Transition state theory

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Related publications (29)

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

Matthew Wodrich, Anne-Clémence Corminboeuf, Boodsarin Sawatlon

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

CHD3 Dissociation on the Kinked Pt(210) Surface: A Comparison of Experiment and Theory

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick

To be able to simulate activated heterogeneously catalyzed reactions on the edge and corner sites of nanoparticles, a method for calculating accurate activation barriers for the reactions is required. We have recently demonstrated that a semiempirical spec ...

2019

Design and characterization of variable stiffness structural joints

Gennaro Senatore

This paper presents design and characterization of a new type of structural joint which can vary its stiffness through actuation. Stiffness variation is employed to control the dynamic response of frame structures equipped with such joints. The joint is ma ...

2019

Investigation of the heterogeneously catalysed gas phase CO2 hydrogenation reaction: Development of analysis methods and reaction analysis on pristine metal catalysts

Robin Tobias Andreas Mutschler

The aim of this thesis is to contribute to the development of analysis methods that enable an improved investigation of the CO2 hydrogenation reaction such as quantitative mass spectrometry and infrared thermography. Furthermore, the contribution is in the ...

EPFL2019

Dynamic wetting in pressure-infiltration of ceramic particle preforms by molten metal

Gionata Schneider

This thesis investigates the interaction between mechanically induced flow of a liquid metal into a porous solid, and kinetic effects at the triple line. The approach is experimental and focuses on metal-ceramic systems for which the literature gives value ...

EPFL2019

Unexpected Indirect Dynamics in Base-Induced Elimination

Eduardo Carrascosa Casado

Base-induced elimination (E2) and bimolecular nucleophilic substitution (S(N)2) are two of the most versatile reactions that are important in preparative organic chemistry. These stereospecific reactions are often found in direct competition with each othe ...

AMER CHEMICAL SOC2019

Solar cooking potential in Switzerland: Nodal modelling and optimization

Andreas Schueler, Josef Andreas Schuler, Dasaraden Mauree, Olivia Valérie Charlotte Bouvard, Luc Burnier, Jérémy Jacques Antonin Fleury, Timothée Chatelain, Samson Taylor

Solar cooking is one possible solution to reduce the domination of fossil fuel in the domestic sector and to benefit from renewable energy. This study assesses the solar cooking potential in Switzerland. A nodal model, based on energy balance equations of ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Particle-Based Simulation Reveals Macromolecular Crowding Effects on the Michaelis-Menten Mechanism

Vassily Hatzimanikatis, Daniel Robert Weilandt

Many computational models for analyzing and predicting cell physiology rely on in vitro data collected in dilute and controlled buffer solutions. However, this can mislead models because up to 40% of the intracellular volume-depending on the organism, the ...

2019

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

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