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Structural evolution of amino acid crystals under stress from a non-empirical density functional

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Publications associées (33)

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Modeling and characterization of the nucleation and growth of carbon nanostructures in physical synthesis

Kevin Rossi

Carbon nanostructures formed through physical synthesis come in a variety of sizes and shapes. With the end goal of rationalizing synthetic pathways of carbon nanostructures as a function of tunable parameters in the synthesis, we investigate how the initi ...

ELSEVIER2023

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

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

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

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

Growth and investigation of Argon thin films adsorbed on graphite by means of Ultrafast Electron Diffraction

Paolo Usai

Starting from our big universe to the microscopic world, phase transitions play an important role in nature. Just after the Big Bang our universe experienced multiple phase transitions, from high-temperature plasma to the matter we know today. Phase transi ...

EPFL2023

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

Oleg Boyarkine, Andrei Zviagin

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)( ...

2023

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, Haizhou Lu

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

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Ulrich Aschauer, Christian Wäckerlin

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

Amer Chemical Soc2023

Critical properties of the quantum Ashkin-Teller chain with chiral perturbations

Frédéric Mila, Natalia Chepiga

We investigate the nature of the phase transitions in the quantum Ashkin-Teller chain in the presence of chiral perturbations. We locate the Lifshitz line separating a region of direct chiral transitions from the region where the transition is through an i ...

Amer Physical Soc2023

Emergent non-Hermitian localization phenomena in the synthetic space of zero-dimensional bosonic systems

Fabrizio Minganti

Phase transitions in non-Hermitian systems are at the focus of cutting edge theoretical and experimental research. On the one hand, parity-time- (PT-) and anti-PT-symmetric physics have gained ever-growing interest, due to the existence of non-Hermitian sp ...

AMER PHYSICAL SOC2023

Bootstrapping traceless symmetric O(N) scalars

Alessandro Vichi, Maria Refinetti, Marten Jan Reehorst

We use numerical bootstrap techniques to study correlation functions of traceless sym-metric tensors of O(N) with two indices ti j. We obtain upper bounds on operator dimen-sions for all the relevant representations and several values of N. We discover sev ...

SCIPOST FOUNDATION2023

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

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

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

Controlling the crystal structure of succinic acid via microfluidic spray-drying

Esther Amstad, Aysu Ceren Okur

Many properties of materials, including their dissolution kinetics, hardness, and optical appearance, depend on their structure. Unfortunately, it is often difficult to control the structure of low molecular weight organic compounds that have a high propen ...

ROYAL SOC CHEMISTRY2023