Strain-relief pattern as guide for the formation of surface-supported bimolecular nanoribbons

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Exploring nonequilibrium hot carriers from plasmonic metal nanostructures is a dynamic field in optoelectronics, with applications including photochemical reactions for solar fuel generation. The hot carrier injection mechanism and the reaction rate are hi ...

Heterogeneous ice nucleation is a ubiquitous process in the natural and built environment. Deposition ice nucleation, i.e. heterogeneous ice nucleation that - according to the traditional view - occurs in a subsaturated water vapor environment and in the a ...

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

Knudsen flow experiments and its interpretation in terms of adsorption/desorption kinetics as well as quantitative uptake on substrates of interest is presented together with the description of critical design parameters of the Knudsen Flow Reactor (KFR). ...

State-to-state molecule/surface scattering experiments prepare the incident molecules in a specific quantum state and measure the quantum state distribution of the scattered molecules. The comparison of state resolved experiments with theory can serve as s ...

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

Reflection–absorption infrared spectroscopy (RAIRS) is widely used to identify molecular adsorbates on metals during surface chemical reactions, but the interpretation of RAIRS data can be difficult with experiment alone. Here, we reveal from first-princip ...

The present article describes the preliminary validation study of simulated in-core and reflector n eutron spectra in preparation of oncoming experimental programs in the zero-power reactor CROCUS at EPFL. For this purpose, a set of activation foils were i ...

Renewable energy supply and energy storage in a closed materials cycle are the urgent global challenges of the 21st century. Carbon dioxide (CO2) hydrogenation over catalysts is a method to produce synthetic fuels from renewable energy in a CO2 neutral cyc ...

A major goal in the design of synthetic molecular machines is the creation of pumps that can use the input of energy to transport material from a reservoir at low chemical potential to a different reservoir at higher chemical potential, thereby forming and ...

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 ...

H-ZSM-5 zeolite has been shown to be an active catalyst for the synthesis of polyoxymethylene dimethyl ethers (OME). However, we demonstrated – by passivation of the zeolite's external surface – that the reaction rate is limited due to severe internal diff ...

Interfaces are ubiquitous in Nature. Among them, soft interfaces are essential constituents of biological tissues. Indeed, many electrochemical reactions and phenomena take place at these interfaces. In this respect, ITIES are an interesting model to study ...

Diffusion controlled chemical reactions are usually observed in three dimensionalmedia. In contrast, planar bimolecular reactions taking place between reagents adsorbed at a soft interface are two-dimensional and therefore cannot be studied within the same ...

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 ...

For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be ...

The robust computational design of functional proteins has the potential to deeply impact translational research and broaden our understanding of the determinants of protein function and stability. The low success rates of computational design protocols an ...

The structure of a biological system defines its function. Therefore, nature has developed sophisticated systems that catalyze chemical reactions that are vital for life on earth. For instance, the photosynthesis is a biological process that is partially r ...

CO2 hydrogenation over catalysts is a potentially exciting method to produce fuels while closing the CO2 cycle and mitigating global warming. The mechanism of this process has been controversial due to the difficulty in clearly identifying the species pres ...

Chemical reactions at the gas–surface interface are ubiquitous in the chemical industry as well as in nature. Investigating these processes at a microscopic, quantum state–resolved level helps develop a predictive understanding of this important class of r ...

Strain-relief pattern as guide for the formation of surface-supported bimolecular nanoribbons

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Distinguishing Inner and Outer-Sphere Hot Electron Transfer in Au/p-GaN Photocathodes

The molecular scale mechanism of deposition ice nucleation on silver iodide

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Flowing Gas Experiments Reveal Mechanistic Details of Interfacial Reactions on a Molecular Level at Knudsen Flow Conditions

State-to-state surface scattering of methane studied by bolometric infrared laser tagging detection

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Infrared Activities of Adsorbed Species on Metal Surfaces: The Puzzle of Adsorbed Methyl (CH3)

In-core dosimetry for the validation of neutron spectra in the CROCUS reactor

Mechanisms of the Heterogeneously Catalyzed Reaction of CO2 Hydrogenation on Transition Metal Surfaces

Non-equilibrium kinetics and trajectory thermodynamics of synthetic molecular pumps

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

Prominent role of mesopore surface area and external acid sites for the synthesis of polyoxymethylene dimethyl ethers (OME) on a hierarchical H-ZSM-5 zeolite

Bimolecular charge transfer reactions at and through the liquid-liquid interface

Two dimensional diffusion-controlled triplet–triplet annihilation kinetics

Unexpected Indirect Dynamics in Base-Induced Elimination

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

Rosetta FunFolDes - A general framework for the computational design of functional proteins

Design of Surface-Supported Bio-inspired Networks for CO2 and O2 Activation at Room Temperature

In situ Control of the Adsorption Species in CO2 Hydrogenation: Determination of Intermediates and Byproducts

Quantum State–Resolved Studies of Chemisorption Reactions