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Publications associées (30)

Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties

Ursula Röthlisberger, Anatole von Lilienfeld, Nicholas John Browning

The training of molecular models of quantum mechanical properties based on statistical machine learning requires large data sets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is o ...

2017

A systematic approach for thermal stability predictions of chemicals and their risk assessment: Pattern recognition and compounds classification based on thermal decomposition curves

Thierry Meyer, Nadia Baati, Annik Nanchen, Laetitia Mage

In the context of process and product design, predictive models are increasingly employed. Decomposition properties of chemicals may be experimentally determined through calorimetric measurements, and a few molecular structure-based models- which correlate ...

Institution of Chemical Engineers2017

Geometric formulas for system codes including the effect of negative triangularity

Olivier Sauter

Formulas for the volume, poloidal and toroidal surfaces, poloidal length, plasma current, and hence average poloidal field, are determined using global parameters of tokamak plasmas. Previous formulas did not include systematically the effect of triangular ...

Elsevier2016

Pushing amplitude equations far from threshold: application to the supercritical Hopf bifurcation in the cylinder wake

François Gallaire, Edouard Boujo, Philippe Meliga, Cristobal Manuel Arratia Martinez, Vladislav Mantic Lugo

The purpose of this review article is to push amplitude equations as far as possible from threshold. We focus on the Stuart-Landau amplitude equation describing the supercritical Hopf bifurcation of the flow in the wake of a cylinder for critical Reynolds ...

Iop Publishing Ltd2016

Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension

Anne-Clémence Corminboeuf, Pascal Miéville, Riccardo Petraglia, Emilie Baudat, Giuseppe Sforazzini, Adrien Georges Nicolai, Adam Antoni Sobczuk, Luca Cervini

Here we present a molecular architecture that can reversibly change the geometric conformation of its π-system backbone via irradiation with two different wavelengths. The proposed ‘molecular actuator’ consists of a photoswitchable azobenzene orthogonally ...

2016

Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid-Solid Friction through Hydrogen Bonding

Gabriele Tocci

Defects are inevitably present in nanofluidic systems, yet the role they play in nanofluidic transport remains poorly understood. Here, we report ab initio molecular dynamics (AIMD) simulations of the friction of liquid water on defective graphene and boro ...

Amer Chemical Soc2016

Efficiency of SPIONs functionalized with polyethylene glycol bis (amine) for heavy metal removal

Heinrich Hofmann, Yongyuth Wanna

Hybrid magnetic nanoparticles based on poly(methylmethacrylate) (PMMA) and super-paramagnetic iron oxide nanopaticles (SPIONs) with selective surface modification has been developed for heavy metal removal by applying external magnetic fields. The nanopart ...

Elsevier2016

(eta(6)-Arene) ruthenium complexes with P-coordinated phosphinoferrocene amides bearing extended polar substituents at the amide nitrogen: Synthesis, characterization and cytotoxicity

Paul Joseph Dyson, Tina Riedel

Heterobimetallic Ru-Fe complexes of the general formula [(eta(6)-p-cymene) RuCl2(Ph(2)PfcCONHCH(2)CH(2-)COY-kappa P)], where Y = Me, NH2, NHEt, NHPh, and NMe2, and fc = ferrocene-1,1'-diyl, were synthesized from p-cymene ruthenium dichloride dimer and phos ...

Elsevier Science Sa2016

Improving the efficiency of branch-and-bound complete-search NMR assignment using the symmetry of molecules and spectra

Luc Patiny, Julien Wist, Andrés Mauricio Castillo Robles

Nuclear magnetic resonance (NMR) assignment of small molecules is presented as a typical example of a combinatorial optimization problem in chemical physics. Three strategies that help improve the efficiency of solution search by the branch and bound metho ...

Amer Inst Physics2015

Molecular Hydrogen Messengers Can Lead to Structural Infidelity: A Cautionary Tale of Protonated Glycine

Thomas Rizzo, Antoine Louis Claude Masson, Evan Rowland Williams

The effects of tagging protonated glycine with either He or with between 1 and 14 H2 molecules on the infrared photodissociation (IRPD) spectra and the ion structure was investigated. Differences in the IR spectra with either a single He atom or H2 molecul ...

American Institute of Physics2015

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