Panaghiotis Karamanis
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View article: Simultaneous speciation of iodine-, gadolinium-, and platinum-based pharmaceuticals by HILIC-ICP-MS and its application to wastewaters
Simultaneous speciation of iodine-, gadolinium-, and platinum-based pharmaceuticals by HILIC-ICP-MS and its application to wastewaters Open
View article: Multinuclear Silver(I)–Selenium Clusters Formation in Selenopeptides
Multinuclear Silver(I)–Selenium Clusters Formation in Selenopeptides Open
The reactions of ionic silver (Ag+) with arginine vasopressin (AVP), a nonapeptide hormone cyclized by two cysteine residues, and its diselenium analogue was explored by an integrated LC-MS, UV-vis, and DFT approach. The replace…
View article: Colossal vertical conductivity enhancement in graphene by wrinkle engineering
Colossal vertical conductivity enhancement in graphene by wrinkle engineering Open
International audience
View article: Simultaneous Speciation of Iodine-, Gadolinium-, and Platinum-Based Pharmaceuticals by Hilic-Icp-Ms and its Application to Wastewaters
Simultaneous Speciation of Iodine-, Gadolinium-, and Platinum-Based Pharmaceuticals by Hilic-Icp-Ms and its Application to Wastewaters Open
View article: Theoretical Study of the Stability and Chemical Reactivity of a Series of Dihydropyrazoles with Antiproliferative Activities
Theoretical Study of the Stability and Chemical Reactivity of a Series of Dihydropyrazoles with Antiproliferative Activities Open
In recent years, the number of cancer cases are increasing particularly that of prostate. In this work, we were interested in anticipating dihydropyrazole-cancer cell interactions and their anti-prostatic activity by studying the chemical …
View article: Fragmentation of polypropylene into microplastics promoted by photo-aging; release of metals, toxicity and inhibition of biodegradability
Fragmentation of polypropylene into microplastics promoted by photo-aging; release of metals, toxicity and inhibition of biodegradability Open
View article: Experimental and computational insights into the mechanism of destabilization of poly(acrylic acid)-capped silver nanoparticles induced by weak conjugate bases
Experimental and computational insights into the mechanism of destabilization of poly(acrylic acid)-capped silver nanoparticles induced by weak conjugate bases Open
View article: An Atomic‐Level Perspective on the interactions between Organic Pollutants and PET particles: A Comprehensive Computational Investigation
An Atomic‐Level Perspective on the interactions between Organic Pollutants and PET particles: A Comprehensive Computational Investigation Open
Microplastics (MPs) have recently attracted a lot of attention worldwide due to their abundance and potentially harmful effects on the environment and on human health. One of the factors of concern is their ability to adsorb and disperse o…
View article: The Effect of Organic Contaminants Functional Groups on Their Adsorption to Pet Microplastic; a Combined Dft and Qspr Approach
The Effect of Organic Contaminants Functional Groups on Their Adsorption to Pet Microplastic; a Combined Dft and Qspr Approach Open
View article: Fragmentation of Polypropylene into Microplastics Promoted by Photo-Aging; Release of Metals, Toxicity and Inhibition of Biodegradability
Fragmentation of Polypropylene into Microplastics Promoted by Photo-Aging; Release of Metals, Toxicity and Inhibition of Biodegradability Open
View article: Ferroelectricity in Epitaxial Tetragonal ZrO<sub>2</sub> Thin Films
Ferroelectricity in Epitaxial Tetragonal ZrO<sub>2</sub> Thin Films Open
The crystal structure and ferroelectric properties of epitaxial ZrO 2 films ranging from 7 to 42 nm thickness grown on La 0.67 Sr 0.33 MnO 3 buffered (110)‐oriented SrTiO 3 substrate are reported. By employing X‐ray diffraction, a tetragon…
View article: Studies of the Chemical Reactivity of a Series of Benzimidazolyl-Chalcone by Quantum Chemical Approaches
Studies of the Chemical Reactivity of a Series of Benzimidazolyl-Chalcone by Quantum Chemical Approaches Open
This theoretical chemical reactivity study was conducted using the Density Functional Theory (DFT) method at the B3LYP/6-311G(d,p) level of calculation. It involved a series of five (05) Benzimidazolyl-Chalcone (BZC) and allowed the predic…
View article: Ferroelectricity in tetragonal ZrO$_2$ thin films
Ferroelectricity in tetragonal ZrO$_2$ thin films Open
We report on the crystal structure and ferroelectric properties of epitaxial ZrO$_2$ films ranging from 7 to 42 nm thickness grown on La$_{0.67}$Sr$_{0.33}$MnO$_3$-buffered (110)-oriented SrTiO$_3$ substrate. By employing X-ray diffraction…
View article: Modeling of a Series of Dihydropyrazole Derivatives with Antiproliferative Activity by Quantum Chemical Methods
Modeling of a Series of Dihydropyrazole Derivatives with Antiproliferative Activity by Quantum Chemical Methods Open
Cancer is any disease characterised by the rapid proliferation of abnormal cells in normal body tissue.
Recent years have been marked by an increase in the number of cases of cancer, particularly that of the prostate. Cancer can affect an…
View article: Between electron delocalization and low-lying excited states of BN-doped aromatic hydrocarbons
Between electron delocalization and low-lying excited states of BN-doped aromatic hydrocarbons Open
View article: On the Optical Properties of Diamino-Pillared Graphene Architectures
On the Optical Properties of Diamino-Pillared Graphene Architectures Open
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View article: Structural Features Promoting Photocatalytic Degradation of Contaminants of Emerging Concern: Insights into Degradation Mechanism Employing QSA/PR Modeling
Structural Features Promoting Photocatalytic Degradation of Contaminants of Emerging Concern: Insights into Degradation Mechanism Employing QSA/PR Modeling Open
Although heterogeneous photocatalysis has shown promising results in degradation of contaminants of emerging concern (CECs), the mechanistic implications related to structural diversity of chemicals, affecting oxidative (by HO•) or reducti…
View article: <i>trans</i>-Hydroalkynylation of Internal 1,3-Enynes Enabled by Cooperative Catalysis
<i>trans</i>-Hydroalkynylation of Internal 1,3-Enynes Enabled by Cooperative Catalysis Open
A cooperative catalyst system involving a Pd(0)/Senphos complex, tris(pentafluorophenyl)borane, copper bromide, and an amine base, is demonstrated to catalyze trans-hydroalkynylation of internal 1,3-enynes. For the first time, a Lew…
View article: Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum
Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum Open
This study of chemical stability in solvents was performed on four (4) molecules of a series of halogen-substituted imidazole-thiosemicarbazides (IT) using the TD-DFT method at the B3LYP/6-31+G (d, p) level. The solubility of the imidazole…
View article: Characterisation of the Molecular Lipophilicity of a Series of Seven Benzymidazolyl-Chalcone Molecules with Anthelmintic Activities
Characterisation of the Molecular Lipophilicity of a Series of Seven Benzymidazolyl-Chalcone Molecules with Anthelmintic Activities Open
The aim of this work is to develop and improve anthelmintics that can contribute effectively to the control of certain new and resistant races of nematodes in the treatment of parasitic diseases in humans. This situation is of increasing c…
View article: Study of the Chemical Reactivity of a Series of Halogen-Substituted ImidazoleThiosemicarbazides Using Density Functional Theory
Study of the Chemical Reactivity of a Series of Halogen-Substituted ImidazoleThiosemicarbazides Using Density Functional Theory Open
<p>This theoretical reactivity study was conducted on six molecules of a series of halogen-substituted Imidazole-Thiosemicarbazides (ITS) using density functional theory, at the B3LYP/6-31+G (d, p) level. Analysis of the thermodynami…
View article: Electro-optic properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>ZrO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>HfO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>, and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiNbO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> ferroelectric phases: A comparative density functional study
Electro-optic properties of , , and ferroelectric phases: A comparative density functional study Open
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View article: Ferroelectric ZrO<sub>2</sub> phases from infrared spectroscopy
Ferroelectric ZrO<sub>2</sub> phases from infrared spectroscopy Open
We report on the characterization of ferroelectric ZrO 2 through infrared (IR) absorption spectroscopy using a synchrotron beamline. And these experimental findings are compared with theoretical simulations performed using the CRYSTAL suit…
View article: Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity
Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity Open
International audience
View article: On the possible chemical similarity of some common antiepileptic drugs
On the possible chemical similarity of some common antiepileptic drugs Open
International audience
View article: Electro-optic properties of ZrO 2 , HfO 2 and LiNbO 3 ferroelectric phases: A comprehensive and comparative study with density functional theory
Electro-optic properties of ZrO 2 , HfO 2 and LiNbO 3 ferroelectric phases: A comprehensive and comparative study with density functional theory Open
International audience
View article: Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface
Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface Open
View article: Electro-optic properties of ZrO2, HfO2 and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory
Electro-optic properties of ZrO2, HfO2 and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory Open
We report the Pockels electro-optic properties of ZrO2 and HfO2 orthorhombic Pbc21 and rhombohedral R3m ferroelectric phases, and we compare them to the well-known LiNbO3 Pockels material from density functional theory calculations using t…
View article: 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
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 Open
View article: Dipole Polarizability of C<sub>28</sub>and its Counterparts Nb<sub>4</sub>B<sub>18</sub>and Ta<sub>4</sub>B<sub>18</sub>. Insights from a Density Functional Theory (DFT) Endeavour
Dipole Polarizability of C<sub>28</sub>and its Counterparts Nb<sub>4</sub>B<sub>18</sub>and Ta<sub>4</sub>B<sub>18</sub>. Insights from a Density Functional Theory (DFT) Endeavour Open
We report on a preliminary investigation of the non linear optical (NLO) properties and in particular dipole polarizability. The target species are two perfect tetrahedral nanoclusters Nb 4 B 18 and Ta 4 B 18 , along with their nanofullere…