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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
Article dans une revue
hal-04400418v1
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Ferroelectricity in Epitaxial Tetragonal ZrO2 Thin Films
Ali El Boutaybi
,
Thomas Maroutian
,
Ludovic Largeau
,
Nathaniel Findling
,
Jean‐blaise Brubach
Article dans une revue
hal-04249620v1
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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
Article dans une revue
hal-04018199v1
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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
Article dans une revue
hal-04239000v1
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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
Article dans une revue
hal-04239311v1
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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
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
Article dans une revue
hal-04239304v1
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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
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
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
Article dans une revue
hal-04239037v1
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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
Article dans une revue
hal-03960592v1
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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
Article dans une revue
hal-04249856v1
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On the Optical Properties of Diamino-Pillared Graphene Architectures
Emilia Papasouli
,
Nicolás Otero
,
Jacques Desmarais
,
Hassan Denawi
,
Demetrios Xenides
Article dans une revue
hal-04062117v1
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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
Article dans une revue
hal-03722867v1
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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
Article dans une revue
hal-03864043v1
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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 non-linear optical susceptibilities ( χ 3 ) of yttria stabilized cubic hafnium(IV) oxide
Hassan Denawi
,
Jacques Demarais
,
C.S. Praveen
,
Michel Rérat
,
Panaghiotis Karamanis
Article dans une revue
hal-03418749v1
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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
Article dans une revue
hal-03128051v1
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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
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
Article dans une revue
hal-02935781v1
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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
Article dans une revue
hal-02094772v1
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Ab-initio calculations of the IR spectra of dicyanodiacetylene (C6N2) beyond the harmonic approximation
Alain Dargelos
,
Panaghiotis Karamanis
,
Claude Pouchan
Article dans une revue
hal-02093880v1
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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
Article dans une revue
hal-02389108v1
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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
Article dans une revue
hal-02287378v1
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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
Article dans une revue
hal-01712793v1
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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
Article dans une revue
hal-01689447v1
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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
Article dans une revue
hal-01803795v1
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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
Article dans une revue
hal-01689444v1
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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
Article dans une revue
hal-01481308v1
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Prediction of biodegradability of aromatics in water using QSAR modeling
M. Cvetnic
,
D. Juretic Perisic
,
M. Kovacic
,
H. Kusic
,
J. Dermadi
Article dans une revue
hal-01535438v1
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Quadratic nonlinear optical (NLO) properties of borazino (B3N3)-doped nanographenes
Nicolas Otero
,
Claude Pouchan
,
Panaghiotis Karamanis
Article dans une revue
hal-01598669v1
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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
Article dans une revue
hal-01500049v1
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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
Article dans une revue
hal-01494462v1
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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
Article dans une revue
hal-01498751v1
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Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability
Nicolas Otero
,
C. van Alsenoy
,
Claude Pouchan
,
Panaghiotis Karamanis
Article dans une revue
hal-01598671v1
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Electric property variations in nanosized hexagonal boron nitride/graphene hybrids
Panaghiotis Karamanis
,
Nicolas Otero
,
Claude Pouchan
Article dans une revue
hal-01598672v1
|
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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
Article dans une revue
hal-01598674v1
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Unleashing the quadratic nonlinear optical responses of graphene by confining white-graphene (h -BN) sections in its framework
Panaghiotis Karamanis
,
Nicolas Otero
,
Claude Pouchan
Article dans une revue
hal-01598675v1
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Second-hyperpolarizability (γ) enhancement in metal-decorated zigzag graphene flakes and ribbons: The size effect
Panaghiotis Karamanis
,
Claude Pouchan
Article dans une revue
hal-01598677v1
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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
Article dans une revue
hal-01598683v1
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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
Article dans une revue
hal-01598678v1
|
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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
Article dans une revue
hal-01598682v1
|
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Comment on "How the number and location of lithium atoms affect the first hyperpolarizability of graphene"
Panaghiotis Karamanis
,
Claude Pouchan
Article dans une revue
hal-01598679v1
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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
Article dans une revue
hal-01598680v1
|
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Fullerene-C 60 in contact with alkali metal clusters: Prototype nano-objects of enhanced first hyperpolarizabilities
Panaghiotis Karamanis
,
Claude Pouchan
Article dans une revue
hal-01598685v1
|
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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
Article dans une revue
hal-01598686v1
|
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Evolution of properties in prolate (GaAs) n clusters
Panaghiotis Karamanis
,
Claude Pouchan
,
C.A. Weatherford
,
G.L. Gutsev
Article dans une revue
hal-01598695v1
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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
Article dans une revue
hal-01598698v1
|
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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
Article dans une revue
hal-01598693v1
|
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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
Article dans une revue
hal-01598704v1
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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
Article dans une revue
hal-01598703v1
|
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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
Article dans une revue
hal-01598706v1
|
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Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters
Panaghiotis Karamanis
,
Philippe Carbonnière
,
Claude Pouchan
Article dans une revue
hal-01598710v1
|
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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
Article dans une revue
hal-01598719v1
|
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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
Article dans une revue
hal-01598717v1
|
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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
Article dans une revue
hal-01598720v1
|
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Hyperpolarizability of GaAs dimer is not negative
G. Maroulis
,
Panaghiotis Karamanis
,
Claude Pouchan
Article dans une revue
hal-01598725v1
|
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Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2-9)
Panaghiotis Karamanis
,
Didier Bégué
,
Claude Pouchan
Article dans une revue
hal-01598723v1
|
|
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
Article dans une revue
hal-01598731v1
|
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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
Article dans une revue
hal-01598734v1
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