Modeling and characterization of the nucleation and growth of carbon nanostructures in physical synthesis

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Publications associées (29)

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

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Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

AMER PHYSICAL SOC2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

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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

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

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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

Metastability of the Potts Ferromagnet on Random Regular Graphs

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We study the performance of Markov chains for the q-state ferromagnetic Potts model on random regular graphs. While the cases of the grid and the complete graph are by now well-understood, the case of random regular graphs has resisted a detailed analysis ...

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Print-Light-Synthesis of Gold Thin Film Electrodes for Electrochemical Sensing

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The one-step fabrication of gold films by inkjet printing of a gold precursor ink and its photochemical reduction by exposure to UV light is presented. Inkjet printing creates on a substrate with high control micrometer-thin reaction volumes in which upon ...

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Twisting instabilities in elastic ribbons with inhomogeneous pre-stress: A macroscopic analog of thermodynamic phase transition

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We study elastic ribbons subject to large, tensile pre-stress confined to a central region within the cross-section. These ribbons can buckle spontaneously to form helical shapes, featuring regions of alternating chirality (phases) that are separated by so ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Synthesis of metal oxide-overcoated carbon materials by liquid phase ALD and their applications in catalysis

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Coating nano particles and other substrates for efficiency enhancement, protection and obtaining new atomic structures is a widespread research topic in catalysis and material synthesis. Thus far, different approaches of coating, ranging from simplest to s ...

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Charge multipole correlations and order in Cs2TaCl6

Henrik Moodysson Rønnow, Ivica Zivkovic, Jana Pásztorová, Jian Rui Soh

We examine the role of charge, structural, and spin degrees of freedom in the previously poorly understood phase transition in the 5d1 transition-metal double perovskite Cs2TaCl6 using a combination of computational and experimental techniques. Our heat ca ...

AMER PHYSICAL SOC2023

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

Oleg Boyarkine, Andrei Zviagin

Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(H2O)( ...

2023

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