Publications associées à Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives

Publications associées (20)

Plasma-activated water retains antimicrobial properties against Escherichia coli after 72 h of storage

Laurens Joachim Balthazar Pipoz, Ivo Furno, Fabio Avino, Rita Agus, Brayden Graham Myers, Aleksandra Lavrikova

Plasma-activated water (PAW) is increasingly recognized for its bactericidal properties. To advance this technology toward practical applications and deepen the understanding of its mechanisms, it is crucial to study the storage stability of PAW, focusing ...

IOP Publishing Ltd2025

Electrolyte effects and stability of Zn/Li dual-ion batteries with water-in-salt electrolytes

Nikolaos Kakavas, Michael Graetzel, Ladislav Kavan, Felix Thomas Eickemeyer, Jiaqi Xu, Wenzhe Niu

Aqueous zinc-ion batteries have emerged as promising candidates for safe and cost-effective energy storage, yet their performance remains constrained by electrode stability and electrolyte composition. In this study, we investigate the electrochemical beha ...

2025

Multi-electron Transfer by U(II) and Masked U(II) Complexes

Marinella Mazzanti

Complexes of uranium in low oxidation state have shown the ability to activate non-reactive small molecules such as N-2. However, the multi-electron transfer required for such activation remains limited in uranium chemistry. Here, we review our recent rese ...

SWISS CHEMICAL SOC2022

Impact of COVID-19 Lockdown on Oxidative Potential of Particulate Matter: Case of Athens (Greece)

Athanasios Nenes

This work evaluates the aerosol oxidative potential (OP) and its changes from modified air pollution emissions during the COVID-19 lockdown period in 2020, with the intent of elucidating the contribution of aerosol sources and related components to aerosol ...

MDPI2022

Atomic-Scale Modelling of Electrochemical Interfaces through Constant Fermi Level Molecular Dynamics

Alfredo Pasquarello

Electrochemical reactions involving electron/proton transfer occur in several technologically relevant environments, such as solar cells, energy conversion, and storage devices. In these systems, the electron/proton transfer is governed by the applied bias ...

John Wiley & Sons Ltd2021

Ligand Engineering in Nickel Phthalocyanine to Boost the Electrocatalytic Reduction of CO2

Jun Li

Designing and synthesizing efficient molecular catalysts may unlock the great challenge of controlling the CO2 reduction reaction (CO2RR) with molecular precision. Nickel phthalocyanine (NiPc) appears as a promising candidate for this task due to its adjus ...

WILEY-V C H VERLAG GMBH2021

Metal-ligand bond strength determines the fate of organic ligands on the catalyst surface during the electrochemical CO(2)reduction reaction

Raffaella Buonsanti, Mounir Driss Mensi, Anna Loiudice, Pranit Srinivas Iyengar, James Richard Pankhurst

Colloidally synthesised nanocrystals (NCs) are increasingly utilised as catalysts to drive both thermal and electrocatalytic reactions. Their well-defined size and shape, controlled by organic ligands, are ideal to identify the parameters relevant to the a ...

2020

Kinetic Competition between Water-Splitting and Photocorrosion Reactions in Photoelectrochemical Devices

Sophia Haussener, Fredy Intelligent Nandjou Dongmeza

Semiconductor photocorrosion is a major challenge for the stability of photoelectrochemical water-splitting devices. Usually, photocorrosion is studied on the basis of thermodynamic aspects, by comparing the redox potentials of water to the self-decomposit ...

2019

Performance improvement of chip-level CMOS-integrated ReRAM cells through material optimization

Yusuf Leblebici, Thomas La Grange, Tugba Demirci, Elmira Shahrabi

The integration of the resistive random access memory (ReRAM) with CMOS logic circuitry provides a solution to scaling limitations, and offers promising candidates for use in next generation computing applications. It is challenging to realize a reliable, ...

ELSEVIER SCIENCE BV2019

C-Terminal Bioconjugation of Peptides through Photoredox Catalyzed Decarboxylative Alkynylation

Jérôme Waser, Franck Le Vaillant, Marion Marie-Agnès Garreau

We report the first decarboxylative alkynylation of the C-terminus of peptides starting from free carboxylic acids. The reaction is fast, metal-free, and proceeds cleanly to afford alkynylated peptides with a broad tolerance for the C-terminal amino acid. ...

Wiley-VCH Verlag GmbH2019

Effects of Atmospheric Processing on the Oxidative Potential of Biomass Burning Organic Aerosols

Athanasios Nenes, Kalliopi Violaki

Oxidative potential (OP), which is the ability of certain components in atmospheric particles to generate reactive oxidative species (ROS) and deplete antioxidants in vivo, is a prevailing toxicological mechanism underlying the adverse health effects assoc ...

AMER CHEMICAL SOC2019

Advances in catalytic/photocatalytic bacterial inactivation by nano Ag and Cu coated surfaces and medical devices

Juan Kiwi, Sami Rtimi

The design, synthesis, fundamentals and evaluation of 2D/3D antimicrobial surfaces are addressed in detail in the current review. Recent advances in the antimicrobial mechanism, kinetics and properties of Ag, Cu and Ag-Cu surfaces in the dark and under lig ...

ELSEVIER SCIENCE BV2019

Molecular Engineering of Pyrido[3,4-b]pyrazine-Based Donor-Acceptor-pi- Acceptor Organic Sensitizers: Effect of Auxiliary Acceptor in Cobalt- and Iodine-Based Electrolytes

Michael Graetzel, Shaik Mohammed Zakeeruddin, Fabrizio Giordano, Jean-David Décoppet

Due to the ease of tuning its redox potential, the cobalt-based redox couple has been extensively applied for highly efficient dye-sensitized solar cells (DSSCs) with extraordinarily high photovoltages. However, a cobalt electrolyte needs particular struct ...

Wiley-Blackwell2015

Impact of organic-ligand shell on catalytic performance of colloidal Pd nanoparticles for alkyne gas-phase hydrogenation

Lioubov Kiwi, Daniel André Samuel Lamey

Monodispersed Pd nanoparticles (NPs) have been prepared by colloidal technique and deposited on a structured support consisting of carbon nanofibers (CNF) grown on sintered metal fibres (SMF). The surface properties of Pd NPs have been fine-tuned by (i) ch ...

Elsevier2014

Computational Quantum Chemical Studies on Radicals : from the Gas Phase to Aqueous Solution

Peter Rudolf Tentscher

Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...

EPFL2013

Innovative TiO2/Cu Nanosurfaces Inactivating Bacteria in the Minute Range under Low-Intensity Actinic Light

César Pulgarin, Juan Kiwi, Sami Rtimi, Rosendo Sanjines

The bacterial inactivation of E. coli by cotton TiO2/Cu DC-magnetron sputtered thin films was investigated in the dark and under low-intensity actinic light. The TiO2/Cu sputtered layers revealed to be sensitive to actinic light showing the spectral charac ...

Amer Chemical Soc2012

Direct and Indirect Processes Leading to Uranium(IV) Oxidation

Rizlan Bernier-Latmani

Microbial activity has shown to catalyze the reduction of the soluble and mobile contaminant uranium (VI) to the sparingly soluble, nanoparticulate mineral uraninite (UO2). Many of the oxidants can be formed biologically, and these various redox-active com ...

wiley2011

System-Dependent Density Based Dispersion Correction

Anne-Clémence Corminboeuf

Density functional approximations fail to provide a consistent description of weak molecular interactions arising from small electron density overlaps. A simple remedy to correct for the missing interactions is to add a posteriori an attractive energy term ...

2010

Atom-Transfer Radical Addition Reactions Catalyzed by RuCp* Complexes: A Mechanistic Study

Kay Severin, Andrzej Sienkiewicz, Katarzyna Pierzchala, Gregor Kiefer, Katrin Anne Thommes

Kinetic and spectroscopic analyses were performed to gain information about the mechanism of atom-transfer radical reactions catalyzed by the complexes [RuCl2Cp*(PPh3)] and [RuClCp*(PPh3)2] (Cp*=pentamethylcyclopentadienyl), in the presence and in the abse ...

2009

Molecular Wiring of Olivine LiFeP04 by Ruthenium(II)-Bipyridine Complexes and by Their Assemblies with Single-Walled Carbon Nanotubes

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ladislav Kavan

The undoped and carbon-free olivine, LiFePO4 was bonded with 5% PVDF, and deposited on F-doped SnO2 support (FTO). The electrodes were modified by a monolayer of three different complexes: NaRu(4,4′-dicarboxylic acid-2,2′-bipyridine)(4,4′-dinonyl-2,2′-bipy ...

2008