Concept

Intermolecular force

Related publications (418)

Prediction of Self-Assembled Dewetted Nanostructures for Photonics Applications via a Continuum-Mechanics Framework

François Gallaire, Fabien Sorin, Pier Giuseppe Ledda, Pierre-Luc Eloi Piveteau, Louis Marie Philippe Martin-Monier

When a liquid film lies on a nonwettable substrate, the configuration is unstable, and the film spontaneously ruptures to form droplets. This phenomenon, known as dewetting, commonly leads to undesirable morphological changes. Nevertheless, recent works, c ...

2021

Chitosan Functionalization: Covalent and Non-Covalent Interactions and Their Characterization

Sandrine Gerber, Céline Marie Anne Journot, Laura Camille Louise Nicolle

Chitosan (CS) is a natural biopolymer that has gained great interest in many research fields due to its promising biocompatibility, biodegradability, and favorable mechanical properties. The versatility of this low-cost polymer allows for a variety of chem ...

2021

Multilevel screening of computation-ready, experimental metal-organic frameworks for natural gas purification

Yi Zhang, Berend Smit, Zhi Li

In this study, traditional Monte Carlo simulation and density functional theory-based structural optimization methods were combined to screen computation-ready experimental metal-organic framework (MOF) database for the application of natural gas purificat ...

WILEY2021

Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)(2)] (ptp=2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes

Sergio Vela Llausi

Bi-stable charge-neutral iron(II) spin-crossover (SCO) complexes are a class of switchable molecular materials proposed for molecule-based switching and memory applications. In this study, we report on the SCO behavior of a series of iron(II) complexes com ...

2020

Salt enhances the thermostability of enteroviruses by stabilizing capsid protein interfaces

Tamar Kohn, Matteo Dal Peraro, Simon Meister, Alessio Prunotto

Enteroviruses are common agents of infectious disease that are spread by the fecal-oral route. They are readily inactivated by mild heat, which causes the viral capsid to disintegrate or undergo conformational change. While beneficial for the thermal treat ...

2020

Geometric landscapes for material discovery within energy–structure–function maps

Berend Smit, Seyedmohamad Moosavi, Henglu Xu

Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal–organic frameworks (MOFs). To aid disco ...

2020

Modelling long-range interactions in multiscale simulations of ferromagnetic materials

Doghonay Arjmand

Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic approach handles th ...

SPRINGER2020

Palladium Catalysed Intramolecular Carbo-oxygenation of Propargylic Amines to Access 1,2-Amino Alcohols and alpha-Amino Ketones via in situ Tether Formation

Phillip Gulliver Dominic Greenwood

a-Amino ketones and 1,2-amino alcohols are important structural motifs in organic chemistry, that can be observed in natural products, pharmaceutically and bioactive compounds. For these reasons, they constitute privileged targets for the development of ne ...

EPFL2020

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Michele Ceriotti, David Mark Wilkins, Max David Veit, Yang Yang

The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly-via t ...

AMER INST PHYSICS2020

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Michele Ceriotti, David Mark Wilkins, Max David Veit

2020

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