Optical properties of molecules in solution via hybrid TDDFT/MM simulations

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Organic solvents are ubiquitous in industrial and domestic applications from the production of pharmaceuticals to household consumer products. The negative impact of most traditional solvents, especially aprotic types, on the environment, health, and safet ...

Polymers play a central role in shaping our world across various fields, but their heavy reliance on petrochemicals poses climate change, environmental and health risks. To address and alleviate these issues, transitioning to sustainable polymers, sourced ...

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

The complex mechanics of porous and granular media play a significant role in various industrial processes and natural phenomena. As an example, understanding the mechanics of how failure occurs, localizes and propagates in porous brittle solids under vari ...

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 ...

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 ...

Prediction of ground motion triggered by earthquakes is a prime concern for both the seismology community and geotechnical earthquake engineering one. The subfield occupied with such a problem is termed site response analysis (SRA), its one-dimensional fla ...

The ground-breaking works of Weinberg have opened the way to calculations of atomic nuclei that are based on systematically improvable Hamiltonians. Solving the associated many-body Schrodinger equation involves non-trivial difficulties, due to the non-per ...

In the study of small molecule ligands and candidate macromolecular targets, water spins in long-lived association with macromolecules (proteins or nanoparticles) constitute a remarkable source of magneti-zation that can be exploited to reveal ligand-targe ...

Group 9 metals, in particular Rh III complexes with cyclopentadienyl ligands, are competent C–H activation catalysts. Recently, a Cp*Rh III catalyzed reaction of alkenes with N -enoxyphthalimides showed divergent outcome based on the solvent, with carboami ...

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

Multiscale phenomena are involved in countless problems in fluid mechanics. Coating flows are known to exhibit a broad variety of patterns, such as wine tears in a glass and dripping of fresh paint applied on a wall. Coating flows are typically modeled und ...

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 ...

Light matter interactions such as extinction, reflection, and transmission can be described by classical optics. Dur-ing the past decades, research focused on a novel resonant extinction type called plasmonics that allows for en-hancement of both types of ...

Model-free data-driven computational mechanics (DDCM) is a new paradigm for simulations in solid mechanics. The modeling step associated to the definition of a material constitutive law is circumvented through the introduction of an abstract phase space in ...

In this work, we present the development of a 3D lattice-type model at microscale based upon the Voronoi-cell representation of material microstructure. This model can capture the coupling between mechanic and electric fields with non-linear constitutive b ...

Investigating molecular excitations with femtosecond time resolution is of pivotal importance to understand the out-of-equilibrium processes taking place in molecular systems upon light absorption. The photochemistry of solvated species is heavily determin ...

The past decades have seen numerous efforts to apply the finite volume methodology to solid mechanics problems. However, only limited work has been done by the finite volume community toward the simulation of mechanical contact. In this article, we present ...

Optical properties of molecules in solution via hybrid TDDFT/MM simulations

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Development of Sustainable Carbohydrate-Based Solvents by Acetal Functionalisation of Biomass

New Polymers from Biomass-Derived Hydroxycinnamic Acid Derivatives

Applications of the thawed Gaussian approximation to electronic spectroscopy

Automated all-functionals infrared and Raman spectra

Modeling the mechanics and rheology of porous and granular media: an elastoplastic continuum approach

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

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

Data-driven 1D wave propagation for site response analysis

Nuclei with Up to A=6 Nucleons with Artificial Neural Network Wave Functions

Uniform water-mediated saturation transfer: A sensitivity-improved alternative to WaterLOGSY

Mapping Catalyst‐Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions

Modeling non-covalent interactions in condensed phase

From coating flow patterns to porous body wake dynamics via multiscale models

Data-driven numerical site response

Microscopic picture of paraelectric perovskites from structural prototypes

Engineering Absorption for Foil Applications

Mesh d-refinement: a data-based computational framework to account for complex material response

Multi-scale model for coupled piezoelectric-inelastic behavior

Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution

Development of a semi-implicit contact methodology for finite volume stress solvers