HALathon 2021 UPPA

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1. Nicolas Otero, Panaghiotis Karamanis, Marcos Mandado. 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. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (11), pp.6274-6286. ⟨10.1039/C8CP07362G⟩. ⟨hal-02094772⟩
2. Panaghiotis Karamanis, Nickolas Charistos, Michael Sigalas, Michel Rerat. Polyaromatic Systems Combining Increasing Optical Gaps and Amplified Nonlinear Optical Properties. A Comprehensive Theoretical Study on B 3 N 3 Doped Nanographenes. Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (34), pp.21135-21149. ⟨10.1021/acs.jpcc.9b05543⟩. ⟨hal-02287378⟩
3. Alain Dargelos, Panaghiotis Karamanis, Claude Pouchan. Ab-initio calculations of the IR spectra of dicyanodiacetylene (C6N2) beyond the harmonic approximation. Chemical Physics Letters, Elsevier, 2019, 723, pp.155-159. ⟨10.1016/j.cplett.2019.03.038⟩. ⟨hal-02093880⟩
4. Marin Kovacic, Josipa Papac, Hrvoje Kusic, Panaghiotis Karamanis, Ana Loncaric Bozic. Degradation of polar and non-polar pharmaceutical pollutants in water by solar assisted photocatalysis using hydrothermal TiO2-SnS2. Chemical Engineering Journal, Elsevier, 2019, pp.122826. ⟨10.1016/j.cej.2019.122826⟩. ⟨hal-02389108⟩
5. A. Avramopoulos, N. Otero, H. Reis, Panaghiotis Karamanis, M.G. Papadopoulos. A computational study of photonic materials based on Ni bis(dithiolene) fused with benzene, possessing gigantic second hyperpolarizabilities. Journal of Materials Chemistry C, Royal Society of Chemistry, 2018, 6 (1), pp.91-110. ⟨10.1039/c7tc05047j⟩. ⟨hal-01712793⟩
6. M. Rérat, Panaghiotis Karamanis, B. Civalleri, L. Maschio, V. Lacivita, et al.. Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (2), pp.1-15. ⟨10.1007/s00214-017-2187-7⟩. ⟨hal-01689447⟩
7. Alain Dargelos, Panaghiotis Karamanis, Claude Pouchan. Theoretical Investigation of the Infrared Spectrum of 5-Bromo-2,4-pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential. ChemPhysChem, Wiley-VCH Verlag, 2018, 19 (7), pp.822 - 826. ⟨10.1002/cphc.201701322⟩. ⟨hal-01803795⟩
8. Nicolas Otero, Panaghiotis Karamanis, C. Pouchan. 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. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (2), ⟨10.1007/s00214-017-2189-5⟩. ⟨hal-01689444⟩
9. Nicolas Otero, Claude Pouchan, Panaghiotis Karamanis. Quadratic nonlinear optical (NLO) properties of borazino (B3N3)-doped nanographenes. Journal of Materials Chemistry C, Royal Society of Chemistry, 2017, 5 (32), pp.8273-8287. ⟨10.1039/c7tc01963g⟩. ⟨hal-01598669⟩
10. Nicolas Otero, Panaghiotis Karamanis, Khaled E. El-Kelany, Michel Rérat, Lorenzo Maschio, et al.. Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets.. Journal of Physical Chemistry C, American Chemical Society, 2017, 121, pp.709-722. ⟨10.1021/acs.jpcc.6b10837⟩. ⟨hal-01481308⟩
11. M. Cvetnic, D. Juretic Perisic, M. Kovacic, H. Kusic, J. Dermadi, et al.. Prediction of biodegradability of aromatics in water using QSAR modeling. Ecotoxicology and Environmental Safety, Elsevier, 2017, 139, pp.139-149. ⟨10.1016/j.ecoenv.2017.01.031⟩. ⟨hal-01535438⟩
12. Nicolas Otero, K.E. El-Kelany, C. Pouchan, M. Rérat, Panaghiotis Karamanis. Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (36), pp.25315--25328. ⟨10.1039/c6cp04502b⟩. ⟨hal-01500049⟩
13. Aggelos Avramopoulos, Nicolas Otero, Panaghiotis Karamanis, Claude Pouchan, Manthos G. Papadopoulos. A Computational Study of the Interaction and Polarization Effects of Complexes Involving Molecular Graphene and C _\textrm60 or a Nucleobases. Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (2), pp.284--298. ⟨10.1021/acs.jpca.5b09813⟩. ⟨hal-01494462⟩
14. A. Avramopoulos, H. Reis, Nicolas Otero, Panaghiotis Karamanis, C. Pouchan, et al.. A series of novel derivatives with giant second hyperpolarizabilities, based on radiaannulenes, tetrathiafulvalene, nickel dithiolene, and their lithiated analogues. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (17), pp.9419--9435. ⟨10.1021/acs.jpcc.6b02131⟩. ⟨hal-01498751⟩
15. Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan. Electric property variations in nanosized hexagonal boron nitride/graphene hybrids. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (21), pp.11872-11885. ⟨10.1021/acs.jpcc.5b02793⟩. ⟨hal-01598672⟩
16. Nicolas Otero, C. van Alsenoy, Claude Pouchan, Panaghiotis Karamanis. Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability. Journal of Computational Chemistry, Wiley, 2015, 36 (24), pp.1831-1841. ⟨10.1002/jcc.24003⟩. ⟨hal-01598671⟩
17. Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan, J.J. Torres, W. Tiznado, et al.. Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study. Journal of Computational Chemistry, Wiley, 2014, 35 (11), pp.829-838. ⟨10.1002/jcc.23549⟩. ⟨hal-01598674⟩
18. Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan. Unleashing the quadratic nonlinear optical responses of graphene by confining white-graphene (h -BN) sections in its framework. Journal of the American Chemical Society, American Chemical Society, 2014, 136 (20), pp.7464-7473. ⟨10.1021/ja502631w⟩. ⟨hal-01598675⟩
19. Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan. 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). Journal of Materials Chemistry C, Royal Society of Chemistry, 2013, 1 (48), pp.8223. ⟨10.1039/c3tc90148c⟩. ⟨hal-01598683⟩
20. Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan. 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. Journal of Materials Chemistry C, Royal Society of Chemistry, 2013, 1 (17), pp.3035-3040. ⟨10.1039/c3tc00922j⟩. ⟨hal-01598680⟩
21. Panaghiotis Karamanis, Claude Pouchan. Second-hyperpolarizability (γ) enhancement in metal-decorated zigzag graphene flakes and ribbons: The size effect. Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (6), pp.3134-3140. ⟨10.1021/jp3114682⟩. ⟨hal-01598677⟩
22. Panaghiotis Karamanis, Claude Pouchan. Comment on "How the number and location of lithium atoms affect the first hyperpolarizability of graphene". Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (1), pp.721-724. ⟨10.1021/jp3057256⟩. ⟨hal-01598679⟩
23. Nicolas Otero, C. van Alsenoy, Panaghiotis Karamanis, Claude Pouchan. Electric response properties of neutral and charged Al13X (X=Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study. Computational and Theoretical Chemistry, Elsevier, 2013, 1021, pp.114-123. ⟨10.1016/j.comptc.2013.06.037⟩. ⟨hal-01598682⟩
24. M. de la Pierre, Panaghiotis Karamanis, J. Baima, Roberto Orlando, Claude Pouchan, et al.. Ab initio periodic simulation of the spectroscopic and optical properties of novel porous graphene phases. Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (5), pp.2222-2229. ⟨10.1021/jp3103436⟩. ⟨hal-01598678⟩
25. E.N. Koukaras, A.D. Zdetsis, Panaghiotis Karamanis, Claude Pouchan, A. Avramopoulos, et al.. Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions. Journal of Computational Chemistry, Wiley, 2012, 33 (10), pp.1068-1079. ⟨10.1002/jcc.22938⟩. ⟨hal-01598686⟩
26. Panaghiotis Karamanis, Claude Pouchan. Fullerene-C 60 in contact with alkali metal clusters: Prototype nano-objects of enhanced first hyperpolarizabilities. Journal of Physical Chemistry C, American Chemical Society, 2012, 116 (21), pp.11808-11819. ⟨10.1021/jp3026573⟩. ⟨hal-01598685⟩
27. Panaghiotis Karamanis, Claude Pouchan, C.A. Weatherford, G.L. Gutsev. Evolution of properties in prolate (GaAs) n clusters. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (1), pp.97-107. ⟨10.1021/jp107720m⟩. ⟨hal-01598695⟩
28. Panaghiotis Karamanis, Rémi Marchal, P. Carbonnière, Claude Pouchan. 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. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (4), ⟨10.1063/1.3615499⟩. ⟨hal-01598698⟩
29. Panaghiotis Karamanis, Claude Pouchan. On the shape dependence of cluster (hyper)polarizabilities. A combined ab initio and DFT study on large fullerene-like gallium arsenide semiconductor clusters. International Journal of Quantum Chemistry, Wiley, 2011, 111 (4), pp.788-796. ⟨10.1002/qua.22854⟩. ⟨hal-01598693⟩
30. Panaghiotis Karamanis, Rémi Marchal, P. Carbonnière, Claude Pouchan. Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n = 3-10). Chemical Physics Letters, Elsevier, 2010, 500 (1-3), pp.59-64. ⟨10.1016/j.cplett.2010.09.074⟩. ⟨hal-01598703⟩
31. D. Xenides, Panaghiotis Karamanis, Claude Pouchan. 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. Chemical Physics Letters, Elsevier, 2010, 498 (1-3), pp.134-139. ⟨10.1016/j.cplett.2010.08.050⟩. ⟨hal-01598704⟩
32. Panaghiotis Karamanis, Claude Pouchan. 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. Chemical Physics Letters, Elsevier, 2009, 474 (1-3), pp.162-167. ⟨10.1016/j.cplett.2009.04.047⟩. ⟨hal-01598706⟩
33. Panaghiotis Karamanis, Philippe Carbonnière, Claude Pouchan. Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters. Physical Review A, American Physical Society 2009, 80 (5), ⟨10.1103/PhysRevA.80.053201⟩. ⟨hal-01598710⟩
34. Panaghiotis Karamanis, Claude Pouchan, J. Leszczynskr. 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. Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (51), pp.13662-13671. ⟨10.1021/jp8071603⟩. ⟨hal-01598719⟩
35. Panaghiotis Karamanis, Claude Pouchan, G. Maroulis. Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density-functional-theory calculations. Physical Review A, American Physical Society 2008, 77 (1), ⟨10.1103/PhysRevA.77.013201⟩. ⟨hal-01598717⟩
36. Panaghiotis Karamanis, D. Zhang-Negrerie, Claude Pouchan. A critical analysis of the performance of conventional ab initio and DFT methods in the computation of Si6 ground state. Chemical Physics, Elsevier, 2007, 331 (2-3), pp.417-426. ⟨10.1016/j.chemphys.2006.11.013⟩. ⟨hal-01598720⟩
37. G. Maroulis, Panaghiotis Karamanis, Claude Pouchan. Hyperpolarizability of GaAs dimer is not negative. Journal of Chemical Physics, American Institute of Physics, 2007, 126 (15), ⟨10.1063/1.2723116⟩. ⟨hal-01598725⟩
38. Panaghiotis Karamanis, Didier Bégué, Claude Pouchan. Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2-9). Journal of Chemical Physics, American Institute of Physics, 2007, 127 (9), ⟨10.1063/1.2768365⟩. ⟨hal-01598723⟩
39. Panaghiotis Karamanis, G. Maroulis, Claude Pouchan. 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. Chemical Physics, Elsevier, 2006, 331 (1), pp.19-25. ⟨10.1016/j.chemphys.2006.09.038⟩. ⟨hal-01598734⟩
40. Panaghiotis Karamanis, G. Maroulis, Claude Pouchan. Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations. Journal of Chemical Physics, American Institute of Physics, 2006, 124 (7), ⟨10.1063/1.2173236⟩. ⟨hal-01598731⟩

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