Search for the largest two-dimensional aggregates of boron: An ab initio study

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Publications associées (32)

Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations br

Christophe Ballif, Stefaan De Wolf, Jakub Holovsky

In this work, we use periodic density functional theory(periodic DFT) to rigorously assign vibrational spectra measured on nanorough wet-processed hydrogenated Si(111) surfaces. We compare Si(111)-(1x1) surfaces etched by dilute HF and NH4F, featuring two ...

AMER CHEMICAL SOC2022

Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy

Luc Patiny, Berend Smit, Kevin Maik Jablonka

Infrared spectroscopy (IR) is a staple structural elucidation and characterization technique because of its ability to identify functional groups and its ease of use. Interestingly, it allows the capture of electronic effects via their influence on the bon ...

AMER CHEMICAL SOC2022

Binding affinity of p-PD-based schiff-bases towards human serum albumin; in-vitro and in-silico assessment

Kurt Schenk

The Schiff-bases [N,N'-Bis(2-hydroxybenzylidene)-benzene-1,4-diamine (L-1), N,N'-Bis(5-bromo-2-hydroxybenzylidene)-benzene-1,4-diamine (L-2), N,N'-Bis(2-hydroxy-3-methoxy-benzylidene)-benzene-1,4-diamine (L-3), and N,N'-Bis(2-hydroxynaphthylidene)-benzene- ...

ELSEVIER2022

Characterization and prediction of peptide structures on inorganic surfaces

Dmitrii Maksimov

Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...

EPFL2022

Acid-base-induced fac → mer isomerization of luminescent iridium(iii) complexes

Kay Severin, Albert Ruggi, Farzaneh Fadaei Tirani, Carolina Luciana Plaice, Anastasia Gitlina

Luminescent Ir(C^N)3 complexes (C^N = cyclometalated arylpyridine ligand) exist in the form of two stable isomers with distinct photophysical and electrochemical properties: fac and mer. Herein, we show that fac-Ir(C^N)3 complexes can be converted into the ...

2022

Methylidyne Adsorption on Pt(211) Probed by Reflection Absorption Infrared Spectroscopy (RAIRS)

Rainer Beck, Ana Gutiérrez González, Harmina Vejayan

Methylidyne, CH(ads), adsorbed on a Pt(211) surface and its interaction with chemisorbed hydrogen atoms was studied by reflection absorption infrared spectroscopy (RAIRS). Methylidyne was formed on Pt(211) by methane dissociation from a molecular beam foll ...

2022

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

Bo-Jung Chen

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 ...

EPFL2022

Real space and reciprocal space investigations of the spin dynamics in skyrmion-hosting materials

Le Yu

Magnetic skyrmions are whirl-like spin configurations with particle-like properties protected by non-trivial topology. Due to their unique spin structures and dynamical properties, they have attracted tremendous interests over the past decade, from fundame ...

EPFL2022

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky, Michele Kotiuga

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

Synthesis and properties of heterostructures in nanowires and 2-D materials

Akshay Balgarkashi

Modern solid-state devices were made possible by the discovery of semiconductor heterostructures. Heterostructures offer the ability to fabricate low-dimensional nanostructures such as quantum dots which can restrain carriers in all three-directions. Quant ...

EPFL2022

Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface

Philip Robin Loche

Although conceptually simple, the air-water interface displays rich behavior and is subject to intense experimental and theoretical investigations. Different definitions of the electrostatic surface potential as well as different calculation methods, each ...

AIP Publishing2022

Combining multi-stage ion mobility spectrometry with cryogenic infrared spectroscopy for glycan analysis

Priyanka Bansal

Structural analysis of biomolecules is essential to understanding biological processes. Among the various classes of biomolecules, glycans have gained significant attention recently due to their ubiquitous roles in biological systems. However, study of gly ...

EPFL2022

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