Publications related to Molecularity

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Amer Chemical Soc2024

Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F- + CH3CH2Cl reaction

Eduardo Carrascosa Casado

Chemical reaction dynamics are studied to monitor and understand the concerted motion of several atoms while they rearrange from reactants to products. When the number of atoms involved increases, the number of pathways, transition states and product chann ...

NATURE PORTFOLIO2021

Highly Efficient Activation of HCl Dissociation on Au(111) via Rotational Preexcitation

Rainer Beck

The probability for dissociation of molecules on metal surfaces, which often controls the rate of industrially important catalytic processes, can depend strongly on how energy is partitioned in the incident molecule. There are many example systems where th ...

2021

Oxygen evolution reaction catalyzed by first-row transition metal oxides: stability and mechanism

Aliki Moysiadou

Water splitting offers the opportunity for storing solar energy and, thus, producing carbon-neutral and renewable solar fuels. The process, known as artificial photosynthesis, is limited by the electrocatalytic conversion of water into molecular oxygen. El ...

EPFL2020

Impact of alloy disorder on Auger recombination in single InGaN/GaN core-shell microrods

Benoît Marie Joseph Deveaud, Gwénolé Jean Jacopin, Wei Liu, Georg Rossbach, Christian Mounir

We study the influence of local inhomogeneities on carrier recombination dynamics in single InGaN/GaN core-shell microrods (MRs) by means of time-resolved microphotoluminescence (TRPL) at 10 K. At low carrier density (similar to 10(11) cm(-2)), the carrier ...

2019

Control Theory Concepts for Modeling Uncertainty in Enzyme Kinetics of Biochemical Networks

Vassily Hatzimanikatis, Ljubisa Miskovic, Georgios Savoglidis, Milenko Tokic

Analysis of the dynamic and steady-state properties of biochemical networks hinges on information about the parameters of enzyme kinetics. The lack of experimental data characterizing enzyme activities and kinetics along with the associated uncertainties i ...

2019

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

Catalytic synthesis of polyoxymethylene dimethyl ethers (OME): A review

Oliver Kröcher, Alimohammad Bahmanpour, Christophe Jean Baranowski

Polyoxymethylene dimethyl ethers (OME) containing 3-5 CH2O units (OME3-5) are appealing oxygenated fuels, which can be used in diesel engines with only slight fuel system modifications. Their combustion leads to reduced hazardous exhaust gas emissions comp ...

Elsevier2017

Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

Aurélien Kevin Fabrice Patoz

Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...

EPFL2017

Nitrate formation during ozonation as a surrogate parameter for abatement of micropollutants and the N-nitrosodimethylamine (NDMA) formation potential

Urs von Gunten, Florian Frédéric Vincent Breider, Jun Ma, Yang Song

In this study, nitrate formation from ammonium and/or dissolved organic nitrogen (DON) was investigated as a novel surrogate parameter to evaluate the abatement of micropollutants during ozonation of synthetic waters containing natural organic matter (NOM) ...

Elsevier2017

Effects of High Angular Momentum on the Unimolecular Dissociation of CD2CD2OH: Theory and Comparisons with Experiment

Michele Ceriotti

This paper explores the dynamics of a highly rotationally and vibrationally excited radical, CD2CD2OH. The radical is produced from the 193 nm photodissociation of 2-bromoethanol-d(4), so it is imparted with high angular momentum and high vibrational energ ...

American Chemical Society2013

Quantum state-resolved gas/surface reaction dynamics probed by reflection absorption infrared spectroscopy

Rainer Beck, Régis Bisson, Li Chen, Hirokazu Ueta

We report the design and characterization of a new molecular-beam/surface-science apparatus for quantum state-resolved studies of gas/surface reaction dynamics combining optical state-specific reactant preparation in a molecular beam by rapid adiabatic pas ...

American Institute of Physics2013

Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme

Matthew Wodrich, Anne-Clémence Corminboeuf

Detailed knowledge of hydrocarbon radical thermochemistry is critical for understanding diverse chemical phenomena, ranging from combustion processes to organic reaction mechanisms. Unfortunately, experimental thermochemical data for many radical species t ...

2012

Vibrationally Bond-Selective Chemisorption of Methane Isotopologues on Pt(111) Studied by Reflection Absorption Infrared Spectroscopy

Li Chen

In this thesis, I describe the design and first applications of a new molecular-beam/surface-science ultra-high vacuum apparatus. The new machine combines rovibrational state-selective infrared pumping of gas-phase reactants with reflection absorption infr ...

EPFL2012

Molecular Networks Based on Dative Boron-Nitrogen Bonds

Rosario Scopelliti, Kay Severin, Erin Sheepwash, Antonia Neels, Olha Sereda, Vincent Krampl

The BN connection: Crystalline and soft molecular networks can be constructed using dative BN bonds (see picture). The networks are obtained in a one-step, three-component reaction involving a triboronic acid, a catechol, and a bipyridyl linker. ...

Wiley-VCH Verlag GmbH2011

Reactivity of a rhenium hydroxo-carbonyl complex toward carbon disulfide: insights from theory

Pablo Campomanes Ramos

The reaction mechanism on the formation of the hydrosulfido complex [Re(SH)(CO)(3)(bipy)] via the reaction of [Re(OH)(CO)(3)(bipy)] with carbon disulfide was theoretically investigated at the B3LYP/6-31+G(d, p) (LANL2DZ+f for Re) level of theory taking int ...

2010

Nitrous Oxide Abatement over Fe-Zeolite : Mechanistic Study of Decomposition and Reactor Development

Bryan Bromley

The use of zeolites for catalytic reactions is a field in continuous development. Since it was demonstrated that metal-zeolites are efficient catalysts for NOx abatement, decomposition of nitrous oxide (N2O) over Fe-containing zeolites has attracted great ...

EPFL2010

Sandwich mixer–reactor: influence of the diffusion coefficient and flow rate ratios

Hubert Girault, Mélanie Abonnenc

A sandwich mixer consists of mixing two solutions in a channel, one central laminar flow being sandwiched between two outer flow solutions. The present numerical study considers the convection– diffusion of two reacting species A and B, provided respective ...

2009

Nitrous Oxide Decomposition on the Binuclear $\left$ Center in Fe-ZSM-5 Zeolite

Lioubov Kiwi

The reaction mechanism for nitrous oxide (

{N}_{2}O

) direct decomposition into molecular nitrogen and oxygen was studied on binuclear iron sites in Fe-ZSM-5 zeolite using the density functional theory (DFT). Starting from the hydroxylated bi-iron complex ...

2008

Automatic detection of reaction start/endpoints in chemical and biotechnological reaction systems

Michael Amrhein, Simon Crelier

A classification methodology for the automatic detection of start- and endpoints of chemical and biotechnological reaction systems from spectral reaction data is proposed. In the calibration phase, several batch experiments must be conducted covering the e ...

2007