Publication

Study of the Redox Properties of Singlet and Triplet Tris(2,2 '-bipyridine)ruthenium(II) ([Ru(bpy)(3)](2+)) in Aqueous Solution by Full Quantum and Mixed Quantum/Classical Molecular Dynamics Simulations

Related publications (30)

Investigation of microbial community dynamics in soil during variable hydrological forcing

Climate change is expected to alter the temporal distribution of precipitation events, leading to prolonged drought periods and an increased frequency of extreme precipitation events. Changes in precipitation pattern will directly affect soil moisture dyna ...

EPFL2024

2023 Roadmap on molecular modelling of electrochemical energy materials

Alfredo Pasquarello, Chunmin Zhang, Assil Bouzid

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...

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

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Unbiasing time-dependent Variational Monte Carlo by projected quantum evolution

Giuseppe Carleo, Filippo Vicentini, Clemens Giuliani, Alessandro Sinibaldi

We analyze the accuracy and sample complexity of variational Monte Carlo approaches to simulate the dynamics of many-body quantum systems classically. By systematically studying the relevant stochastic estimators, we are able to: (i) prove that the most us ...

Verein Forderung Open Access Publizierens Quantenwissenschaf2023

A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

Spatially Explicit Linkages Between Redox Potential Cycles and Soil Moisture Fluctuations

Rizlan Bernier-Latmani, Manon Frutschi, Andrea Rinaldo, Paolo Benettin, Mitra Asadollahi, Simiao Wang, Filippo Miele

Reduction-oxidation cycles measured through soil redox potential (Eh) are associated with dynamic soil microbial activity. Understanding changes in the composition of, and resource use by, soil microbial communities requires Eh predictability under shiftin ...

American Geophysical Union2023

Emergence of Classical Magnetic Order from Anderson Towers: Quantum Darwinism in Action

Frédéric Mila

Environment is assumed to play a negative role in quantum mechanics, destroying the coherence in a quantum system and, thus, randomly changing its state. However, for a quantum system that is initially in a degenerate ground state, the situation could be d ...

American Physical Society2023

Nanomechanical resonators with low dissipation for quantum optomechanics

Alberto Beccari

Fields of technology as diverse as microwave filter construction, characterization of material interfaces with atomic precision, and detection of gravitational waves from astronomical sources employ mechanical resonators at their core. The utility of mecha ...

EPFL2023

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