Publication

Rotational barriers of biphenyls having heavy heteroatoms as ortho-substituents: experimental and theoretical determination of steric effects

Related publications (31)

A comprehensive study of structure and properties of nanocrystalline zinc peroxide

Nanocrystalline zinc peroxide (nano-ZnO2) was synthesized through a hydrothermal process and comprehensively studied using several experimental techniques. Its crystal structure was characterized by X-ray diffraction, and the average crystallite size of 22 ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Lukas Pfeifer

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 ...

CHINESE CHEMICAL SOC2022

Experimental Investigation of Enhanced Grooves for Herringbone Grooved Journal Bearings

Jürg Alexander Schiffmann, Patrick Hubert Wagner, Philipp Kaspar Bättig

This paper presents the results of a theoretical and experimental investigation of the potential of enhanced groove geometries to increase the bearing clearance of a Herringbone Grooved Journal Bearing (HGJB) supported rotor. The theoretical study investig ...

2022

Mechanical reinforcement of granular hydrogels

Alvaro Lino Boris Charlet, Esther Amstad, Francesca Bono

Granular hydrogels are composed of hydrogel-based microparticles, so-called microgels, that are densely packed to form an ink that can be 3D printed, injected or cast into macroscopic structures. They are frequently used as tissue engineering scaffolds bec ...

ROYAL SOC CHEMISTRY2022

Reinforcing hydrogels with in situ formed amorphous CaCO3

Michael David Kessler, Huachuan Du, Esther Amstad, Matteo Hirsch, Ran Zhao, Tianyu Yuan

Hydrogels are often employed for tissue engineering and moistening applications. However, they are rarely used for load-bearing purposes because of their limited stiffness and the stiffness-toughness compromise inherent to them. By contrast, nature uses hy ...

ROYAL SOC CHEMISTRY2022

Anticancer ruthenium(II) tris(pyrazolyl)methane complexes with bioactive co-ligands

Paul Joseph Dyson, Sarah Alexandra Pais Pereira

In comparison with Ru-II-arene compounds, the medicinal potential of homologous Ru-II-tpm compounds [tpm = tris(pyrazolyl)methane] is underexplored. Pyridine, 4-pyridinemethanol and four functionalized pyridines, synthesized from the esterification of 4-py ...

ROYAL SOC CHEMISTRY2022

Predicting hot-electron free energies from ground-state data

Michele Ceriotti, Chiheb Ben Mahmoud, Federico Grasselli

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that i ...

AMER PHYSICAL SOC2022

Insights on chemical and physical chloride binding in blended cement pastes

Karen Scrivener, Julien Nicolas Gonthier, Fabien Jacques Michel Georget, William Wilson

This study investigates chloride binding in blended cement pastes exposed to 0.5 M NaCl solutions (with and without pH adjustment) using X-ray diffraction and energy-dispersive X-ray spectroscopy image analysis (edxia). The aim is to better understand the ...

Pergamon-Elsevier Science Ltd2022

Investigation of phase formation, microstructure and mechanical properties of LC3 based autoclaved aerated blocks

Karen Scrivener

This study investigates the microstructure, phase formation, and mechanical properties of LC3-50 based auto-claved aerated blocks. The microstructure and phase formation is studied using SEM-EDS and X-ray diffraction techniques. The fresh and hardened prop ...

ELSEVIER SCI LTD2022

New methods for structure determination and speciation by NMR crystallography

Martins Balodis

NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...

EPFL2022

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022