Publications associées à Molecular propeller

The fundamental relation between electrohelicity and molecular optical activity

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

Electrohelicity arises in molecules such as allene and spiropentadiene when their symmetry is reduced and helical frontier molecular orbitals (MOs) appear. Such molecules are optically active and electrohelicity has been suggested as a possible design prin ...

ROYAL SOC CHEMISTRY2023

Dissecting the photoacidity of spiropyran/merocyanine molecular switches in water

Cesare Berton

Photochemistry is a discipline that studies the interaction between light and matter with the scope to induce chemical transformations. The first conjugation between light and chemistry can be dated back to the lifespan of Giacomo Luigi Ciamician, who is c ...

EPFL2023

Exploring the interplay of molecular pattern and valency for selective interactions at the bio-interface

Kaltrina Paloja

Cell-cell communication is fundamental for immune balance. Multivalent interactions of surface receptors at immune interfaces drive specific communication, with stimulatory and inhibitory signals guiding the immune outcome. Notably, the valency, affinity, ...

EPFL2023

Dual-function artificial molecular motors performing rotation and photoluminescence

Lukas Pfeifer

Molecular machines have caused one of the greatest paradigm shifts in chemistry, and by powering artificial mechanical molecular systems and enabling autonomous motion, they are expected to be at the heart of exciting new technologies. One of the biggest c ...

AMER ASSOC ADVANCEMENT SCIENCE2022

Coarse-grained entropy production with multiple reservoirs: Unraveling the role of time scales and detailed balance in biology-inspired systems

Daniel Maria Busiello, Amos Maritan, Deepak Gupta

A general framework to describe a vast majority of biology-inspired systems is to model them as stochastic processes in which multiple couplings are in play at the same time. Molecular motors, chemical reaction networks, catalytic enzymes, and particles ex ...

2020

Exploiting the chirality of intermetallic PdGa

Samuel Thomas Stolz

The intermetallic compound PdGa has recently attracted considerable interest for combining high catalytic activity with high reaction selectivity in symmetric heterogeneous catalysis, in particular semi-hydrogenation of acetylene and methanol steam reformi ...

EPFL2020

Non-equilibrium kinetics and trajectory thermodynamics of synthetic molecular pumps

Cristian Pezzato

A major goal in the design of synthetic molecular machines is the creation of pumps that can use the input of energy to transport material from a reservoir at low chemical potential to a different reservoir at higher chemical potential, thereby forming and ...

ROYAL SOC CHEMISTRY2020

Spectro-electrochemical toolbox for monitoring and controlling quinone-mediated redox-driven molecular gripping

Jovana Milic, Thomas Schneeberger

The control of molecular systems by electrical charge or light is a prerequisite for their application in nanoelectronics. Such potential has been uniquely exploited in quinone-based resorcin[4]arene cavitands that can act as molecular grippers, reversibly ...

2019

The Quest for Molecular Grippers: Photo-Electric Control of Molecular Gripping Machinery

Jovana Milic

The quest for nanoscale molecular machines has inspired the search for their close relatives, molecular grippers. This path was paved by the development of resorcin[4]arene cavitands and their quinone-based redox-active congeners. In this Concept article, ...

2019

Phonon Lifetimes Throughout the Brillouin Zone at Elevated Temperatures from Experiment and ab initio

Albert Johann Glensk

We obtain phonon lifetimes in aluminium by inelastic neutron scattering experiments, by ab initio molecular dynamics, and by perturbation theory. At elevated temperatures significant discrepancies are found between experiment and perturbation theory, which ...

2019

The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water Interface

Sylvie Roke, Halil Ibrahim Okur, Evangelia Zdrali

Many biological systems are composed of nanoscale structures having hydrophobic and hydrophilic groups adjacent to one another and in contact with aqueous electrolyte solution. The interaction of ions with such structures is of fundamental importance. Alth ...

AMER CHEMICAL SOC2019

DNA-segment-capture model for loop extrusion by structural maintenance of chromosome (SMC) protein complexes

Paolo De Los Rios, Alessandro Barducci

Cells possess remarkable control of the folding and entanglement topology of long and flexible chromosomal DNA molecules. It is thought that structural maintenance of chromosome (SMC) protein complexes play a crucial role in this, by organizing long DNAs i ...

2019

Extending the Scope of the Density Overlap Region Indicator

Laurent Alexis Clément Vannay

In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...

EPFL2018

A multiscale study of the role of dynamin in the regulation of glucose uptake

Johan Auwerx, Martinus Gijs, Kristina Schoonjans, Laurent Mouchiroud, Raphaël Etienne Jean Trouillon, Keir Joe Menzies, Maria Cristina Letizia

Glucose uptake in muscle cells in response to insulin is a fundamental mechanism for metabolism. The inability of cells to mobilize the specific glucose transporter GLUT4 is believed to be at least partially accountable for diseases, like diabetes, where c ...

Royal Soc Chemistry2017

Nonadiabatic Molecular Dynamics Based on Trajectories

Ivano Tavernelli, Basile Curchod, Marine Eva Fedora Bouduban

Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on ...

MDPI AG2014