. pp.64, ⟨10.1117/12.2663074⟩
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2022

Journal articles

titre
Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface
auteur
Claude Pouchan, Alain Dargelos, Panaghiotis Karamanis
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2022, 141 (11), pp.64. ⟨10.1007/s00214-022-02923-4⟩
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https://univ-pau.hal.science/hal-03864043/file/s00214-022-02923-4.pdf BibTex
titre
How do the available density functionals perform on the calculation of eigenvalues of frontier to deeper orbitals? A metric space evaluation of experimental and quantum chemical findings
auteur
Demetrios Xenides, Panaghiotis Karamanis
article
Chemical Physics, 2022, 561, pp.111600. ⟨10.1016/j.chemphys.2022.111600⟩
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https://cnrs.hal.science/hal-03722867/file/Orbitals-1.pdf BibTex

Conference papers

titre
On the possible chemical similarity of some common antiepileptic drugs
auteur
Demetrios Xenides, Panaghiotis Karamanis
article
11th International Conference on Mathematiical Modeling in Physical Sciences, MSQUARE, Sep 2022, Belgrade, Serbia. pp.120017, ⟨10.1063/5.0162920⟩
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https://univ-pau.hal.science/hal-04226138/file/120017_1_5.0162920.pdf BibTex

2021

Journal articles

titre
Third order non-linear optical susceptibilities ( χ 3 ) of yttria stabilized cubic hafnium(IV) oxide
auteur
Hassan Denawi, Jacques Demarais, C.S. Praveen, Michel Rérat, Panaghiotis Karamanis
article
Chemical Physics Letters, 2021, 785, pp.139157. ⟨10.1016/j.cplett.2021.139157⟩
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https://univ-pau.hal.science/hal-03418749/file/Denawi-et-al.pdf BibTex
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, 2021, 56, pp.8014-8023. ⟨10.1007/s10853-021-05793-6⟩
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https://hal.science/hal-03128051/file/Denawi2021_Article_ElectronicAndMagneticPropertie.pdf BibTex
titre
How many shades of grey? On the proximity of density functional approximation to ab initio method via calculations of electric multipole moments
auteur
Demetrios Xenides, Panaghiotis Karamanis
article
International Journal of Modern Physics: Conference Series, 2021, 9th International Conference on Mathematical Modeling in Physical Sciences (IC-MSQUARE) 2020 7-10 September 2020, Tinos island, Greece, 1730, pp.012126. ⟨10.1088/1742-6596/1730/1/012126⟩
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https://hal.science/hal-03451227/file/Xenides_2021_J._Phys.%20_Conf._Ser._1730_012126.pdf BibTex

Conference papers

titre
Dipole Polarizability of C28 and its Counterparts Nb4B18 and Ta4B18. Insights from a Density Functional Theory (DFT) Endeavour
auteur
Demetrios Xenides, Panaghiotis Karamanis
article
10th International Conference on Mathematical Modeling in Physical Sciences, Sep 2021, Tinos (virtual), Greece
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https://hal.science/hal-03451208/file/xenides_karamanis_icmsquare_2021%20%281%29.pdf BibTex
titre
Dipole Polarizability of C 28 and its Counterparts Nb 4 B 18 and Ta 4 B 18 . Insights from a Density Functional Theory (DFT) Endeavour
auteur
Demetrios Xenides, Panaghiotis Karamanis
article
Conference: 10th International Conference on Mathematical Modeling in Physical Sciences, IC-MSQUARE, Sep 2021, Tinos Island, Greece
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https://univ-pau.hal.science/hal-03452811/file/xenides_karamanis_icmsquare_2021.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⟩
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https://hal.science/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, 2020, 124, pp.21063-21074. ⟨10.1021/acs.jpcc.0c05190⟩
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https://hal.science/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, 2019, pp.122826. ⟨10.1016/j.cej.2019.122826⟩
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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 Rérat
article
Journal of Physical Chemistry C, 2019, 123 (34), pp.21135-21149. ⟨10.1021/acs.jpcc.9b05543⟩
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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, 2019, 723, pp.155-159. ⟨10.1016/j.cplett.2019.03.038⟩
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https://hal.science/hal-02093880/file/S0009261419302283.pdf 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, 2019, 21 (11), pp.6274-6286. ⟨10.1039/C8CP07362G⟩
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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, 2018, 19 (7), pp.822 - 826. ⟨10.1002/cphc.201701322⟩
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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, Claude Pouchan
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (2), ⟨10.1007/s00214-017-2189-5⟩
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titre
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect
auteur
Michel Rérat, Panaghiotis Karamanis, B. Civalleri, L. Maschio, V. Lacivita, B. Kirtman
article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (2), pp.1-15. ⟨10.1007/s00214-017-2187-7⟩
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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, 2018, 6 (1), pp.91-110. ⟨10.1039/c7tc05047j⟩
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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, 2017, 5 (32), pp.8273-8287. ⟨10.1039/c7tc01963g⟩
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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, 2017, 139, pp.139-149. ⟨10.1016/j.ecoenv.2017.01.031⟩
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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, 2017, 121, pp.709-722. ⟨10.1021/acs.jpcc.6b10837⟩
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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⟩
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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, 2016, 120 (2), pp.284--298. ⟨10.1021/acs.jpca.5b09813⟩
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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, Claude Pouchan, M.G. Papadopoulos
article
Journal of Physical Chemistry C, 2016, 120 (17), pp.9419--9435. ⟨10.1021/acs.jpcc.6b02131⟩
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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, Claude Pouchan, Michel Rérat, Panaghiotis Karamanis
article
Physical Chemistry Chemical Physics, 2016, 18 (36), pp.25315--25328. ⟨10.1039/c6cp04502b⟩
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2015

Journal articles

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, 2015, 36 (24), pp.1831-1841. ⟨10.1002/jcc.24003⟩
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titre
Electric property variations in nanosized hexagonal boron nitride/graphene hybrids
auteur
Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan
article
Journal of Physical Chemistry C, 2015, 119 (21), pp.11872-11885. ⟨10.1021/acs.jpcc.5b02793⟩
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2014

Journal articles

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, 2014, 136 (20), pp.7464-7473. ⟨10.1021/ja502631w⟩
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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, 2014, 35 (11), pp.829-838. ⟨10.1002/jcc.23549⟩
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2013

Journal articles

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, 2013, 1 (17), pp.3035-3040. ⟨10.1039/c3tc00922j⟩
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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, 2013, 117 (5), pp.2222-2229. ⟨10.1021/jp3103436⟩
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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, 2013, 1021, pp.114-123. ⟨10.1016/j.comptc.2013.06.037⟩
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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, 2013, 117 (6), pp.3134-3140. ⟨10.1021/jp3114682⟩
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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, 2013, 1 (48), pp.8223. ⟨10.1039/c3tc90148c⟩
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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, 2013, 117 (1), pp.721-724. ⟨10.1021/jp3057256⟩
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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, 2012, 33 (10), pp.1068-1079. ⟨10.1002/jcc.22938⟩
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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, 2012, 116 (21), pp.11808-11819. ⟨10.1021/jp3026573⟩
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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⟩
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2011

Journal articles

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⟩
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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, 2011, 115 (1), pp.97-107. ⟨10.1021/jp107720m⟩
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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, Philippe Carbonnière, Claude Pouchan
article
Journal of Chemical Physics, 2011, 135 (4), ⟨10.1063/1.3615499⟩
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2010

Journal articles

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, 2010, 498 (1-3), pp.134-139. ⟨10.1016/j.cplett.2010.08.050⟩
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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, Philippe Carbonnière, Claude Pouchan
article
Chemical Physics Letters, 2010, 500 (1-3), pp.59-64. ⟨10.1016/j.cplett.2010.09.074⟩
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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, 2009, 474 (1-3), pp.162-167. ⟨10.1016/j.cplett.2009.04.047⟩
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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, 2009, 80 (5), ⟨10.1103/PhysRevA.80.053201⟩
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2008

Journal articles

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, 2008, 112 (51), pp.13662-13671. ⟨10.1021/jp8071603⟩
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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, 2008, 77 (1), ⟨10.1103/PhysRevA.77.013201⟩
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2007

Journal articles

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, 2007, 127 (9), ⟨10.1063/1.2768365⟩
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titre
Hyperpolarizability of GaAs dimer is not negative
auteur
G. Maroulis, Panaghiotis Karamanis, Claude Pouchan
article
Journal of Chemical Physics, 2007, 126 (15), ⟨10.1063/1.2723116⟩
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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, 2007, 331 (2-3), pp.417-426. ⟨10.1016/j.chemphys.2006.11.013⟩
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2006

Journal articles

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, 2006, 124 (7), ⟨10.1063/1.2173236⟩
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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, 2006, 331 (1), pp.19-25. ⟨10.1016/j.chemphys.2006.09.038⟩
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