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Study of Nanometric Machining in Crystalline Solids Using Molecular Dynamics
Related publications (67)
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Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...
Berlin2023Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets
Nako Nakatsuka, Dmitry Momotenko, Annina Stuber
Aptamer-based sensing of small molecules such as dopamine and serotonin in the brain, requires characterization of the specific aptamer sequences in solutions mimicking the in vivo environment with physiological ionic concentrations. In particular, divalen ...
2023High-Throughput Sizing, Counting, and Elemental Analysis of Anisotropic Multimetallic Nanoparticles with Single-Particle Inductively Coupled Plasma Mass Spectrometry
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Nanoparticles (NPs) have wide applications in physical and chemical processes, and their individual properties (e.g., shape, size, and composition) and ensemble properties (e.g., distribution and homogeneity) can significantly affect the performance. Howev ...
2022Solid-state synthesis of a MOF/polymer composite for hydrodeoxygenation of vanillin
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A new solid-state method was used to introduce a furan-thiourea polymer into the pores of a MOF, Cr-BDC. Next, the activity of the new MOF-polymer composite containing Pd was assessed in the catalytic hydrodeoxygenation of vanillin, a biomass derived chemi ...
ROYAL SOC CHEMISTRY2022Uncertainty estimation for molecular dynamics and sampling
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Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...
2021Local excitations in amorphous solids
Amorphous solids are structurally disordered. They are very common and include glasses, colloids, and granular materials, but are far less understood than crystalline solids. Key aspects of these materials are controlled by the presence of excitations in w ...
EPFL2021Thermally activated flow in models of amorphous solids
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Amorphous solids yield at a critical value Sigma(c) of the imposed stress Sigma through a dynamical phase transition. While sharp in athermal systems, the presence of thermal fluctuations leads to the rounding of the transition and thermally activated flow ...
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We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoidi ...
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2021"La cathédrale": un monument ferroviaire au coeur du développement urbain de Bellizona
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2021