Publications associées à Moteur moléculaire

Cold and Controlled Molecular Beams: Production and Applications

The field of cold molecules has become an important source of new insight in fundamental chemistry and molecular physics. High-resolution spectroscopy benefits from translationally and internally cold molecules by increased interaction times and reduced sp ...

Annual Reviews2015

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

Hard sphere-like glass transition in eye lens alpha-crystallin solutions

Nicolas Dorsaz, Giuseppe Foffi

We study the equilibrium liquid structure and dynamics of dilute and concentrated bovine eye lens alpha-crystallin solutions, using small-angle X-ray scattering, static and dynamic light scattering, viscometry, molecular dynamics simulations, and mode-coup ...

Natl Acad Sciences2014

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecula ...

Wiley-Blackwell2013

Molecular dynamics study of strengthening by nanometric void and Cr alloying in Fe

Robin Schäublin, Seyed Masood Hafez Haghighat

Ferritic steels are the main candidates for the structural components of future fusion reactors. Because of the complexity of their structure, most of the simulation works are focused on the base phase of these materials such as alpha-Fe or Fe-Cr alloy. In ...

Elsevier2013

Molecular dynamics study of strengthening by nanometric void and Cr alloying in Fe

Seyed Masood Hafez Haghighat

Elsevier Science Bv2013

Free-energy landscape of protein oligomerization from atomistic simulations

Alessandro Barducci, Michele Parrinello

In the realm of protein-protein interactions, the assembly process of homooligomers plays a fundamental role because the majority of proteins fall into this category. A comprehensive understanding of this multistep process requires the characterization of ...

National Academy of Sciences2013

Hydrophobicity with atomic resolution: Steady-state and ultrafast X-ray absorption and molecular dynamics studies

Majed Chergui, Ivano Tavernelli, Thomas James Penfold

Static and time-resolved X-ray absorption spectroscopy (XAS) is used to probe the solvent shell structure around iodide and iodine. In particular, we characterize the changes ob served upon electron abstraction of aqueous iodide, which reflects the transit ...

De Gruyter2013

Multidisciplinary approach for evaluation of the complete removal of chloroethenes in contaminated aquifer

Christof Holliger, Pierre Rossi, Sonia Estelle Tarnawski, Martina Praveckova

Chlorinated ethenes (CEs) pose a long-lasting risk for humans and the environment. Nowadays, they are the major groundwater contaminant worldwide and are of particular concern since they form a dense non-aqueous phase liquid (DNAPL). Reductive dehalogenati ...

2013

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Moteur moléculaire

Cold and Controlled Molecular Beams: Production and Applications

Nonadiabatic Molecular Dynamics Based on Trajectories

High-Resolution Tracking of Single-Molecule Diffusion in Membranes by Confocalized and Spatially Differentiated Fluorescence Photon Stream Recording

Hard sphere-like glass transition in eye lens alpha-crystallin solutions

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

Molecular dynamics study of strengthening by nanometric void and Cr alloying in Fe

Molecular dynamics study of strengthening by nanometric void and Cr alloying in Fe

Free-energy landscape of protein oligomerization from atomistic simulations

Hydrophobicity with atomic resolution: Steady-state and ultrafast X-ray absorption and molecular dynamics studies

Multidisciplinary approach for evaluation of the complete removal of chloroethenes in contaminated aquifer

Graph Chatbot

Chattez avec Graph Search

Molecular dynamics study of strengthening by nanometric void and Cr alloying in Fe

Nonadiabatic Molecular Dynamics Based on Trajectories

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

Free-energy landscape of protein oligomerization from atomistic simulations

Multidisciplinary approach for evaluation of the complete removal of chloroethenes in contaminated aquifer

Hydrophobicity with atomic resolution: Steady-state and ultrafast X-ray absorption and molecular dynamics studies

Molecular dynamics study of strengthening by nanometric void and Cr alloying in Fe

Cold and Controlled Molecular Beams: Production and Applications

High-Resolution Tracking of Single-Molecule Diffusion in Membranes by Confocalized and Spatially Differentiated Fluorescence Photon Stream Recording

Hard sphere-like glass transition in eye lens alpha-crystallin solutions