Concept

Transition state

Related publications (156)

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

In homogeneous catalysis, the turnover frequency (TOF) and turnover number (TON) are the most commonly used quantities that experimentally describe catalytic activity. Computational studies, on the other hand, generally yield the ubiquitous free energy pro ...

AMER CHEMICAL SOC2019

Bond-selective and surface-site-specific dissociation of methane on platinum

Ana Gutiérrez González

I present a molecular beam study of methane dissociation on differ-ent surface sites of several platinum single crystal surfaces (Pt(111), Pt(211), Pt(210), Pt(110)-(2x1)). The experiments were performed in a molecular beam/surface-science apparatus that c ...

EPFL2019

Unsupervised landmark analysis for jump detection in molecular dynamics simulations

Nicola Marzari, Boris Kozinsky, Leonid Kahle, Albert Daniel Musaelian

Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for r ...

AMER PHYSICAL SOC2019

ULTRASTABLE LASER SYSTEM FOR SPECTROSCOPY OF THE 1.14 mu m INNER-SHELL CLOCK TRANSITION IN Tm AND ITS ABSOLUTE FREQUENCY MEASUREMENT

Sergey Fedorov

We characterize a 1.14 mu m ultrastable semiconductor laser system for precision spectroscopy of Tm inner-shell clock transition using a frequency comb. We stabilize both the repetition and the carrier-envelope offset frequencies of a commercial Ti : sapph ...

SPRINGER2019

Incident Angle Dependence of CHD3 Dissociation on the Stepped Pt(211) Surface

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick

The dissociation of methane on transition metal surfaces is not only of fundamental interest but also of industrial importance as it represents a rate-controlling step in the steam-reforming reaction used commercially to produce hydrogen. Recently, a speci ...

2018

Synthetic spectra of BeH, BeD and BeT for emission modeling in JET plasmas

Olivier Sauter, Ambrogio Fasoli, Basil Duval, Stefano Coda, Jonathan Graves, Yves Martin, Duccio Testa, Patrick Blanchard, Alessandro Pau, Cristian Sommariva, Henri Weisen, Richard Pitts, Yann Camenen, Jan Horacek, Javier García Hernández, Marco Wischmeier, Nicola Vianello, Mikhail Maslov, Federico Nespoli, Yao Zhou, David Pfefferlé, Davide Galassi, Antonio José Pereira de Figueiredo, Jonathan Marc Philippe Faustin, Liang Yao, Dalziel Joseph Wilson, Hamish William Patten, Samuel Lanthaler, Bernhard Sieglin, Otto Asunta

A theoretical model for isotopologues of beryllium monohydride, BeH, BeD and BeT, A (2)Pi to X (2)Sigma(+) visible and X (2)Sigma(+) to X (2)Sigma(+) infrared rovibronic spectra is presented. The MARVEL procedure is used to compute empirical rovibronic ene ...

2018

Fast real time and quantitative gas analysis method for the investigation of the CO2 reduction reaction mechanism

Andreas Züttel, Emanuele Moioli, Wen Luo, Robin Tobias Andreas Mutschler

We present a new fast real time and quantitative gas analysis method by means of mass spectrometry (MS), which has approximately an order of magnitude faster sampling rate in comparison with a traditional gas chromatography. The method is presented and dis ...

AMER INST PHYSICS2018

High-resolution tungsten spectroscopy relevant to the diagnostic of high-temperature tokamak plasmas

Olivier Sauter, Ambrogio Fasoli, Basil Duval, Stefano Coda, Jonathan Graves, Yves Martin, Duccio Testa, Patrick Blanchard, Alessandro Pau, Cristian Sommariva, Henri Weisen, Richard Pitts, Yann Camenen, Jan Horacek, Javier García Hernández, Nicola Vianello, Mikhail Maslov, Federico Nespoli, Yao Zhou, David Pfefferlé, Davide Galassi, Antonio José Pereira de Figueiredo, Jonathan Marc Philippe Faustin, Liang Yao, Dalziel Joseph Wilson, Hamish William Patten, Samuel Lanthaler, Yang Zou, Yong Yang, Bernhard Sieglin, Otto Asunta

The x-ray transitions in Cu- and Ni-like tungsten ions in the 5.19-5.26 angstrom wavelength range that are relevant as a high-temperature tokamak diagnostic, in particular for JET in the ITER-like wall configuration, have been studied. Tungsten spectra wer ...

2018

A predictive pan-European economic and production dispatch model for the energy transition in the electricity sector

Philippe René Joseph Jacquod

The energy transition is well underway in most European countries. It has a growing impact on electric power systems as it dramatically modifies the way electricity is produced. To ensure a safe and smooth transition towards a panEuropean electricity produ ...

Ieee2017

Professional cyclic high mobility: modelling state transitions

Michel Bierlaire, Vincent Kaufmann, Emmanuel Pierre Jean Ravalet, Alexis Gumy, Matthieu Marie Cochon de Lapparent

This paper aims to investigate the combination of exogenous and dynamic endogenous variables in professional high mobility patterns. It is based on a panel dataset of the Job Mobilities and Family Lives in Europe research project conducted between 2007 and ...

2017

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.