Critical Evaluation of Implicit Solvent Models for Predicting Aqueous Oxidation Potentials of Neutral Organic Compounds

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (29)

Numerical and experimental investigations of a microwave interferometer for the negative ion source SPIDER

Ivo Furno, Rémy Jacquier, Riccardo Agnello

The electron density close to the extraction grids and the co-extracted electrons represent a crucial issue when operating negative ion sources for fusion reactors. An excessive electron density in the plasma expansion region can indeed inhibit the negativ ...

IOP Publishing Ltd2023

Raising the temperature on electrodes for anion exchange membrane electrolysis-activity and stability aspects

Jan Van Herle, Peter Hugh Middleton, Thomas Benjamin Ferriday

The membrane electrode assembly is the powerhouse of the anion exchange membrane water electrolyser (AEMWE), thereby placing a great importance on the associated preparation conditions. This paper investigated how annealing temperature and time impacted ac ...

ELSEVIER2023

Bending and Stretching in a Narrow Ribbon of Nematic Polymer Networks

Harmeet Singh

We study the spontaneous out-of-plane bending of a planar untwisted ribbon composed of nematic polymer networks activated by a change in temperature. Our theory accounts for both stretching and bending energies, which compete to establish equilibrium. We s ...

SPRINGER2023

MoMuCAMS: A new modular platform for boundary layer aerosol and trace gas vertical measurements in extreme environments

Roman Pohorsky, Julia Schmale, Andrea Baccarini

The Modular Multiplatform Compatible Air Measurement System (MoMuCAMS) is a newly developed in situ aerosol and trace gas measurement payload for lower atmospheric vertical profiling in extreme environments. MoMuCAMS is a multiplatform compatible system, p ...

2023

Multielectron Redox Chemistry of Uranium by Accessing the plus II Oxidation State and Enabling Reduction to a U(I) Synthon

Rosario Scopelliti, Anne-Sophie Chauvin, Marinella Mazzanti, Ivica Zivkovic

Thesynthesis of molecular uranium complexes in oxidation stateslower than +3 remains a challenge despite the interest for their multielectrontransfer reactivity and electronic structures. Herein, we report theone- and two-electron reduction of a U(III) com ...

2023

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Fabio Pietrucci, Sara Bonella, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

Site-selective overgrowth of Ag nanocrystals by Polyvinylpyrrolidone-mediated atom deposition by Ostwald ripening

Francesco Stellacci, Paulo Henrique Jacob Silva, Alejandro Lapresta Fernandez

The growth modulation of metal nanocrystals (NCs) by Ostwald ripening (OR) involves control of the relocation of matter by diffusional mass transfer from the dissolution of small nanocrystals (SNCs) towards large nanocrystals whose surface energy is lower. ...

ELSEVIER2022

Experimental Method to Distinguish between a Solution and a Suspension

Francesco Stellacci, Quy Ong Khac, Paulo Henrique Jacob Silva, Ting Mao, Xufeng Xu

Dispersion of objects in a fluid phase can be classified as solutions (Gibbs free energy of mixing, Delta G(mix) < 0) or suspensions (Delta G(mix) > 0) depending on their thermodynamic stability. Small objects tend to form solutions, larger ones suspension ...

WILEY2022

A complete description of thermodynamic stabilities of molecular crystals

Venkat Kapil, Edgar Albert Engel

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...

National Academy of Sciences2022

Page 2 sur 2