X-Ray Nanotomography of Individual Pulp Fibre Bonds Reveals the Effect of Wall Thickness on Contact Area

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The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

In this thesis, we study the stochastic heat equation (SHE) on bounded domains and on the whole Euclidean space

\R^d.

We confirm the intuition that as the bounded domain increases to the whole space, both solutions become arbitrarily close to one another ...

A methodology for the C-H azidation of N-terminal proline-containing peptides was developed employing only commercially available reagents. Peptides bearing a broad range of functionalities and containing up to 6 amino acids were selectively azidated at th ...

We introduce a family of neural quantum states for the simulation of strongly interacting systems in the presence of spatial periodicity. Our variational state is parametrized in terms of a permutationally invariant part described by the Deep Sets neural-n ...

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

The use of model-based numerical simulations of wave propagation in rooms for engineering applications requires that acoustic conditions for multiple parameters are evaluated iteratively, which is computationally expensive. We present a reduced basis metho ...

The conjugate heat transfer in mixtures of a fluid and single granular clusters is studied in this paper using a novel lattice Boltzmann method (LBM) programmed for parallel computation on the graphics processing unit (GPU). The LBM is validated for heat c ...

Crack formation and development in reinforced concrete structures is a complex mechanism affected by a large number of factors. Typically, the estimation of the crack width as a function of the reinforce-ment stress state is based on simplified assumptions ...

Nonparametric inference for functional data over two-dimensional domains entails additional computational and statistical challenges, compared to the one-dimensional case. Separability of the covariance is commonly assumed to address these issues in the de ...

X-Ray Nanotomography of Individual Pulp Fibre Bonds Reveals the Effect of Wall Thickness on Contact Area

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Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Localization errors of the stochastic heat equation

N-Terminal Selective C-H Azidation of Proline-Containing Peptides: a Platform for Late-Stage Diversification

Neural-network quantum states for periodic systems in continuous space

Modeling non-covalent interactions in condensed phase

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Reduced basis methods for numerical room acoustic simulations with parametrized boundaries

Conjugate heat transfer in isolated granular clusters with interstitial fluid using lattice Boltzmann method

Validation of bond models for the crack width estimation based on detailed measurements

Inference and Computation for Sparsely Sampled Random Surfaces