Publications associées à The fundamental relation between electrohelicity and molecular optical activity

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

Amer Chemical Soc2024

How roughness emerges on natural and engineered surfaces

Jean-François Molinari, Ramin Aghababaei

Roughness, defined as unevenness of material surfaces, plays an important role in determining how engineering components or natural objects interact with other bodies and their environment. The emergence of fractal roughness on natural and engineered surfa ...

SPRINGER HEIDELBERG2023

Dissecting the photoacidity of spiropyran/merocyanine molecular switches in water

Cesare Berton

Photochemistry is a discipline that studies the interaction between light and matter with the scope to induce chemical transformations. The first conjugation between light and chemistry can be dated back to the lifespan of Giacomo Luigi Ciamician, who is c ...

EPFL2023

Coupled Rotary and Oscillatory Motion in a Second-Generation Molecular Motor Pd Complex

Lukas Pfeifer

Molecular machines offer many opportunities for the development of responsive materials and introduce autono-mous motion in molecular systems. While basic molecular switches and motors carry out one type of motion upon being exposed to an external stimulus ...

AMER CHEMICAL SOC2023

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

Luca Binci

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 ...

EPFL2023

Nanomechanical Modeling of the Bending Response of Silicon Nanowires

Yusuf Leblebici, Zuhal Tasdemir, Mustafa Yilmaz, Mohammad Nasr Esfahani

Understanding the mechanical behavior of silicon nanowiresis essentialfor the implementation of advanced nanoscale devices. Although bendingtests are predominantly used for this purpose, their findings shouldbe properly interpreted through modeling. Variou ...

AMER CHEMICAL SOC2023

Full Solution Process of a Near-Infrared Light-Emitting Electrochemical Cell Based on Novel Emissive Ruthenium Complexes of 1,10-Phenanthroline-Derived Ligands and a Eutectic Alloy as the Top Electrode

Mohammad Khaja Nazeeruddin

Near-infrared luminescent materials have recently received considerable attention for a large number of applications, including in solid-state lighting, as bioimaging agents, as photovoltaic cells, and in the telecommunication industry. By adding diverse e ...

AMER CHEMICAL SOC2023

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner, Rubén Laplaza Solanas

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

ROYAL SOC CHEMISTRY2022

Magneto-optical study of metamagnetic transitions in the antiferromagnetic phase of alpha-RuCl3

Zhe Wang

alpha-RuCl3 is a promising candidate material to realize the so far elusive quantum spin liquid ground state. However, at low temperatures, the coexistence of different exchange interactions couple the effective pseudospins into an antiferromagnetically zi ...

NATURE PORTFOLIO2022

Single molecule fluorescence and phosphorescence studies using a scanning tunneling microscope

Abhishek Grewal

This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

EPFL2022

Helical electronic transitions of spiroconjugated molecules

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

The two pi-systems of allene can combine into helical molecular orbitals (MOs), yet the helicity is lost in the pi-pi* transitions due to excited state mixing. In spiroconjugated molecules the relative orientation of the two pi-systems is different and con ...

Royal Society of Chemistry2021

Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Shubhajit Das

Tetrel Lewis acids are a prospective alternative to commonly employed neutral boranes in frustrated Lewis pair (FLP) chemistry. While cationic tetrylium Lewis acids, being isolobal and iso(valence)electronic, are a natural replacement to boranes, neutral t ...

AMER CHEMICAL SOC2021

Correlation between Optical Activity and the Helical Molecular Orbitals of Allene and Cumulenes

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

Helical frontier molecular orbitals (MOs) appear in disubstituted allenes and even-n cumulenes. Chiral molecules are optically active, but while these molecules are single-handed chiral, p-orbitals of both helicities are present. Here we computationally ex ...

AMER CHEMICAL SOC2020

Non-equilibrium kinetics and trajectory thermodynamics of synthetic molecular pumps

Cristian Pezzato

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 ...

ROYAL SOC CHEMISTRY2020

Exploiting the chirality of intermetallic PdGa

Samuel Thomas Stolz

The intermetallic compound PdGa has recently attracted considerable interest for combining high catalytic activity with high reaction selectivity in symmetric heterogeneous catalysis, in particular semi-hydrogenation of acetylene and methanol steam reformi ...

EPFL2020

Public Strategies for Artificial Intelligence: Which Value Drivers?

Marie-Valentine Renée Agnès Florin, Gianluigi Viscusi

We question the values that inform the artificial intelligence (AI) strategies developed by governments and institutions at the global level. In particular, we investigate the connection between governments? and institutions? fundamental values, second-ord ...

IEEE COMPUTER SOC2020

Hydrogen-Bonded Small Molecules and Polymers in Organic Electronics

Bilal Özen

Organic semiconductors are important components for applications in different fields of technology, as their advantages include the possibility of low-temperature processing as well as low-cost, large-area manufacturing based on solution-based processes, c ...

EPFL2020

Fine-Tuning by Triple Bond of Carbazole Derivative Dyes to Obtain High Efficiency for Dye-Sensitized Solar Cells with Copper Electrolyte

Ulf Anders Hagfeldt, Li Zhang

Three novel dyes consisting of a 5,8,15-tris(2-ethylhexyl)-8,15-dihydro-SH-benzo[1,2-b:3,4-b':6,5-b '']tricarbazole (BTC) electron-donating group and a 4,7-bis(4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole (BTBT) pi-bridge with an anchoring group of phen ...

AMER CHEMICAL SOC2020

Structural and Photophysical Templating of Conjugated Polyelectrolytes with Single-Stranded DNA

Ursula Röthlisberger, Polydefkis Diamantis, Natalie Renuka Banerji

A promising approach to influence and control the photophysical properties of conjugated polymers is directing their molecular conformation by templating. We explore here the templating effect of single-stranded DNA oligomers (ssDNAs) on cationic polythiop ...

AMER CHEMICAL SOC2020

Coarse-grained entropy production with multiple reservoirs: Unraveling the role of time scales and detailed balance in biology-inspired systems

Deepak Gupta, Amos Maritan, Daniel Maria Busiello

A general framework to describe a vast majority of biology-inspired systems is to model them as stochastic processes in which multiple couplings are in play at the same time. Molecular motors, chemical reaction networks, catalytic enzymes, and particles ex ...

2020