Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

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.

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

The Schottky monitors of the Large Hadron Collider (LHC) can be used for non-invasive beam diagnostics to estimate various bunch characteristics, such as tune, chromaticity, bunch profile or synchrotron frequency distribution. However, collective effects, ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

Single-layer graphene, hosting a high density of functionalized molecular-sieving atom-thick pores, is considered to be an excellent material for gas separation membranes. These functionalized atom-thick pores enable the shortest transport pathway across t ...

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

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 ...

Surface dielectric barrier discharge performance deteriorates in humid air, with permanent and/or reversible degradation of its components. Plasma operation in a humid environment is unavoidable when humid air or water-containing materials are treated. Exp ...

Multi-spectral imaging of helium atomic emission (HeMSI) has been used to create 2D poloidal maps of T-e and ne in TCV's divertor. To achieve these measurements, TCV's MANTIS multispectral cameras (Perek et al 2019 Rev. Sci. Instrum. 90 123514) simultaneou ...

Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(H2O)( ...

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Chat with Graph Search

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Impact of beam-coupling impedance on the Schottky spectrum of bunched beam

Orbital-Resolved DFT plus U for Molecules and Solids

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Functionalized Å-scale Pores in Graphene for Carbon Capture

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Surface DBD degradation in humid air, and a hybrid surface-volume DBD for robust plasma operation at high humidity

Validation of 2D T e and n e measurements made with Helium imaging spectroscopy in the volume of the TCV divertor

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

A recipe for cracking the quantum scaling limit with machine learned electron densities

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals