Search Results - "Karamanis, Panaghiotis"

Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface by Pouchan, Claude, Dargelos, Alain, Karamanis, Panaghiotis

“…The high-resolution infrared spectrum of IC 3 N has been the subject of numerous experimental studies. Relying on a hybrid anharmonic potential CCSD(T) -F12b/…”
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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 by Denawi, Hassan, Karamanis, Panaghiotis, Rérat, Michel

“…Yttria-stabilized zirconia (YSZ) is a widely recognized ceramic of distinct electrical, mechanical and optical properties. Although YSZ is an intrinsically…”
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Structural Features Promoting Photocatalytic Degradation of Contaminants of Emerging Concern: Insights into Degradation Mechanism Employing QSA/PR Modeling by Tomic, Antonija, Kovacic, Marin, Kusic, Hrvoje, Karamanis, Panaghiotis, Rasulev, Bakhtiyor, Loncaric Bozic, Ana

“…Although heterogeneous photocatalysis has shown promising results in degradation of contaminants of emerging concern (CECs), the mechanistic implications…”
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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 by Otero, Nicolás, Van Alsenoy, Christian, Karamanis, Panaghiotis, Pouchan, Claude

“…•A large increase on the first hyperpolarizability can be achieved by simply charging Al13X clusters with one electron.•The computed hyperpolarizabilities of…”
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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 by Karamanis, Panaghiotis, Maroulis, George, Pouchan, Claude

“…We have calculated static dipole polarizabilities for small cadmium selenide clusters relying on finite-field Møller–Plesset perturbation theory and coupled…”
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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 by Xenides, Demetrios, Karamanis, Panaghiotis

“…The present endeavor has been inspired by the vital role of orbital energies, and not only the ones relating to electron affinities (EAs) or ionization…”
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Fullerene–C60 in Contact with Alkali Metal Clusters: Prototype Nano-Objects of Enhanced First Hyperpolarizabilities by Karamanis, Panaghiotis, Pouchan, Claude

“…The electric first hyperpolarizabilities (β) of a representative set of alkali metal droplets in contact with fullerene (C60) have been explored at the static…”
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Fullerene–C 60 in Contact with Alkali Metal Clusters: Prototype Nano-Objects of Enhanced First Hyperpolarizabilities by Karamanis, Panaghiotis, Pouchan, Claude

“…The electric first hyperpolarizabilities (β) of a representative set of alkali metal droplets in contact with fullerene (C 60) have been explored at the static…”
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Second-Hyperpolarizability (γ) Enhancement in Metal-Decorated Zigzag Graphene Flakes and Ribbons: The Size Effect by Karamanis, Panaghiotis, Pouchan, Claude

“…A study about the size-dependence of the hyperpolarizability-enhancement observed in metal-functionalized finite graphene species is presented. The reported ab…”
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The Importance of the DFT method on the computation of the second hyperpolarizability of semiconductor clusters of increasing size: A critical analysis on prolate aluminum phosphide clusters by Karamanis, Panaghiotis

“…The importance of the density functional theory (DFT) methods on the computation of cluster hyperpolarizabilities is discussed. The performance of the…”
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Electronic and magnetic properties of yttria-stabilized zirconia doped with Er.sup.3+ ions from first-principle computations by Denawi, Hassan, Karamanis, Panaghiotis, Rérat, Michel

“…Yttria-stabilized zirconia (YSZ) is a widely recognized ceramic of distinct electrical, mechanical and optical properties. Although YSZ is an intrinsically…”
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Electronic and magnetic properties of yttria-stabilized zirconia by Denawi, Hassan, Karamanis, Panaghiotis, Rérat, Michel

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Ab-initio calculations of the IR spectra of dicyanodiacetylene (C6N2) beyond the harmonic approximation by Dargelos, Alain, Karamanis, Panaghiotis, Pouchan, Claude

“…[Display omitted] •An ‘a priori’ complete IR spectrum of C6N2 in low-intensity bands from a hybrid CCSD(T)/B3LYP/aug-cc-pVTZ anharmonic potential.•Fundamental…”
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Unleashing the Quadratic Nonlinear Optical Responses of Graphene by Confining White-Graphene (h‑BN) Sections in Its Framework by Karamanis, Panaghiotis, Otero, Nicolás, Pouchan, Claude

“…In an attempt to diversify the options in designing graphene-based systems bearing large second order nonlinear optical (NLO) responses of octupolar and/or…”
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Degradation of polar and non-polar pharmaceutical pollutants in water by solar assisted photocatalysis using hydrothermal TiO2-SnS2 by Kovacic, Marin, Papac, Josipa, Kusic, Hrvoje, Karamanis, Panaghiotis, Loncaric Bozic, Ana

“…[Display omitted] •TiO2-SnS2 photocatalyst evaluated for abatement of polar and non-polar pollutants.•Activity better than Aeroxide P25 for DCF, however worse…”
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An ab initio study of CX3-substitution (X = H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene by Karamanis, Panaghiotis, Maroulis, George

“…We report a systematic ab initio and density functional theory (DFT) study of the electric properties of the X3CC≡CC≡CH (X = H, F, Cl, Br, and I) sequence…”
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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 by Kovačić, Marin, Ivanišević, Irena, Ressler, Antonia, Karamanis, Panaghiotis

“…Herein we report a systematic study of the effects of H2PO4− and ClO4− on the stability of poly(acrylic acid)-capped silver nanoparticles (PAA-AgNPs)…”
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trans-Hydroalkynylation of Internal 1,3-Enynes Enabled by Cooperative Catalysis by Wang, Ziyong, Zhang, Chen, Wu, Jason, Li, Bo, Chrostowska, Anna, Karamanis, Panaghiotis, Liu, Shih-Yuan

“…A cooperative catalyst system involving a Pd(0)/Senphos complex, tris­(pentafluorophenyl)­borane, copper bromide, and an amine base, is demonstrated to…”
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Between electron delocalization and low-lying excited states of BN-doped aromatic hydrocarbons by Zhang, Chen, Chrostowska, Anna, Liu, Shih-Yuan, Karamanis, Panaghiotis, Otero, Nicolás

“…[Display omitted] •The impact of BN doping on excited states of BN-doped aromatic hydrocarbons.•BN doping on the excited states of BN doped phenanthrenes is…”
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Theoretical Investigation of the Infrared Spectrum of 5‐Bromo‐2,4‐pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential by Dargelos, Alain, Karamanis, Panaghiotis, Pouchan, Claude

“…On the grounds of a hybrid CCSD(T)/B3LYP/aug‐cc‐pVTZ anharmonic potential and the use of a variational and variational–perturbational methods, the IR spectra…”
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