Search - Archive ouverte HAL Access content directly

Filter your results

52 Results

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⟩
Journal articles istex hal-01598674v1

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⟩
Journal articles istex hal-01598671v1

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⟩
Journal articles hal-01598672v1

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⟩
Journal articles hal-01598680v1

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⟩
Journal articles istex hal-01598693v1
Image document

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 et al.
Chemical Physics Letters, 2021, 785, pp.139157. ⟨10.1016/j.cplett.2021.139157⟩
Journal articles hal-03418749v1

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 et al.
Journal of Physical Chemistry A, 2016, 120 (2), pp.284--298. ⟨10.1021/acs.jpca.5b09813⟩
Journal articles hal-01494462v1

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⟩
Journal articles hal-01598677v1

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⟩
Journal articles hal-01598695v1
Image document

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⟩
Journal articles hal-02389837v1
Image document

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⟩
Journal articles hal-03864043v1

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⟩
Journal articles hal-01598669v1

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 et al.
Journal of Materials Chemistry C, 2018, 6 (1), pp.91-110. ⟨10.1039/c7tc05047j⟩
Journal articles 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⟩
Journal articles hal-01535438v1
Image document

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

Demetrios Xenides , Panaghiotis Karamanis
Conference: 10th International Conference on Mathematical Modeling in Physical Sciences, IC-MSQUARE, Sep 2021, Tinos Island, Greece
Conference papers hal-03452811v1
Image document

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⟩
Journal articles hal-02093880v1
Image document

Electro-optic properties of ZrO 2 , HfO 2 and LiNbO 3 ferroelectric phases: A comprehensive and comparative study with density functional theory

Ali El Boutaybi , Panaghiotis Karamanis , T Maroutian , Sylvia Matzen , Laurent Vivien et al.
2022
Preprints, Working Papers, ... hal-03864160v1

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⟩
Journal articles hal-01481308v1
Image document

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⟩
Journal articles hal-03451227v1

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⟩
Journal articles hal-02094772v1

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 et al.
Physical Chemistry Chemical Physics, 2016, 18 (36), pp.25315--25328. ⟨10.1039/c6cp04502b⟩
Journal articles hal-01500049v1

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⟩
Journal articles hal-01598685v1
Image document

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⟩
Journal articles hal-03722867v1

Structures and Electric Properties of Semiconductor clusters

Panaghiotis Karamanis
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⟩
Book sections hal-01790752v1

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⟩
Journal articles hal-01689444v1

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⟩
Journal articles hal-01598704v1

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 et al.
Chemical Engineering Journal, 2019, pp.122826. ⟨10.1016/j.cej.2019.122826⟩
Journal articles hal-02389108v1

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⟩
Journal articles hal-01803795v1

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

Panaghiotis Karamanis , Didier Bégué , Claude Pouchan
Journal of Chemical Physics, 2007, 127 (9), ⟨10.1063/1.2768365⟩
Journal articles hal-01598723v1

Hyperpolarizability of GaAs dimer is not negative

G. Maroulis , Panaghiotis Karamanis , Claude Pouchan
Journal of Chemical Physics, 2007, 126 (15), ⟨10.1063/1.2723116⟩
Journal articles hal-01598725v1