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Concept

Molecular diffusion

Publications associées (32)

Ultralong 100 ns spin relaxation time in graphite at room temperature

László Forró, Bálint Náfrádi, Péter Szirmai

Graphite has been intensively studied, yet its electron spins dynamics remains an unresolved problem even 70 years after the first experiments. The central quantities, the longitudinal (T-1) and transverse (T-2) relaxation times were postulated to be equal ...

Nature Portfolio2023

Equivariant Diffusion for Molecule Generation in 3D

Clément Arthur Yvon Vignac

This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly operates on bot ...

JMLR-JOURNAL MACHINE LEARNING RESEARCH2022

Annihilation Filter Approach For Estimating Graph Dynamics From Diffusion Processes

Pascal Frossard, Arun Venkitaraman

We propose an approach for estimating graph diffusion processes using annihilation filters from a finite set of observations of the diffusion process made at regular intervals. Our approach is based on the key observation that a graph diffusion process can ...

IEEE2022

Simulating Microswimmers Under Confinement With Dissipative Particle (Hydro) Dynamics

Ignacio Pagonabarraga Mora

In this work we study microwimmers, whether colloids or polymers, embedded in bulk or in confinement. We explicitly consider hydrodynamic interactions and simulate the swimmers via an implementation inspired by the squirmer model. Concerning the surroundin ...

FRONTIERS MEDIA SA2022

Oxygen diffusion in garnet: Experimental calibration and implications for timescales of metamorphic processes and retention of primary O isotopic signatures

Anders Meibom, Stéphane Laurent Escrig

Knowledge of oxygen diffusion in garnet is crucial for a correct interpretation of oxygen isotope signatures in natural samples. A series of experiments was undertaken to determine the diffusivity of oxygen in garnet, which remains poorly constrained. The ...

MINERALOGICAL SOC AMER2022

Neurite Exchange Imaging ((NEXI): A minimal model of diffusion in gray matter with inter-compartment water exchange

Ileana Ozana Jelescu, Alexandre Jean François Marie De Skowronski

Biophysical models of diffusion in white matter have been center-stage over the past two decades and are essentially based on what is now commonly referred to as the "Standard Model" (SM) of non-exchanging anisotropic compartments with Gaussian diffusion. ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2022

Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials br

Berend Smit, Henglu Xu, Raffaela Cabriolu

If one carries out a molecular simulation ofNparticlesusing periodic boundary conditions, linear momentum is conserved,and hence, the number of degrees of freedom is set to 3N-3. Inmost programs, this number of degrees of freedom is the defaultsetting. How ...

AMER CHEMICAL SOC2022

Slice Estimation in Diffusion MRI of Neonatal and Fetal Brains in Image and Spherical Harmonics Domains Using Autoencoders

Meritxell Bach Cuadra, Gabriel Girard, Erick Jorge Canales Rodriguez, Thomas Yu

Diffusion MRI (dMRI) of the developing brain can provide valuable insights into the white matter development. However, slice thickness in fetal dMRI is typically high (i.e., 3-5 mm) to freeze the in-plane motion, which reduces the sensitivity of the dMRI s ...

SPRINGER INTERNATIONAL PUBLISHING AG2022

Scrutinizing thermally stimulated current transients originating from trapped charges in organic semiconductors: A drift-diffusion study

Frank Nüesch

Thermally stimulated current (TSC) is a widely used technique to assess trap states and extract their density, energy, and capture rate using analytical expressions. In many cases, the latter are derived from physical models pertaining to inorganic semicon ...

AIP Publishing2022

H-1 Detected Relayed Dynamic Nuclear Polarization

David Lyndon Emsley, Pierrick Berruyer, Andrea Bertarello

Recently, it has been shown that methods based on the dynamics of 1 H nuclear hyperpolarization in magic angle spinning (MAS) NMR experiments can be used to determine mesoscale structures in complex materials. However, these methods suffer from low sensiti ...

2022

Synthesis and Characterization of High-Photoactivity Electrodeposited Cu2O solar absorber by photoelectrochemistry and ultrafast spectroscopy

Michael Graetzel, Jacques-Edouard Moser, Jan Cornelius Brauer, Adriana Paracchino

We present a systematic study on the effects of electrodeposition parameters on the photoelectrochemical properties of Cu2O. The influence of deposition variables (temperature, pH, and deposition current density) on conductivity has been widely explored in ...

2012

Targeted search for scaling genes reveals matrix metalloproteinase 3 as a scaler of the dorsal-ventral pattern in Xenopus laevis embryos

Daria Korotkova

How embryos scale patterning according to size is still not fully understood. Through in silico screening and analysis of reaction-diffusion systems that could be responsible for scaling, we predicted the existence of genes whose expression is sensitive to ...

Cell Press - Elsevier2022