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Publications associées (31)

Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure

Oleg Yazyev, Helmuth Berger, Shengnan Zhang, Ana Akrap

Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe5 have reached a wide array of conclusions. An open question is the growth method's impact on the stoichiometry of ZrTe5 samples, especially given the very small ...

AMER PHYSICAL SOC2020

Molecular Engineering of Electrode Surfaces for Electrocatalysis

Patrick Eduard Alexa

Electrocatalysts play an important part on the route towards environmental friendly energy sources. They support modern technologies like fuel cells to move further away from the utilization of fossil fuels and the resulting CO2 emission into our atmospher ...

EPFL2020

Active Force Generation in Cardiac Muscle Cells: Mathematical Modeling and Numerical Simulation of the Actin-Myosin Interaction

Alfio Quarteroni, Luca Dede', Francesco Regazzoni

Cardiac in silico numerical simulations are based on mathematical models describing the physical processes involved in the heart function. In this review paper, we critically survey biophysically-detailed mathematical models describing the subcellular mech ...

SPRINGER SINGAPORE PTE LTD2021

Atomic-scale defects in the two-dimensional ferromagnet CrI3 from first principles

Michele Pizzochero

The family of atomically thin magnets holds great promise for a number of prospective applications in magneto-optoelectronics, with CrI3 arguably being its most prototypical member. However, the formation of defects in this system remains unexplored to dat ...

IOP PUBLISHING LTD2020

Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships

Patrick Gono

Photoelectrochemical water splitting is a promising source of clean, renewable fuel in the form of hydrogen. Despite extensive research endeavors, the widespread adoption of this technology is impeded due to suboptimal catalysts for the oxygen evolution re ...

EPFL2020

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Michele Ceriotti, Michael John Willatt

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear fun ...

Springer International Publishing2020

Efficient conversion of chemical energy into mechanical work by Hsp70 chaperones

Paolo De Los Rios, Alessandro Barducci, Alberto Stefano Sassi, Salvatore Assenza

Hsp70 molecular chaperones are abundant ATP-dependent nanomachines that actively reshape non-native, misfolded proteins and assist a wide variety of essential cellular processes. Here, we combine complementary theoretical approaches to elucidate the struct ...

2019

Reactivity of Bioinspired Magnesium-Organic Networks under CO2 and O-2 Exposure

Klaus Kern, Magalí Alejandra Lingenfelder, Bart Willem Stel, Fernando Pablo Cometto, Daniel Eduardo Hurtado Salinas

Photosynthesis is the model system for energy conversion. It uses CO2 as a starting reactant to convert solar energy into chemical energy, i.e., organic molecules or biomass. The first and rate-determining step of this cycle is the immobilization and activ ...

2019

Predicting homogeneous nucleation rate from atomistic simulations

Bingqing Cheng

Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...

EPFL2019

Exploring Energy Transfer in a Metal/Perovskite Nanocrystal Antenna to Drive Photocatalysis

Raffaella Buonsanti, Mounir Driss Mensi, Anna Loiudice, Seryio Saris

The use of all-inorganic perovskite nanocrystals (PeNCs) in photocatalytic systems has been limited because of their instability in polar solvents. Encapsulation of PeNCs in inorganic or polymeric matrices has been shown to be effective in overcoming such ...

2019

Controlling strategies to maximize reliability of integrated photo-electrochemical devices exposed to realistic disturbances

Sophia Haussener, Saurabh Yuvraj Tembhurne

We numerically investigate the conversion of solar energy into chemical energy by integrated photo-electrochemical (IPEC) devices and assess their response to time-dependent changes in the boundary conditions and the material properties. We focus on a devi ...

RSC2019

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