Publications associées à Giant Splitting of the Hydrogen Rotational Eigenenergies in the C2 Filled Ice

Publications associées (13)

Techno-economic analysis of ammonia to hydrogen and power pathways considering the emerging hydrogen purification and fuel cell technologies

François Maréchal, Jan Van Herle, Xinyi Wei, Du Wen

Ammonia serves as a promising hydrogen carrier and energy storage medium due to its high hydrogen content, ease of transport, and well-established production infrastructure. This study presents a comprehensive techno-economic analysis of ammonia-to‑hydroge ...

2025

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Yeha Lee

Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable th ...

AMER CHEMICAL SOC2025

Non-Resonant Magnetic X-ray Scattering as a Probe of Ultrafast Molecular Spin-State Dynamics: An Ab Initio Theory

Zhaoheng Guo

With the advancement of high harmonic generation and X-ray free-electron lasers (XFELs) to the attosecond domain, the studies of the ultrafast electron and spin dynamics became possible. Yet, the methods for efficient control and measurement of the quantum ...

AMER CHEMICAL SOC2025

Integrating symmetry and physical constraints into atomic-scale machine learning

Jigyasa Nigam

Over the past decade, computational atomistic modeling, driven by machine learning (ML), has become indispensable to scientific endeavors, improving our understanding and accelerating the search for compounds with enhanced properties. Traditional atomistic ...

EPFL2024

Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling

Michele Ceriotti, Alexander Jan Goscinski, Lorenzo Gigli

The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of density functional theory (DFT). However, running large simulation cells with DFT is computationally demanding, wh ...

2024

Post-Synthetic Modification of a MOF via Continuous Flow Methods for Gold E-Waste Recycling

Wendy Lee Queen, Olga Trukhina, Till Marian Schertenleib, Jocelyn Richard Roth, Timo Markus Oskar Felder

This work represents a pioneering effort in utilizing continuous flow methods for the post-synthetic modification of a nanoporous metal-organic framework (Fe-BTC or MIL-100(Fe)) with short-chain redox-active oligomers (poly-p-phenylenediamine, PpPDA). The ...

2024

Hydrogen Diffusion in Hybrid Perovskites from Exchange NMR

David Lyndon Emsley, Aditya Mishra

Ion migration is an important phenomenon affecting the performance of hybrid perovskite solar cells. It is particularly challenging, however, to disentangle the contribution of H+ diffusion from that of other ions, and the atomic-scale mechanism remains un ...

AMER CHEMICAL SOC2024

Ab initio quantum chemistry with neural-network wavefunctions

Giuseppe Carleo

Deep learning methods outperform human capabilities in pattern recognition and data processing problems and now have an increasingly important role in scientific discovery. A key application of machine learning in molecular science is to learn potential en ...

NATURE PORTFOLIO2023

Strong surface termination dependence of the electronic structure of polar superconductor LaFeAsO revealed by nano-ARPES

Daniil Yevtushynsky

The electronic structures of the iron-based superconductors have been intensively studied by using angle-resolved photoemission spectroscopy (ARPES). A considerable amount of research has been focused on the LaFeAsO family, showing the highest transition t ...

2022

Quantum Monte Carlo simulations in the trimer basis: First-order transitions and thermal critical points in frustrated trilayer magnets

Frédéric Mila, Bruce Normand

The phase diagrams of highly frustrated quantum spin systems can exhibit first-order quantum phase transitions and thermal critical points even in the absence of any long-ranged magnetic order. However, all unbiased numerical techniques for investigating f ...

SCIPOST FOUNDATION2022

Understanding Evolutionary Strategies of Enzymes and Exploiting them for Biomimetic Purposes

Elizabeth Claire Brunk

EPFL2013

Atomic-Scale Characterization and Control of Metal-Organic Templates and Photosensitizers on Surfaces

Christopher Seiji Kley

EPFL2013

Mechanisms for spin supersolidity in S=1/2 spin-dimer antiferromagnets

Frédéric Mila, Jean-David Picon

Using perturbative expansions and the contractor renormalization (CORE) algorithm, we obtain effective hard-core bosonic Hamiltonians describing the low-energy physics of S=1/2 spin-dimer antiferromagnets known to display supersolid phases under an applied ...

2008