Demeter Tzeli
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View article: Electronic Structure and Chemical Bonding of MoX Molecules, where X = Li, Be, B, C, N, O, and F
Electronic Structure and Chemical Bonding of MoX Molecules, where X = Li, Be, B, C, N, O, and F Open
In the present work, the ground state as well as some excited states of the MoX diatomic molecules, where X = Li, Be, B, C, N, O, and F, have been investigated to shed light on the nature of their chemical bonding. To this end, density fun…
View article: Tailoring the Electronic and Structural Properties of Lead-Free A2ZrX6 “Defect” Perovskites: A DFT Study on A-Site Cation and Halogen Substitutions
Tailoring the Electronic and Structural Properties of Lead-Free A2ZrX6 “Defect” Perovskites: A DFT Study on A-Site Cation and Halogen Substitutions Open
Lead-free A2ZrX6 “defect” perovskites hold significant potential for many optoelectronic applications due to their stability and tunable properties. Extending a previous work, we present a first-principles density functional theory (DFT) s…
View article: Conformational and Functional Properties of the Bioactive Thiosemicarbazone and Thiocarbohydrazone Compounds
Conformational and Functional Properties of the Bioactive Thiosemicarbazone and Thiocarbohydrazone Compounds Open
Thiosemicarbazones and thiocarbohydrazones are key sulfur-containing organic compounds known for their diverse biological, pharmaceutical, and industrial applications. Beyond their well-established therapeutic potential, their strong chela…
View article: Electronic Structure of the Ground and Low-Lying States of MoLi
Electronic Structure of the Ground and Low-Lying States of MoLi Open
Molybdenum lithium compounds and materials are being researched and applied in cutting-edge industries; however, their bonding has not been explored in a systematic way. The present study investigates the MoLi molecule, to shed light on it…
View article: Tuning the Photophysical Properties of Nickel and Zinc Complexes of N-Confused Tetraphenylporphyrin via Trans–Cis Isomerization
Tuning the Photophysical Properties of Nickel and Zinc Complexes of N-Confused Tetraphenylporphyrin via Trans–Cis Isomerization Open
Porphyrins are detected in many biological systems and have significant roles in some important artificial systems, while the N-confused porphyrins present very interesting photophysical and chemical properties, which differ from those obs…
View article: Synthesis, Photophysical, and Chemiexcitation Properties of Luminol‐Fullerene Dyads: Toward Chemiexcitation Electron Transfer
Synthesis, Photophysical, and Chemiexcitation Properties of Luminol‐Fullerene Dyads: Toward Chemiexcitation Electron Transfer Open
Fullerene‐based donor‐acceptor (D‐A) dyads have been extensively studied for their unique electronic properties, with applications in photoinduced energy conversion devices. In these systems, dynamic quenching of the excited donor's emissi…
View article: Synthesis of New <i>N</i>,<i>N</i>′‐Diarylureas and Their Theoretical Study as Cannabinoid‐1 Receptor Inhibitors
Synthesis of New <i>N</i>,<i>N</i>′‐Diarylureas and Their Theoretical Study as Cannabinoid‐1 Receptor Inhibitors Open
A series of new N,N′‐ diarylureas is reported as potential cannabinoid‐1 (CB‐1) receptor inhibitors. The synthesis of the new N,N′‐ diarylureas is achieved from the reaction of two substituted anilines with the aid of triphosgene. One anil…
View article: Computational IR and Raman Analysis of Bioactive Thiosemicarbazone
Computational IR and Raman Analysis of Bioactive Thiosemicarbazone Open
Thiosemicarbazones are key sulfur-containing organic compounds known for their wide-ranging biological and pharmaceutical uses. Their structural features and dynamic properties play a critical role in determining their activity, making spe…
View article: <i>N</i>‐Heterocyclic Carbenes: A Benchmark Study on their Singlet–Triplet Energy Gap as a Critical Molecular Descriptor
<i>N</i>‐Heterocyclic Carbenes: A Benchmark Study on their Singlet–Triplet Energy Gap as a Critical Molecular Descriptor Open
N ‐heterocyclic carbenes (NHCs) are used extensively in modern chemistry and materials science. The in‐depth understanding of their electronic structure and their metal complexes remains an important topic of research and of experimental a…
View article: Spectroscopic Characterization Using 1H and 13C Nuclear Magnetic Resonance and Computational Analysis of the Complex of Donepezil with 2,6-Methyl-β-Cyclodextrin and Hydroxy Propyl Methyl Cellulose
Spectroscopic Characterization Using 1H and 13C Nuclear Magnetic Resonance and Computational Analysis of the Complex of Donepezil with 2,6-Methyl-β-Cyclodextrin and Hydroxy Propyl Methyl Cellulose Open
Donepezil (DH), a selective acetylcholinesterase inhibitor, is widely used to manage symptoms of mild to moderate Alzheimer’s disease by enhancing cholinergic neurotransmission and preventing acetylcholine breakdown. Despite the effectiven…
View article: The Effect of A-Cation and X-Anion Substitutions on the Electronic and Structural Properties of A2ZrX6 ‘Defect’ Perovskite Materials: A Theoretical Density Functional Theory Study
The Effect of A-Cation and X-Anion Substitutions on the Electronic and Structural Properties of A2ZrX6 ‘Defect’ Perovskite Materials: A Theoretical Density Functional Theory Study Open
In the present work, nine ‘defect’ perovskites with the chemical formula A2ZrX6 have been studied, where the A-site cations are a methylammonium cation, formamidinium cation, and trimethyl-sulfonium cation and the X-site anions are halogen…
View article: Photophysical Investigation of Dyes and Dye-PMMA Systems: Insights into Absorption, Emission, and Charge Transfer Mechanisms
Photophysical Investigation of Dyes and Dye-PMMA Systems: Insights into Absorption, Emission, and Charge Transfer Mechanisms Open
The photophysical properties of five dyes, i.e., perylene, anthracene, aminoanthracene, 1,6-diphenylhexatriene, and 7-diethylamino-4-methylcoumarin, in solvent and attached to the poly(methyl methacrylate) (PMMA) polymer, were studied via …
View article: Electronic States of Epigallocatechin-3-Gallate in Water and in 1,2-dipalmitoyl-sn-glycero-3-phospho-(1′-rac-glycerol) (Sodium Salt) Liposomes
Electronic States of Epigallocatechin-3-Gallate in Water and in 1,2-dipalmitoyl-sn-glycero-3-phospho-(1′-rac-glycerol) (Sodium Salt) Liposomes Open
In this work, the spectroscopy of epigallocatechin-3-gallate (EGCG) and EGCG bonded to 1,2-dipalmitoyl-sn-glycero-3-phospho-(1′-rac-glycerol) (sodium salt) (DPPG) lipid is studied both experimentally by combining high-resolution vacuum ult…
View article: Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molecular Modeling
Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molecular Modeling Open
Background: In this study, two chalcone analogs were synthesized through in silico and experimental methods, and their potential to inhibit the lipoxygenase enzyme, which plays a role in the inflammation pathway, was assessed. Specifically…
View article: Electronic structure and chemical bonding of the MoBe molecule
Electronic structure and chemical bonding of the MoBe molecule Open
The present work on MoBe molecule highlights the exceptional ability of beryllium atoms to participate in a variety of bonding schemes from van der Waals up to triple bonds with large dissociation energies.
View article: A Critical Look at Density Functional Theory in Chemistry: Untangling Its Strengths and Weaknesses
A Critical Look at Density Functional Theory in Chemistry: Untangling Its Strengths and Weaknesses Open
Density functional theory (DFT) is a commonly used methodology favored by experts and non-experts alike. It is a useful tool for the investigation of atomic, molecular and surface systems, offering an efficient and often reliable approach …
View article: Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe<sub>2</sub>S<sub>2</sub>(SCH<sub>3</sub>)<sub>4</sub>]<sup>2–,3–,4–</sup>, [Fe<sub>2</sub>S<sub>2</sub>(SCys)<sub>4</sub>]<sup>2–</sup>, [Fe<sub>2</sub>S<sub>2</sub>(S-<i>p</i>-tol)<sub>4</sub>]<sup>2–</sup>, and [Fe<sub>2</sub>S<sub>2</sub>(S-<i>o</i>-xyl)<sub>4</sub>]<sup>2–</sup> Complexes
Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe<sub>2</sub>S<sub>2</sub>(SCH<sub>3</sub>)<sub>4</sub>]<sup>2–,3–,4–</sup>, [Fe<sub>2</sub>S<sub>2</sub>(SCys)<sub>4</sub>]<sup>2–</sup>, [Fe<sub>2</sub>S<sub>2</sub>(S-<i>p</i>-tol)<sub>4</sub>]<sup>2–</sup>, and [Fe<sub>2</sub>S<sub>2</sub>(S-<i>o</i>-xyl)<sub>4</sub>]<sup>2–</sup> Complexes Open
Iron-sulfur clusters are crucial for biological electron transport and catalysis. Obtaining accurate geometries, energetics, manifolds of their excited electronic states, and reduction energies is important to understand their role in thes…
View article: A Study of the Potential Anti-Inflammatory Drugs Chalcone Derivatives through the Combination of NMR Spectroscopy and Molecular Modeling
A Study of the Potential Anti-Inflammatory Drugs Chalcone Derivatives through the Combination of NMR Spectroscopy and Molecular Modeling Open
In this study, 2 chalcone analogues were synthesized and assessed through in silico and experimental methods for their potential to inhibit the lipoxygenase enzyme, which plays a role in the inflammation pathway. The structure elucidation …
View article: Exploring Hypertension: The Role of AT1 Receptors, Sartans, and Lipid Bilayers
Exploring Hypertension: The Role of AT1 Receptors, Sartans, and Lipid Bilayers Open
The rational design of AT1 receptor antagonists represents a pivotal approach in the development of therapeutic agents targeting cardiovascular pathophysiology. Sartans, a class of compounds engineered to inhibit the binding and activation…
View article: Electron Donor‐Acceptor Complex‐Assisted Photochemical Conversion of <i>O</i>‐2‐Nitrobenzyl Protected Hydroxamates to Amides
Electron Donor‐Acceptor Complex‐Assisted Photochemical Conversion of <i>O</i>‐2‐Nitrobenzyl Protected Hydroxamates to Amides Open
The hydroxamic acid functionality is present in various medicinal agents and has attracted special interest for synthetic transformations in both organic and medicinal chemistry. The N−O bond cleavage of hydroxamic acid derivatives provide…
View article: Copper-Catalyzed α-Alkylation of Aryl Acetonitriles with Benzyl Alcohols
Copper-Catalyzed α-Alkylation of Aryl Acetonitriles with Benzyl Alcohols Open
A highly efficient, in situ formed CuCl2/TMEDA catalytic system (TMEDA = N,N,N',N'-tetramethylethylene-diamine) for the cross-coupling reaction of aryl acetonitriles with benzyl alcohols is reported. This user-friendly protocol, employing …
View article: Docking, MD Simulations, and DFT Calculations: Assessing W254’s Function and Sartan Binding in Furin
Docking, MD Simulations, and DFT Calculations: Assessing W254’s Function and Sartan Binding in Furin Open
Furins are serine endoproteases that are involved in many biological processes, where they play important roles in normal metabolism, in the activation of various pathogens, while they are a target for therapeutic intervention. Dichlorophe…
View article: Density functional theory and enzyme studies support interactions between angiotensin receptor blockers and angiotensin converting enzyme-2: Relevance to coronavirus 2019
Density functional theory and enzyme studies support interactions between angiotensin receptor blockers and angiotensin converting enzyme-2: Relevance to coronavirus 2019 Open
The binding affinities and interactions between eight drug candidates, both commercially available (candesartan; losartan; losartan carboxylic acid; nirmatrelvir; telmisartan) and newly synthesized benzimidazole-N-biphenyltetrazole (ACC519…
View article: Synthesis of Thiazolidin-4-Ones Derivatives, Evaluation of Conformation in Solution, Theoretical Isomerization Reaction Paths and Discovery of Potential Biological Targets
Synthesis of Thiazolidin-4-Ones Derivatives, Evaluation of Conformation in Solution, Theoretical Isomerization Reaction Paths and Discovery of Potential Biological Targets Open
Thiazolin-4-ones and their derivatives represent important heterocyclic scaffolds with various applications in medicinal chemistry. For that reason, the synthesis of two 5-substituted thiazolidin-4-one derivatives was performed. Their stru…
View article: Computational and Spectroscopic Studies on the Formation of Halogen‐Bonded Complexes Between Tertiary Amines and CBr<sub>4</sub> and Application in the Light‐Mediated Amino Acid Coupling
Computational and Spectroscopic Studies on the Formation of Halogen‐Bonded Complexes Between Tertiary Amines and CBr<sub>4</sub> and Application in the Light‐Mediated Amino Acid Coupling Open
In recent years, halogen‐bonded complexes (XBCs), in solution, have played a pivotal role in inducing photochemical organic reactions. In this work, we explore the ability of various tertiary amines to act as XB acceptors in the presence o…
View article: Molecular Logic Gates Based on Ferrocene-Containing Compounds
Molecular Logic Gates Based on Ferrocene-Containing Compounds Open
Ferrocene has a unique structure, i.e., a central iron atom neatly sandwiched between two cyclopentadienyl rings, which has revolutionized the chemists’ views about how metals bind to organic π-systems. This structural arrangement leads to…
View article: Erratum: “Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported ‘first row anomaly’ in XH<i>n</i> (X = C, Si, Ge, Sn; <i>n</i> = 1–4)” [J. Chem. Phys. 156, 244303 (2022)]
Erratum: “Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported ‘first row anomaly’ in XH<i>n</i> (X = C, Si, Ge, Sn; <i>n</i> = 1–4)” [J. Chem. Phys. 156, 244303 (2022)] Open
We have noted typographical errors in TABLE V of J. Chem. Phys. 156, 244303 (2022). Specifically, the values of the angles φHχH for the XH2 species in both the (3B1) and (1A1) states were incorrectly reported as half of the correct values.…
View article: Electronic Structure and Chemical Bonding of the First-, Second-, and Third-Row-Transition-Metal Monoborides: The Formation of Quadruple Bonds in RhB, RuB, and TcB
Electronic Structure and Chemical Bonding of the First-, Second-, and Third-Row-Transition-Metal Monoborides: The Formation of Quadruple Bonds in RhB, RuB, and TcB Open
Boron presents an important role in chemistry, biology, and materials science. Diatomic transition-metal borides (MBs) are the building blocks of many complexes and materials, and they present unique electronic structures with interesting …