Publications associées à Structure and stability of the Si(331)-(12x1) surface reconstruction investigated with first-principles density functional theory

Machine-learning the electronic density of states: electronic properties without quantum mechanics

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

Gabriel Aeppli, Vladimir N. Strocov

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied ...

WILEY2022

Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors

Pierre Vogel, Olivier Michielin, Florence Pojer, Somi Reddy Majjigapu, George Coukos

The heme enzyme indoleamine 2,3-dioxygenase 1 (IDO1) plays an essential role in immunity, neuronal function, and aging through catalysis of the rate-limiting step in the kynurenine pathway of tryptophan metabolism. Many IDO1 inhibitors with different chemo ...

AMER CHEMICAL SOC2021

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Harald Brune, Stefano Rusponi, Marina Pivetta, Fabio Donati, Aparajita Singha

Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

AMER CHEMICAL SOC2021

An Experimental Setup for Heterogeneous Catalysis on Atomically Defined Metal Nanostructures

Jean-Guillaume De Groot

The main objective of this PhD thesis is to link the atomic scale structure to the catalytic properties of self-assembled nanostructures. The growth and characterization of these nanostructures was carried out in an ultra-high vacuum (UHV) chamber initiall ...

EPFL2021

Deterministic and Statistical Approaches to Quantum Chemistry

Alberto Fabrizio

The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...

EPFL2020

Origin of Ferroelectric Phase in Undoped HfO2 Films Deposited by Sputtering

Igor Stolichnov, Matteo Cavalieri

Thin film metal-insulator-metal capacitors with undoped HfO2 as the insulator are fabricated by sputtering from ceramic targets and subsequently annealed. The influence of film thickness and annealing temperature is characterized by electrical and structur ...

WILEY2019

Advanced Computational Methods for NMR Crystallography

Albert Hofstetter

Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...

EPFL2019

A Method to Form Smooth Films of Liquid Metal Supported by Elastomeric Substrate

Stéphanie Lacour, Arthur Edouard Hirsch

Several methods are proposed to manipulate and pattern liquid metal films into elastic conductors but all lack precise control over the film thickness and roughness, thereby limiting its uniformity, stability, and reproducibility. Here, an approach relying ...

2018

Advanced characterization methods for self-assembled organization on nanoparticles

Zhi Luo

The complex organizations of amino acid residues on protein surfaces give rise to a wide space of functions for proteins. Great efforts are devoted in biology to understand such structure-property relationships. Many advanced characterization techniques ha ...

EPFL2018

Core-Shell Structure of Organic Crystalline Nanoparticles Determined by Relayed Dynamic Nuclear Polarization NMR

Arthur César Pinon, David Lyndon Emsley, Jasmine Viger-Gravel

The structure of crystalline nanoparticles (CNPs) is determined using dynamic nuclear polarization (DNP) enhanced NMR spectroscopy experiments. The CNPs are composed of a crystalline core containing an active pharmaceutical ingredient (compound P), coated ...

AMER CHEMICAL SOC2018

Atomic Scale Observation of Chemical and Electronic Properties of Metal-Oxide Surfaces

Christian Alexander Stephan Dette

To meet the future global energy demand - an estimated additional 10 terawatts (TWs) per year in 2050 - a diversification of energy sources and fuels is needed. Solar energy represents a prominent alternative energy source. An important material for these ...

EPFL2016

Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 x 1) Substrates

Klaus Kern

The surface structure of self-assembled monolayers of hexanethiolate (HT) on the Au(100)-(1 x 1) surface has been studied by density functional theory (DFT) calculations and their results compared to scanning tunneling microscopy (STM) and X-ray photoelect ...

Amer Chemical Soc2016

Synthesis, structural determination, theoretical studies and catalytic activity of Mn(II) complex of N-isonicotinyl phosphoric triamide ligand

Kurt Schenk, Farzaneh Fadaei Tirani

synthesized and characterized by H-1, C-13, P-31 NMR and IR spectroscopies. The reaction of MnCl2 center dot 4H(2)O with L led to the formation of a new 3D system {MnL2Cl2}(n)center dot 34CH(3)OH (C-1). X-ray crystallographic data revealed that the ligand ...

Elsevier Science Sa2015

Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects

Wanda Andreoni, Alessandro Curioni, Fabio Pietrucci

The study of oxygen chemisorption on single-walled carbon nanotubes generally relies on simple atomistic models and hence hampers the possibility to understand whether nanotube size or adduct concentration have a role in determining the surface adsorbate i ...

Amer Chemical Soc2014

HCV E2 core structures and mAbs: something is still missing

Matteo Dal Peraro, Matteo Castelli

The lack of structural information on hepatitis C virus (HCV) surface proteins has so far hampered the development of effective vaccines. Recently, two crystallographic structures have described the core portion (E2c) of E2 surface glycoprotein, the primar ...

Elsevier Sci Ltd2014

Adsorption of BSA on Passivated CoCrMo PVD Alloy: An EQCM and XPS Investigation

Stefano Mischler, Anna Neus Igual Muñoz

Adsorption of Bovine Serum Albumin (BSA) on an anodically passivated CoCrMo biomedical alloy has been studied using the Electrochemical Quartz Crystal Microbalance (EQCM) in phosphate buffer solution at 37 degrees C. CoCrMo layers were deposited on the qua ...

Electrochemical Society2014

Off-Axis Texture and Crystallographic Accommodation in Multicomponent Nitride Thin Films Deposited by Pulsed Magnetron Sputtering

Akshath Raghu Shetty

The study of texture in thin films is one of the possibilities to obtain information on the fundamental physical processes which govern the thin film growth. Near the substrate, the crystalline orientation of the coating layer will usually be influenced by ...

EPFL2012

Ion Beam Deposition and STM Analysis of Macromolecules on Solid Surfaces in UHV

Nicha Thontasen

Organic and biological macromolecules have attracted great interest within nanotechnology research due to properties that can be useful in future devices. Interesting functionalities such as optical activity, host-guest binding and molecular recognition ar ...

EPFL2011

Hierarchical Assembly and Reticulation of Two-Dimensional Mn- and Ni-TCNQ(x) (x=1, 2,4) Coordination Structures on a Metal Surface

Klaus Kern, Sebastian Stepanow, Tzu-Chun Tseng, Nasiba Abdurakhmanova

We report a scanning tunneling microscopy (STM) investigation of the self-assembly of two-dimensional metal-organic coordination networks comprised of Mn or Ni atoms (M) and 7,7,8,8-tetracyanoquinodimethane (TCNQ) molecules on a Ag(100) surface. The growth ...

2011