2025
Journal articles
- titre
- Multinuclear Silver(I)–Selenium Clusters Formation in Selenopeptides
- auteur
- Tshering Zangmo, Ioannis Kanavos, Paulina Szczerba, Alejandro Gutiérrez-Quintanilla, Karinne Miqueu, Joanna Szpunar, Panaghiotis Karamanis, Wojciech Bal, Luisa Ronga
- article
- Inorganic Chemistry, 2025, 64 (11), pp.5348-5353. ⟨10.1021/acs.inorgchem.4c04867⟩
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- titre
- Nematocidal Activities of Protonated Benzimidazolyl Chalcone Using Quantitative Structure-Activity Relationship
- auteur
- Kone Mamadou Guy-Richard, Dembele Georges Stéphane, Ouattara Bafétigué, Panaghiotis Karamanis, Ziao Nahossé
- article
- Computational Molecular Bioscience, 2025, 15 (1), pp.1-17. ⟨10.4236/cmb.2025.151001⟩
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- titre
- Colossal vertical conductivity enhancement in graphene by wrinkle engineering
- auteur
- Marinos Dimitropoulos, Emilia Papasouli, Anastasios Manikas, Christos Tsakonas, Michel Rérat, Emmanuel Koukaras, Panaghiotis Karamanis, Costas Galiotis
- article
- Materials Today Nano, 2025, 29, pp.100575. ⟨10.1016/j.mtnano.2025.100575⟩
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2024
Journal articles
- titre
- Nanoarchitectonics of fluorescent gold nanoclusters: A platform for image guided photodynamic therapy of hypoxic tumor
- auteur
- A.N Resmi, S Sivaselvam, C.R Rekha, Emilia Papasouli, Jibin Kunnumpurathu, C.S. Praveen, Emmanuel N Koukaras, Michel Rerat, Panaghiotis Karamanis, Ramapurath S Jayasree
- article
- Applied Materials Today, 2024, 39, pp.102273. ⟨10.1016/j.apmt.2024.102273⟩
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- titre
- Experimental and computational insights into the mechanism of destabilization of poly(acrylic acid)-capped silver nanoparticles induced by weak conjugate bases
- auteur
- Marin Kovačić, Irena Ivanišević, Antonia Ressler, Panaghiotis Karamanis
- article
- Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 690, pp.133739. ⟨10.1016/j.colsurfa.2024.133739⟩
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- titre
- Fragmentation of polypropylene into microplastics promoted by photo-aging; release of metals, toxicity and inhibition of biodegradability
- auteur
- Josipa Papac Zjacić, Zvonimir Katančić, Marin Kovacic, Hrvoje Kusic, Zlata Hrnjak Murgić, Dionysios D Dionysiou, Panaghiotis Karamanis, Ana Loncaric Bozic
- article
- Science of the Total Environment, 2024, 935, pp.173344. ⟨10.1016/j.scitotenv.2024.173344⟩
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- 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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- 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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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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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- 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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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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- 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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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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- 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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- 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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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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- 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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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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- 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
- 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
- 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
- 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
- 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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- 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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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
- 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
- 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
- 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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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
- 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
- The Journal of Chemical Physics, 2011, 135 (4), ⟨10.1063/1.3615499⟩
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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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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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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
- 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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- titre
- Hyperpolarizability of GaAs dimer is not negative
- auteur
- G. Maroulis, Panaghiotis Karamanis, Claude Pouchan
- article
- The Journal of Chemical Physics, 2007, 126 (15), ⟨10.1063/1.2723116⟩
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- 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
- The Journal of Chemical Physics, 2007, 127 (9), ⟨10.1063/1.2768365⟩
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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
- The 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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