scholarly journals Role of terminal groups in aromatic molecules on the growth of Al2O3-based hybrid materials

2021 ◽  
Author(s):  
Arbresha Muriqi ◽  
Maarit Karppinen ◽  
Michael Nolan
Keyword(s):  
Molecular Mechanism ◽  
Hybrid Materials ◽  
First Principles ◽  
Aromatic Compounds ◽  
Aromatic Molecules

First principles investigation of the molecular mechanism of Al2O3-based hybrid materials grown with homo- or hetero-bifunctional aromatic compounds with hydroxy (OH) and/or amino (NH2) terminal groups.

scholarly journals First principles study of reactions in alucone growth: the role of the organic precursor

2020 ◽  
Vol 49 (25) ◽  
pp. 8710-8721
Author(s):  
Arbresha Muriqi ◽  
Michael Nolan
Keyword(s):  
Thin Films ◽  
Molecular Mechanism ◽  
First Principles ◽  
Organic Precursor ◽  
First Principles Study ◽  
Inorganic Thin Films ◽  
Aluminium Alkoxides

First principles investigation of the molecular mechanism of the growth of hybrid organic–inorganic thin films of aluminium alkoxides, known as “alucones”.

scholarly journals Aromatic adsorption on metals via first-principles density functional theory

2009 ◽  
Vol 465 (2110) ◽  
pp. 2949-2976 ◽  
Author(s):  
S. J. Jenkins
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Aromatic Molecules ◽  
Polycyclic Aromatic ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Case Basis ◽  
Electronic And Steric Effects

We review first-principles calculations relevant to the adsorption of aromatic molecules on metal surfaces. Benzene has been intensively studied on a variety of substrates, providing an opportunity to comment upon trends from one metal to another. Meanwhile, calculations elucidating the adsorption of polycyclic aromatic molecules are more sparse, but nevertheless yield important insights into the role of non-covalent interactions. Heterocyclic and substituted aromatic compounds introduce the complicating possibility of electronic and steric effects, whose relative importance can thus far only be gauged on a case-by-case basis. Finally, the coadsorption and/or reaction of aromatic molecules is discussed, highlighting an area where the predictive power of theory is likely to prove decisive in the future.

The Correlation Pattern of Fly Ash Components: Chromium as a Potential Catalyst in the Thermal Formation of Chlorinated Aromatic Compounds

2004 ◽  
Vol 1 (1) ◽  
pp. 18 ◽  
Author(s):  
Tomas Öberg ◽  
Tomas Öhrström ◽  
Jan Bergström
Keyword(s):  
Fly Ash ◽  
Organic Pollutants ◽  
Aromatic Compounds ◽  
Catalytic Effect ◽  
Chlorinated Phenols ◽  
Correlation Pattern ◽  
Aromatic Molecules ◽  
Chemical Agents ◽  
Chlorinated Aromatic Compounds

Environmental Context.Harmful chlorinated aromatic molecules are often formed and released into the environment during incineration of municipal waste and other waste fuels. This is a problem that has been known since the 1970s, and while efforts are being made to reduce these emissions, these persistent organic pollutants are still subsequently released into the environment, with residues and emissions to the atmosphere. In an attempt to uncover the chemical agents responsible for the formation of these pollutants, this study reveals that chromium, a commonly encountered metal, could be an important factor. Abstract.Chlorinated aromatic compounds are unintentionally released from combustion sources into the environment. This thermal formation is catalyzed by fly ash components and much interest has been focussed on the role of copper. This study report results from a series of 16 full-scale trials with different fuel compositions. The correlation pattern of fly ash components seem to suggest that the catalytic effect may be due also to other metal oxychlorination catalysts. Chromium shows particularly strong and statistically significant correlations with many of the chlorinated phenols, benzenes, dibenzo-p-dioxins (PCDDs), and dibenzofurans (PCDFs).

scholarly journals Methylxanthines (caffeine, pentoxifylline and theophylline) decrease the mutagenic effect of daunomycin, doxorubicin and mitoxantrone.

2005 ◽  
Vol 52 (4) ◽  
pp. 923-926 ◽  
Author(s):  
Jacek Piosik ◽  
Anna Gwizdek-Wiśniewska ◽  
Katarzyna Ulanowska ◽  
Jakub Ochociński ◽  
Agata Czyz ◽  
...  
Keyword(s):  
Aromatic Compounds ◽  
Mutagenic Effect ◽  
Spectrophotometric Titration ◽  
Stacking Interactions ◽  
Electron Systems ◽  
Cytotoxic Effects ◽  
Aromatic Molecules ◽  
Mixed Aggregates ◽  
Polycyclic Aromatic

Previously performed experiments showed that methylxanthines, especially caffeine, may protect cells against cytostatic or cytotoxic effects of several aromatic compounds. One of the proposed mechanisms of this protection is based on stacking interactions between pi electron systems of polycyclic aromatic molecules. In this work, we demonstrate that caffeine and other methylxanthines--pentoxifylline and theophylline--significantly decrease mutagenicity of the anticancer aromatic drugs daunomycin, doxorubicin and mitoxantrone. The spectrophotometric titration of these aromatic compounds by methylxanthines indicated formation of mixed aggregates. The concentrations of free active forms of the drugs decreased when the concentrations of methylxanthines increased in the mixture. Therefore, likely methylxanthines may play a role of scavengers of the free active forms of daunomycin, doxorubicin and mitoxantrone.

Artificial RNA Editing with ADAR for Gene Therapy

2020 ◽  
Vol 20 (1) ◽  
pp. 44-54 ◽  
Author(s):  
Sonali Bhakta ◽  
Toshifumi Tsukahara
Keyword(s):  
Gene Therapy ◽  
Genetic Code ◽  
Molecular Mechanism ◽  
Rna Editing ◽  
Comparative Studies ◽  
Genetic Diseases ◽  
Adenosine Deaminases ◽  
Family Protein ◽  
Hydrolytic Deamination

Editing mutated genes is a potential way for the treatment of genetic diseases. G-to-A mutations are common in mammals and can be treated by adenosine-to-inosine (A-to-I) editing, a type of substitutional RNA editing. The molecular mechanism of A-to-I editing involves the hydrolytic deamination of adenosine to an inosine base; this reaction is mediated by RNA-specific deaminases, adenosine deaminases acting on RNA (ADARs), family protein. Here, we review recent findings regarding the application of ADARs to restoring the genetic code along with different approaches involved in the process of artificial RNA editing by ADAR. We have also addressed comparative studies of various isoforms of ADARs. Therefore, we will try to provide a detailed overview of the artificial RNA editing and the role of ADAR with a focus on the enzymatic site directed A-to-I editing.

Role of dislocations in the bcc-hcp transition under high pressure: A first-principles approach in beryllium

2020 ◽  
Vol 4 (6) ◽  
Author(s):  
Vanessa Riffet ◽  
Bernard Amadon ◽  
Nicolas Bruzy ◽  
Christophe Denoual
Keyword(s):  
High Pressure ◽  
First Principles

First-principles study of carbon nanothreads derived from five-membered heterocyclic rings: thiophene, furan and pyrrole

2020 ◽  
Author(s):  
Pedro Guerra Demingos ◽  
Naira Maria Balzaretti ◽  
André Muniz
Keyword(s):  
First Principles ◽  
Membered Ring ◽  
One Dimensional ◽  
Aromatic Molecules ◽  
First Principles Study ◽  
Ring Molecules

Carbon nanothreads are one-dimensional materials obtained by controlled compression of aromatic molecules. Benzene and other six-membered ring molecules are normally used as precursors, but recent experiments have shown that carbon...

A first-principles study of the atomic layer deposition of ZnO on carboxyl functionalized carbon nanotubes: the role of water molecules

2021 ◽  
Vol 23 (5) ◽  
pp. 3467-3478
Author(s):  
J. I. Paez-Ornelas ◽  
H. N. Fernández-Escamilla ◽  
H. A. Borbón-Nuñez ◽  
H. Tiznado ◽  
Noboru Takeuchi ◽  
...  
Keyword(s):  
First Principles ◽  
Ligand Exchange ◽  
Functional Group ◽  
Atomic Layer ◽  
High Reactivity ◽  
Water Molecules ◽  
Exchange Reactions ◽  
Layer Deposition ◽  
The Right

Atomic description of ALD in systems that combine large surface area and high reactivity is key for selecting the right functional group to enhance the ligand-exchange reactions.

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