Panaghiotis Karamanis

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Simultaneous speciation of iodine-, gadolinium-, and platinum-based pharmaceuticals by HILIC-ICP-MS and its application to wastewaters

Joseph Côme , Maïté Bueno , Panaghiotis Karamanis , Florence Pannier , Sandra Mounicou

Talanta, 2026, 298, pp.128974. ⟨10.1016/j.talanta.2025.128974⟩

Article dans une revue hal-05356041v1
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Nematocidal Activities of Protonated Benzimidazolyl Chalcone Using Quantitative Structure-Activity Relationship

Kone Mamadou Guy-Richard , Dembele Georges Stéphane , Ouattara Bafétigué , Panaghiotis Karamanis , Ziao Nahossé

Computational Molecular Bioscience, 2025, 15 (1), pp.1-17. ⟨10.4236/cmb.2025.151001⟩

Article dans une revue hal-04977349v1
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Shedding light on the HSAB-guided sulfur–selenium antagonism in mercury coordination and reactivity toward biologically relevant systems: a DFT and MD study

Pietro Delre , Ali Chahine , Giuseppe Felice Mangiatordi , Domenico Alberga , Michele Saviano et al.

Physical Chemistry Chemical Physics, 2025, 27 (31), pp.16644-16663. ⟨10.1039/d5cp01736j⟩

Article dans une revue hal-05225739v1
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Multinuclear Silver(I)–Selenium Clusters Formation in Selenopeptides

Tshering Zangmo , Paulina Szczerba , Ioannis Kanavos , Alejandro Gutiérrez-Quintanilla , Karinne Miqueu et al.

Inorganic Chemistry, 2025, 64 (11), pp.5348-5353. ⟨10.1021/acs.inorgchem.4c04867⟩

Article dans une revue hal-05022734v1

Colossal vertical conductivity enhancement in graphene by wrinkle engineering

Marinos Dimitropoulos , Emilia Papasouli , Anastasios Manikas , Christos Tsakonas , Michel Rérat et al.

Materials Today Nano, 2025, 29, pp.100575. ⟨10.1016/j.mtnano.2025.100575⟩

Article dans une revue hal-04906744v1
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Ferroelectricity in Epitaxial Tetragonal ZrO2 Thin Films

Ali El Boutaybi , Thomas Maroutian , Ludovic Largeau , Nathaniel Findling , Jean‐blaise Brubach et al.

Advanced Electronic Materials, 2024, 10 (1), pp.2300516. ⟨10.1002/aelm.202300516⟩

Article dans une revue hal-04249620v1
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Fragmentation of polypropylene into microplastics promoted by photo-aging; release of metals, toxicity and inhibition of biodegradability

Josipa Papac Zjacić , Zvonimir Katančić , Marin Kovacic , Hrvoje Kusic , Zlata Hrnjak Murgić et al.

Science of the Total Environment, 2024, 935, pp.173344. ⟨10.1016/j.scitotenv.2024.173344⟩

Article dans une revue hal-04580567v1

Theoretical Study of the Stability and Chemical Reactivity of a Series of Dihydropyrazoles with Antiproliferative Activities

Mamadou Guy-Richard Kone , Lamoussa Ouattara , Kouakou Nobel N’guessan , Georges Stéphane Dembele , Panaghiotis Karamanis et al.

Chemical Science International Journal, 2024, 33 (6), pp.102-113. ⟨10.9734/CSJI/2024/v33i6929⟩

Article dans une revue hal-05086129v1
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Experimental and computational insights into the mechanism of destabilization of poly(acrylic acid)-capped silver nanoparticles induced by weak conjugate bases

Marin Kovačić , Irena Ivanišević , Antonia Ressler , Panaghiotis Karamanis

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 690, pp.133739. ⟨10.1016/j.colsurfa.2024.133739⟩

Article dans une revue hal-04580732v1
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Nanoarchitectonics of fluorescent gold nanoclusters: A platform for image guided photodynamic therapy of hypoxic tumor

A.N Resmi , S Sivaselvam , C.R Rekha , Emilia Papasouli , Jibin Kunnumpurathu et al.

Applied Materials Today, 2024, 39, pp.102273. ⟨10.1016/j.apmt.2024.102273⟩

Article dans une revue hal-04606218v1
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An Atomic‐Level Perspective on the interactions between Organic Pollutants and PET particles: A Comprehensive Computational and DFT Investigation

Anamarija Pulitika , Panagiotis Karamanis , Marin Kovačić , Ana Lončarić Božić , Hrvoje Kušić

ChemPhysChem, 2024, pp.e202300854. ⟨10.1002/cphc.202300854⟩

Article dans une revue hal-04400418v1
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On the Optical Properties of Diamino-Pillared Graphene Architectures

Emilia Papasouli , Nicolás Otero , Jacques Desmarais , Hassan Denawi , Demetrios Xenides et al.

Journal of Physical Chemistry C, 2023, 127 (14), pp.6959-6973. ⟨10.1021/acs.jpcc.3c00553⟩

Article dans une revue hal-04062117v1
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Between electron delocalization and low-lying excited states of BN-doped aromatic hydrocarbons

Chen Zhang , Anna Chrostowska , Shih-Yuan Liu , Panaghiotis Karamanis , Nicolás Otero

Chemical Physics Letters, 2023, 825, pp.140615. ⟨10.1016/j.cplett.2023.140615⟩

Article dans une revue hal-04109523v1
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PCHHAX Study of the Chemical Reactivity of a Series of Halogen-Substituted Imidazole- Thiosemicarbazides Using Density Functional Theory

Mamadou Guy-Richard Koné , Georges Stéphane Dembélé , Adama Niaré , Bafétigué Ouattara , Panaghiotis Karamanis et al.

Der pharma chemica, 2023, ⟨10.4172/0975-413X.15.2.1-10⟩

Article dans une revue hal-04239304v1
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Structural Features Promoting Photocatalytic Degradation of Contaminants of Emerging Concern: Insights into Degradation Mechanism Employing QSA/PR Modeling

Antonija Tomic , Marin Kovacic , Hrvoje Kusic , Panaghiotis Karamanis , Bakhtiyor Rasulev et al.

Molecules, 2023, 28, pp.2443. ⟨10.3390/molecules28062443⟩

Article dans une revue hal-04018199v1
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Characterisation of the Molecular Lipophilicity of a Series of Seven Benzymidazolyl-Chalcone Molecules with Anthelmintic Activities

François Kadjo Kassi , Mamadou Guy-Richard Kone , Bafétigué Ouattara , Georges Stéphane Dembele , Panaghiotis Karamanis et al.

International Journal of Chemistry, 2023, 15 (1), pp.1. ⟨10.5539/ijc.v15n1p1⟩

Article dans une revue hal-04239311v1
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Modeling of a Series of Dihydropyrazole Derivatives with Antiproliferative Activity by Quantum Chemical Methods

Mamadou Guy-Richard Koné , Georges Stéphane Dembélé , Bafétigué Ouattara , Adama Niaré , N’nan Akau Amandine Kouamé et al.

Chemical Science International Journal, 2023, 32 (4), pp.24-38. ⟨10.9734/CSJI/2023/v32i4852⟩

Article dans une revue hal-04239000v1
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trans -Hydroalkynylation of Internal 1,3-Enynes Enabled by Cooperative Catalysis

Ziyong Wang , Chen Zhang , Jason Wu , Bo Li , Anna Chrostowska et al.

Journal of the American Chemical Society, 2023, 145 (10), pp.5624-5630. ⟨10.1021/jacs.3c00514⟩

Article dans une revue hal-04226610v1
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Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity

Chiépi Nadège Dominique Dou , Georges Stéphane Dembele , Mamadou Guy-Richard Kone , Nanou Tiéba Tuo , Fandia Konate et al.

Journal of Computational Chemistry, 2023, 11 (03), pp.67 - 80. ⟨10.4236/cc.2023.113005⟩

Article dans une revue hal-04239093v1
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Ferroelectric ZrO 2 phases from infrared spectroscopy

Ali El Boutaybi , Rebecca Cervasio , Alban Degezelle , Thomas Maroutian , Jean-Blaise Brubach et al.

Journal of Materials Chemistry C, 2023, 11 (32), pp.10931-10941. ⟨10.1039/d3tc01985c⟩

Article dans une revue hal-04239037v1
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Studies of the Chemical Reactivity of a Series of Benzimidazolyl-Chalcone by Quantum Chemical Approaches

Mamadou Guy-Richard Koné , Affoué Lucie Bédé , Bafétigué Ouattara , Georges Stéphane Dembélé , Panaghiotis Karamanis et al.

Journal of Drug Delivery and Therapeutics, 2023, 13 (10), pp.46-53. ⟨10.22270/jddt.v13i10.5970⟩

Article dans une revue hal-04249856v1
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Electro-optic properties of ZrO2 , HfO2 , and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory

Ali El Boutaybi , Panaghiotis Karamanis , Thomas Maroutian , Sylvia Matzen , Laurent Vivien et al.

Physical Review B, 2023, 107 (4), pp.045140. ⟨10.1103/PhysRevB.107.045140⟩

Article dans une revue hal-03960592v1
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Theoretical Characterization of The Protonation Sites of Mycolactones A/B and C by The Oniom Method

François Kassi Kadjo , Sopi Thomas Affi , Yao Silvère Diki N’guessan , Mamadou Guy-Richard Koné , Georges Stéphane Dembélé et al.

World Scientific News, 2023, 177 (2), pp.36

Article dans une revue hal-04239278v1
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Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface

Claude Pouchan , Alain Dargelos , Panaghiotis Karamanis

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2022, 141 (11), pp.64. ⟨10.1007/s00214-022-02923-4⟩

Article dans une revue hal-03864043v1
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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

Demetrios Xenides , Panaghiotis Karamanis

Chemical Physics, 2022, 561, pp.111600. ⟨10.1016/j.chemphys.2022.111600⟩

Article dans une revue hal-03722867v1
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Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations

Hassan Denawi , Panaghiotis Karamanis , Michel Rérat

Journal of Materials Science, 2021, 56, pp.8014-8023. ⟨10.1007/s10853-021-05793-6⟩

Article dans une revue hal-03128051v1
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Third order non-linear optical susceptibilities ( χ 3 ) of yttria stabilized cubic hafnium(IV) oxide

Hassan Denawi , Jacques Demarais , C.S. Praveen , Michel Rérat , Panaghiotis Karamanis

Chemical Physics Letters, 2021, 785, pp.139157. ⟨10.1016/j.cplett.2021.139157⟩

Article dans une revue hal-03418749v1
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How many shades of grey? On the proximity of density functional approximation to ab initio method via calculations of electric multipole moments

Demetrios Xenides , Panaghiotis Karamanis

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⟩

Article dans une revue hal-03451227v1
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Third Order Nonlinear Optical Susceptibility of Crystalline Oxide Yttria-Stabilized Zirconia

Guillaume Marcaud , Samuel Serna , Panaghiotis Karamanis , Carlos Alonso-Ramos , Xavier Le Roux et al.

Photonics research, 2020, 8 (2), pp.110-120. ⟨10.1364/PRJ.8.000110⟩

Article dans une revue hal-02389837v1
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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

Panaghiotis Karamanis , Nicolás Otero , Demetrios Xenides , Hassan Denawi , Marcos Mandado et al.

Journal of Physical Chemistry C, 2020, 124, pp.21063-21074. ⟨10.1021/acs.jpcc.0c05190⟩

Article dans une revue hal-02935781v1

Degradation of polar and non-polar pharmaceutical pollutants in water by solar assisted photocatalysis using hydrothermal TiO2-SnS2

Marin Kovacic , Josipa Papac , Hrvoje Kusic , Panaghiotis Karamanis , Ana Loncaric Bozic

Chemical Engineering Journal, 2019, pp.122826. ⟨10.1016/j.cej.2019.122826⟩

Article dans une revue hal-02389108v1

Polyaromatic Systems Combining Increasing Optical Gaps and Amplified Nonlinear Optical Properties. A Comprehensive Theoretical Study on B 3 N 3 Doped Nanographenes

Panaghiotis Karamanis , Nickolas Charistos , Michael Sigalas , Michel Rérat

Journal of Physical Chemistry C, 2019, 123 (34), pp.21135-21149. ⟨10.1021/acs.jpcc.9b05543⟩

Article dans une revue hal-02287378v1
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Ab-initio calculations of the IR spectra of dicyanodiacetylene (C6N2) beyond the harmonic approximation

Alain Dargelos , Panaghiotis Karamanis , Claude Pouchan

Chemical Physics Letters, 2019, 723, pp.155-159. ⟨10.1016/j.cplett.2019.03.038⟩

Article dans une revue hal-02093880v1

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

Nicolas Otero , Panaghiotis Karamanis , Marcos Mandado

Physical Chemistry Chemical Physics, 2019, 21 (11), pp.6274-6286. ⟨10.1039/C8CP07362G⟩

Article dans une revue hal-02094772v1

Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect

Michel Rérat , Panaghiotis Karamanis , B. Civalleri , L. Maschio , V. Lacivita et al.

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (2), pp.1-15. ⟨10.1007/s00214-017-2187-7⟩

Article dans une revue hal-01689447v1

Theoretical Investigation of the Infrared Spectrum of 5-Bromo-2,4-pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential

Alain Dargelos , Panaghiotis Karamanis , Claude Pouchan

ChemPhysChem, 2018, 19 (7), pp.822 - 826. ⟨10.1002/cphc.201701322⟩

Article dans une revue hal-01803795v1

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

Nicolas Otero , Panaghiotis Karamanis , Claude Pouchan

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (2), ⟨10.1007/s00214-017-2189-5⟩

Article dans une revue hal-01689444v1

A computational study of photonic materials based on Ni bis(dithiolene) fused with benzene, possessing gigantic second hyperpolarizabilities

A. Avramopoulos , N. Otero , H. Reis , Panaghiotis Karamanis , M.G. Papadopoulos

Journal of Materials Chemistry C, 2018, 6 (1), pp.91-110. ⟨10.1039/c7tc05047j⟩

Article dans une revue hal-01712793v1

Prediction of biodegradability of aromatics in water using QSAR modeling

M. Cvetnic , D. Juretic Perisic , M. Kovacic , H. Kusic , J. Dermadi et al.

Ecotoxicology and Environmental Safety, 2017, 139, pp.139-149. ⟨10.1016/j.ecoenv.2017.01.031⟩

Article dans une revue hal-01535438v1

Quadratic nonlinear optical (NLO) properties of borazino (B3N3)-doped nanographenes

Nicolas Otero , Claude Pouchan , Panaghiotis Karamanis

Journal of Materials Chemistry C, 2017, 5 (32), pp.8273-8287. ⟨10.1039/c7tc01963g⟩

Article dans une revue hal-01598669v1

Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets.

Nicolas Otero , Panaghiotis Karamanis , Khaled E. El-Kelany , Michel Rérat , Lorenzo Maschio et al.

Journal of Physical Chemistry C, 2017, 121, pp.709-722. ⟨10.1021/acs.jpcc.6b10837⟩

Article dans une revue hal-01481308v1

A series of novel derivatives with giant second hyperpolarizabilities, based on radiaannulenes, tetrathiafulvalene, nickel dithiolene, and their lithiated analogues

A. Avramopoulos , H. Reis , Nicolas Otero , Panaghiotis Karamanis , Claude Pouchan et al.

Journal of Physical Chemistry C, 2016, 120 (17), pp.9419--9435. ⟨10.1021/acs.jpcc.6b02131⟩

Article dans une revue hal-01498751v1

A Computational Study of the Interaction and Polarization Effects of Complexes Involving Molecular Graphene and C _\textrm60 or a Nucleobases

Aggelos Avramopoulos , Nicolas Otero , Panaghiotis Karamanis , Claude Pouchan , Manthos G. Papadopoulos

Journal of Physical Chemistry A, 2016, 120 (2), pp.284--298. ⟨10.1021/acs.jpca.5b09813⟩

Article dans une revue hal-01494462v1

Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids

Nicolas Otero , K.E. El-Kelany , Claude Pouchan , Michel Rérat , Panaghiotis Karamanis

Physical Chemistry Chemical Physics, 2016, 18 (36), pp.25315--25328. ⟨10.1039/c6cp04502b⟩

Article dans une revue hal-01500049v1

Electric property variations in nanosized hexagonal boron nitride/graphene hybrids

Panaghiotis Karamanis , Nicolas Otero , Claude Pouchan

Journal of Physical Chemistry C, 2015, 119 (21), pp.11872-11885. ⟨10.1021/acs.jpcc.5b02793⟩

Article dans une revue hal-01598672v1

Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability

Nicolas Otero , C. van Alsenoy , Claude Pouchan , Panaghiotis Karamanis

Journal of Computational Chemistry, 2015, 36 (24), pp.1831-1841. ⟨10.1002/jcc.24003⟩

Article dans une revue istex hal-01598671v1

Unleashing the quadratic nonlinear optical responses of graphene by confining white-graphene (h -BN) sections in its framework

Panaghiotis Karamanis , Nicolas Otero , Claude Pouchan

Journal of the American Chemical Society, 2014, 136 (20), pp.7464-7473. ⟨10.1021/ja502631w⟩

Article dans une revue hal-01598675v1

Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study

Panaghiotis Karamanis , Nicolas Otero , Claude Pouchan , J.J. Torres , W. Tiznado et al.

Journal of Computational Chemistry, 2014, 35 (11), pp.829-838. ⟨10.1002/jcc.23549⟩

Article dans une revue istex hal-01598674v1

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

Panaghiotis Karamanis , Nicolas Otero , Claude Pouchan

Journal of Materials Chemistry C, 2013, 1 (17), pp.3035-3040. ⟨10.1039/c3tc00922j⟩

Article dans une revue hal-01598680v1

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)

Panaghiotis Karamanis , Nicolas Otero , Claude Pouchan

Journal of Materials Chemistry C, 2013, 1 (48), pp.8223. ⟨10.1039/c3tc90148c⟩

Article dans une revue hal-01598683v1

Second-hyperpolarizability (γ) enhancement in metal-decorated zigzag graphene flakes and ribbons: The size effect

Panaghiotis Karamanis , Claude Pouchan

Journal of Physical Chemistry C, 2013, 117 (6), pp.3134-3140. ⟨10.1021/jp3114682⟩

Article dans une revue hal-01598677v1

Electric response properties of neutral and charged Al13X (X=Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study

Nicolas Otero , C. van Alsenoy , Panaghiotis Karamanis , Claude Pouchan

Computational and Theoretical Chemistry, 2013, 1021, pp.114-123. ⟨10.1016/j.comptc.2013.06.037⟩

Article dans une revue istex hal-01598682v1

Ab initio periodic simulation of the spectroscopic and optical properties of novel porous graphene phases

M. de La Pierre , Panaghiotis Karamanis , J. Baima , Roberto Orlando , Claude Pouchan et al.

Journal of Physical Chemistry C, 2013, 117 (5), pp.2222-2229. ⟨10.1021/jp3103436⟩

Article dans une revue hal-01598678v1

Comment on "How the number and location of lithium atoms affect the first hyperpolarizability of graphene

Panaghiotis Karamanis , Claude Pouchan

Journal of Physical Chemistry C, 2013, 117 (1), pp.721-724. ⟨10.1021/jp3057256⟩

Article dans une revue hal-01598679v1

Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions

E.N. Koukaras , A.D. Zdetsis , Panaghiotis Karamanis , Claude Pouchan , A. Avramopoulos et al.

Journal of Computational Chemistry, 2012, 33 (10), pp.1068-1079. ⟨10.1002/jcc.22938⟩

Article dans une revue istex hal-01598686v1

Fullerene-C 60 in contact with alkali metal clusters: Prototype nano-objects of enhanced first hyperpolarizabilities

Panaghiotis Karamanis , Claude Pouchan

Journal of Physical Chemistry C, 2012, 116 (21), pp.11808-11819. ⟨10.1021/jp3026573⟩

Article dans une revue hal-01598685v1

On the shape dependence of cluster (hyper)polarizabilities. A combined ab initio and DFT study on large fullerene-like gallium arsenide semiconductor clusters

Panaghiotis Karamanis , Claude Pouchan

International Journal of Quantum Chemistry, 2011, 111 (4), pp.788-796. ⟨10.1002/qua.22854⟩

Article dans une revue istex hal-01598693v1

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

Panaghiotis Karamanis , Rémi Marchal , Philippe Carbonnière , Claude Pouchan

The Journal of Chemical Physics, 2011, 135 (4), ⟨10.1063/1.3615499⟩

Article dans une revue hal-01598698v1

Evolution of properties in prolate (GaAs) n clusters

Panaghiotis Karamanis , Claude Pouchan , C.A. Weatherford , G.L. Gutsev

Journal of Physical Chemistry C, 2011, 115 (1), pp.97-107. ⟨10.1021/jp107720m⟩

Article dans une revue hal-01598695v1

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

D. Xenides , Panaghiotis Karamanis , Claude Pouchan

Chemical Physics Letters, 2010, 498 (1-3), pp.134-139. ⟨10.1016/j.cplett.2010.08.050⟩

Article dans une revue istex hal-01598704v1

Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n = 3-10)

Panaghiotis Karamanis , Rémi Marchal , Philippe Carbonnière , Claude Pouchan

Chemical Physics Letters, 2010, 500 (1-3), pp.59-64. ⟨10.1016/j.cplett.2010.09.074⟩

Article dans une revue istex hal-01598703v1

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

Panaghiotis Karamanis , Claude Pouchan

Chemical Physics Letters, 2009, 474 (1-3), pp.162-167. ⟨10.1016/j.cplett.2009.04.047⟩

Article dans une revue istex hal-01598706v1

Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters

Panaghiotis Karamanis , Philippe Carbonnière , Claude Pouchan

Physical Review A, 2009, 80 (5), ⟨10.1103/PhysRevA.80.053201⟩

Article dans une revue hal-01598710v1

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

Panaghiotis Karamanis , Claude Pouchan , J. Leszczynskr

Journal of Physical Chemistry A, 2008, 112 (51), pp.13662-13671. ⟨10.1021/jp8071603⟩

Article dans une revue istex hal-01598719v1

Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density-functional-theory calculations

Panaghiotis Karamanis , Claude Pouchan , G. Maroulis

Physical Review A, 2008, 77 (1), ⟨10.1103/PhysRevA.77.013201⟩

Article dans une revue hal-01598717v1

A critical analysis of the performance of conventional ab initio and DFT methods in the computation of Si6 ground state

Panaghiotis Karamanis , D. Zhang-Negrerie , Claude Pouchan

Chemical Physics, 2007, 331 (2-3), pp.417-426. ⟨10.1016/j.chemphys.2006.11.013⟩

Article dans une revue istex hal-01598720v1

Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2-9)

Panaghiotis Karamanis , Didier Bégué , Claude Pouchan

The Journal of Chemical Physics, 2007, 127 (9), ⟨10.1063/1.2768365⟩

Article dans une revue hal-01598723v1

Hyperpolarizability of GaAs dimer is not negative

G. Maroulis , Panaghiotis Karamanis , Claude Pouchan

The Journal of Chemical Physics, 2007, 126 (15), ⟨10.1063/1.2723116⟩

Article dans une revue hal-01598725v1

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

Panaghiotis Karamanis , G. Maroulis , Claude Pouchan

Chemical Physics, 2006, 331 (1), pp.19-25. ⟨10.1016/j.chemphys.2006.09.038⟩

Article dans une revue istex hal-01598734v1

Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations

Panaghiotis Karamanis , G. Maroulis , Claude Pouchan

The Journal of Chemical Physics, 2006, 124 (7), ⟨10.1063/1.2173236⟩

Article dans une revue hal-01598731v1

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