Publication

Quantum calculations on the acid catalyzed rearrangements of norborn-5-en-2-one, 7-oxanorborn-5-en-2-one and 7-azanorborn-5-en-2-one - The electron-releasing effect of homoconjugated carbonyl group

Publications associées (32)

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow, Thorbjørn Skovhus

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

Phase and microstructure selection in peritectic alloys under high G-V ratio

Stéphane Dobler, Wilfried Kurz

A new model for the case of a superposition of a phase transformation and a microstructure transition from columnar plane front to equiaxed dendritic growth for peritectic alloys is presented. This model is applied to Fe-Ni alloys where a phase transition ...

WALTER DE GRUYTER GMBH2022

Collective behavior and emerging patterns in dense dry aligning active matter

Elena Sesé Sansa

In this thesis, we study systems of active particles interacting via generic torques of different nature. We analyze the phase behavior of these systems, which results from the interplay between self-propulsion, excluded-volume and torques. We tackle the p ...

EPFL2022

Skyrmion Control and Phase Transitions in Cu2OSeO3

Thomas Schönenberger

Magnetic skyrmions are nanometric and non-trivial spin textures with non-zero topological charge. Their robustness against perturbations and the possibility to control them using external stimuli make them ideal candidates for future spintronic application ...

EPFL2022

cell2mol: encoding chemistry to interpret crystallographic data

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Yuri Cho, Rubén Laplaza Solanas

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable molecules ...

NATURE PORTFOLIO2022

Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules

Majed Chergui, Luca Longetti, Thomas Roland Barillot, Camila Bacellar Cases Da Silveira, Rebecca Ann Ingle

We report on the C K-edge x-ray absorption spectra and the resonant (RXES) and non-resonant (NXES) x-ray emission spectra of ethylene, allene and butadiene in the gas phase. The RXES and NXES show clear differences for the different molecules. Overall both ...

IOP Publishing2022

Visualization, Interactive Handling and Simulation of Molecules in Commodity Augmented Reality in Web Browsers Using moleculARweb's Virtual Modeling Kits

Matteo Dal Peraro, Luciano Andres Abriata, Lucien Fabrice Krapp, Fabio Jose Cortes Rodriguez

moleculARweb (https://molecularweb.epfl.ch) began as a website for education and outreach in chemistry and structural biology through augmented reality (AR) content that runs in the web browsers of regular devices like smartphones, tablets, and computers. ...

SWISS CHEMICAL SOC2022

High-Throughput Multiplexed Infrared Spectroscopy of Ion Mobility-Separated Species Using Hadamard Transform

Thomas Rizzo, Ahmed Ben Faleh, Stephan Warnke, Ali H Abikhodr, Vasyl Yatsyna

Coupling vibrational ion spectroscopy with highresolution ion mobility separation offers a promising approach for detailed analysis of biomolecules in the gas phase. Improvements in the ion mobility technology have made it possible to separate isomers with ...

AMER CHEMICAL SOC2022

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

Anne-Clémence Corminboeuf, Kun-Han Lin, Iwona Swiderska, Hélène Wu, Raimon Fabregat I De Aguilar-Amat, Jacob Terence Blaskovits

The reorganization energy (lambda), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how lambda is influenced by con ...

AMER CHEMICAL SOC2021

A quantum magnetic analogue to the critical point of water

Mohamed Zayed, Ludger Weber, Frédéric Mila, Bruce Normand, Henrik Moodysson Rønnow, Julio Antonio Larrea Jiménez, Kazimierz Conder, Ellen Fogh, Christian Rüegg

At the liquid-gas phase transition in water, the density has a discontinuity at atmospheric pressure; however, the line of these first-order transitions defined by increasing the applied pressure terminates at the critical point(1), a concept ubiquitous in ...

2021

Roadmap on dynamics of molecules and clusters in the gas phase

Eduardo Carrascosa Casado

This roadmap article highlights recent advances, challenges and future prospects in studies of the dynamics of molecules and clusters in the gas phase. It comprises nineteen contributions by scientists with leading expertise in complementary experimental a ...

SPRINGER2021

Modeling the Ga/As binary system across temperatures and compositions from first principles

Michele Ceriotti, Giulio Imbalzano

Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is very hard to ach ...

AMER PHYSICAL SOC2021