Publication

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

Publications associées (32)

Efficient and insightful descriptors for representing molecular and material space

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

A Cavity-Microscope for Quantum Simulations with Locally-Controllable All-to-All Interactions

Nick Jacob Sauerwein

This thesis presents the development, construction, and benchmark of an experimental platform that combines cold fermionic 6Li atoms with locally controllable light-matter interactions. To enable local control, a new device, the cavity-microscope, was crea ...

EPFL2024

Densification and shaping of pure Cu-BTC powders using a solid-state chemical transformation

Mathieu Soutrenon, Mehrdad Asgari, Wendy Lee Queen, Vikram Vinayak Karve, Alexandre Mabillard, Jordi Espin Marti

MOFs are a class of porous crystalline materials whose unique properties have led to applicability in several fields ranging from gas adsorption to drug delivery. Despite their high potential, MOFs are usually found as fine powders, a property that can lim ...

Iop Publishing Ltd2024

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

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

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 ...

Aip Publishing2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Biomimetic Photodegradation of Glyphosate in Carborane-Functionalized Nanoconfined Spaces

Kyriakos Stylianou, Arunraj Chidambaram

The removal of organophosphorus (OP) herbicides fromwater hasbeen studied using adsorptive removal, chemical oxidation, electrooxidation,enzymatic degradation, and photodegradation. The OP herbicide glyphosate(GP) is one of the most used herbicides worldwi ...

AMER CHEMICAL SOC2023

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

Riccardo Rota

We present a comprehensive study shedding light on how thermal fluctuations affect correlations in a Bose gas with contact repulsive interactions in one spatial dimension. The pair correlation function, the static structure factor, and the one-body density ...

IOP Publishing Ltd2023

Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

Pierre Gönczy, Niccolo Banterle

The Spindle Assembly Abnormal Protein 6 (SAS-6) forms dimers, which then self-assemble into rings that are critical for the nine-fold symmetry of the centriole organelle. It has recently been shown experimentally that the self-assembly of SAS-6 rings is st ...

AIP Publishing2023

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

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

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 ...

Amer Chemical Soc2023

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

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 ...

EPFL2023

Optical manipulation of plasmonic nanoparticles: Applications in surface chemistry and nano-optics

Jeonghyeon Kim

Optical tweezers are devices that can manipulate nano- and microparticles using a laser. The principle of optical tweezers is to apply a force to an object using the momentum of light. This force is very small, but it is sufficient to move things in the mi ...

EPFL2023

Learning Physics-Consistent Particle Interactions

David Simon Kammer, Zhichao Han, Olga Fink

Interacting particle systems play a key role in science and engineering. Access to the governing particle interaction law is fundamental for a complete understanding of such systems. However, the inherent system complexity keeps the particle interaction hi ...

Oxford University Press2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

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 ...

EPFL2023

Many-body physics with strongly interacting fermions coupled to light

Victor Youri Helson

This thesis reports on the realization of the first experiments conducted with superfluid, strongly interacting Fermi gases of 6Li coupled to the light field of an optical cavity. In the scope of existing ultracold atomic platforms, this is the first time ...

EPFL2023

Ion-Dipole Interaction Enabling Highly Efficient CsPbI3 Perovskite Indoor Photovoltaics

Michael Graetzel, Shaik Mohammed Zakeeruddin, Di Zhang, Meng Li, Xiaoyan Wang, Haizhou Lu, Xingyu Gao, Ziyun Wang, Jie Chen

Metal halide perovskites are ideal candidates for indoor photovoltaics (IPVs) because of their easy-to-adjust bandgaps, which can be designed to cover the spectrum of any artificial light source. However, the serious non-radiative carrier recombination und ...

Wiley-V C H Verlag Gmbh2023

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Michele Ceriotti, Kevin Kazuki Huguenin-Dumittan, Philip Robin Loche

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrost ...

Amer Chemical Soc2023

Quadrupolar susceptibility modeling of substrated metasurfaces with application to the generalized Brewster effect

Olivier Martin, Karim Achouri, Ville Tuovi Tiukuvaara

We derive generalized sheet transition conditions (GSTCs) including dipoles and quadrupoles, using generalized functions (distributions). This derivation verifies that the GSTCs are valid for metasurfaces in non-homogeneous environments, such as for practi ...

Optica Publishing Group2023

A graduate laboratory experiment to study the dynamics of an acoustically levitated particle

Lorenzo Francesco John Noseda, Mahmut Selman Sakar, Amit Yedidia Dolev, Bora Yalcin

The comprehension of physical wave phenomena is imperative for students in the fields of engineering and basic sciences. Laboratory experiments that involve generation of acoustic waves can be used to explain advanced nonlinear wave phenomena. Acoustic lev ...

2023

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Andrei Zviagin

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

EPFL2023

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Seyedmohamad Moosavi, Berend Smit, Elias Moubarak, Susana Garcia Lopez

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

AMER CHEMICAL SOC2023