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Concept

Physical chemistry

Related publications (32)

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Jigyasa Nigam, Guillaume André Jean Fraux, Sergey Pozdnyakov

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Modelling electronic transport in monocrystalline metal oxide gas sensors: from the surface kinetics to the experimental response

Roberto Guarino, Gianluca Piccinini

Gas sensing systems and devices based on metal oxides are widely spreading due to their high performance in terms of sensor response and relatively low costs. Despite several experimental studies, as well as molecular simulations, are available in the lite ...

Elsevier2022

Physical characterization of fault rocks within the Opalinus Clay formation

Marie Estelle Solange Violay, Luis Felipe Orellana Espinoza, Christophe Nussbaum

Near-surface disposal of radioactive waste in shales is a promising option to safeguard the population and environment. However, natural faults intersecting these geological formations can potentially affect the long-term isolation of the repositories. Thi ...

Nature Research2022

Modeling of saturated external MHD instabilities in tokamaks: A comparison of 3D free boundary equilibria and nonlinear stability calculations

Jonathan Graves

3D free boundary equilibrium computations have recently been used to model external kinks and edge harmonic oscillations (EHOs), comparing with linear MHD stability codes, and nonlinear analytic theory [Kleiner et al., Phys. Plasma Controlled Fusion 61, 08 ...

2022

Scaling analyses for hyperpolarization transfer across a spin-diffusion barrier and into bulk solid media

David Lyndon Emsley, Arthur César Pinon

By analogy to heat and mass transfer film theory, a general approach is introduced for determining hyperpolarization transfer rates between dilute electron spins and a surrounding nuclear ensemble. These analyses provide new quantitative relationships for ...

2021

Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations

Jiri Vanicek, Tomislav Begusic

Understanding light-induced processes in biological and human-made molecular systems is one of the main goals of physical chemistry. It has been known for years that the photoinduced dynamics of atomic nuclei can be studied by looking at the vibrational su ...

2021

Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F- + CH3CH2Cl reaction

Eduardo Carrascosa Casado

Chemical reaction dynamics are studied to monitor and understand the concerted motion of several atoms while they rearrange from reactants to products. When the number of atoms involved increases, the number of pathways, transition states and product chann ...

NATURE PORTFOLIO2021

Physics-Inspired Structural Representations for Molecules and Materials

Michele Ceriotti, Andrea Grisafi, Félix Benedito Clément Musil

The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic-scale structure of matter and its properties, involves transforming the Cartesian coordinates of the atom ...

AMER CHEMICAL SOC2021

Crossover between distinct symmetries in solid solutions of rare earth nickelates

Duncan Thomas Lindsay Alexander, Bernat Mundet

A strong coupling of the lattice to functional properties is observed in many transition metal oxide systems, such as the ABO(3) perovskites. In the quest for tailor-made materials, it is essential to be able to control the structural properties of the com ...

2021

Design and Development of Injectable, Tough and Intrinsically-Adhesive Hydrogels for Biomedical Applications

Peyman Karami

Despite the development of hydrogels with a wide range of mechanical properties, insufficient adhesion between these materials and biological surfaces limits their use in the biomedical applications. Most recent advancements in highly adhesive hydrogel sys ...

EPFL2021

Structure-Preserving Reduced Basis Methods For Poisson Systems

Jan Sickmann Hesthaven, Cecilia Pagliantini

We develop structure-preserving reduced basis methods for a large class of nondissipative problems by resorting to their formulation as Hamiltonian dynamical systems. With this perspective, the phase space is naturally endowed with a Poisson manifold struc ...

AMER MATHEMATICAL SOC2021

Composition and Pressure Effects on Partitioning of Ferrous Iron in Iron-Rich Lower Mantle Heterogeneities

Marco Cantoni, Philippe Gillet, James Badro, Farhang Nabiei, Susannah McGregor Dorfman, Charles-Edouard Boukaré

Both seismic observations of dense low shear velocity regions and models of magma ocean crystallization and mantle dynamics support enrichment of iron in Earth’s lowermost mantle. Physical properties of iron-rich lower mantle heterogeneities in the modern ...

2021