Vibronic Correlations in Molecular Strong-Field Dynamics.

We investigate the ultrafast vibronic dynamics triggered by intense femtosecond infrared pulses in small molecules. Our study is based on numerical simulations performed with 2D model molecules and analyzed in the perspective of the renowned Lochfrass and bond-softening models. We give a new interpretation of the observed nuclear wave packet dynamics with a focus on the phase of the bond oscillations. Our simulations also reveal intricate features in the field-induced nuclear motion that are not accounted for by existing models. Our analyses assign these features to strong dynamical correlations between the active electron and the nuclei, which significantly depend on the carrier envelope phase of the pulse, even for relatively "long" pulses, which should make them experimentally observable.

Attentes des femmes VIctimes de violences Conjugales envers leur Médecin Généraliste (AVIC-MG), une étude descriptive.

INTRODUCTION: In France, 122 women were killed by their partner or ex-partner in 2021. PURPOSE OF THE RESEARCH: The principal objective of the AVIC-MG study, on women victims of domestic violence and their expectations of their general practitioner, was to observe whether the women in question, who visit specialist facilities for victims of domestic violence, would like to be questioned about domestic violence by their general practitioner (GP). The secondary objective was to describe this population of women and the characteristics of their GP visits during the last twelve months. RESULTS: The study showed that more than 90 percent of these women had consulted a GP in the last twelve months and 65 percent of the mothers in the group had consulted a GP for their child(ren). The majority of these women (82 percent) wanted the GP to ask them about domestic violence. They had gone to the GP for specific reasons: fatigue, pain, psychological suffering (anxiety, sadness, difficulty sleeping). CONCLUSION: The majority of women victims of domestic violence would like primary care practitioners to identify the abuse. Tools are available to help GPs with this complex identification, in particular the DECLICVIOLENCE.FR website.

Proof of Concept: Protein Delivery into Human Erythrocytes Using Stable Cavitation.

Human erythrocytes represent candidates of choice as carriers for a wide range of drugs due to their unique biophysical and physiological properties. In this study, we used a sonoporation device generating and monitoring acoustic stable cavitation without any addition of contrast or nucleation agents. The device was evaluated for bovine serum albumin (BSA) delivery into human erythrocytes. After determining the adequate hematocrit percentage compatible with the generation of stable cavitation, we determined the optimal sonoporation conditions allowing BSA delivery while preserving erythrocyte integrity. Our results demonstrate that stable cavitation allows efficient delivery of proteins into human erythrocytes with limited lysis of these cells. In conclusion, our study allowed for the development of a stable and regulated cavitation program and the establishment of sonoporation conditions suitable for intracellular protein delivery while maintaining erythrocyte integrity. Additional investigations are needed to move from the proof of concept to a larger-scale application.

Dynamics of Ultracold Bosons in Artificial Gauge Fields-Angular Momentum, Fragmentation, and the Variance of Entropy.

We consider the dynamics of two-dimensional interacting ultracold bosons triggered by suddenly switching on an artificial gauge field. The system is initialized in the ground state of a harmonic trapping potential. As a function of the strength of the applied artificial gauge field, we analyze the emergent dynamics by monitoring the angular momentum, the fragmentation as well as the entropy and variance of the entropy of absorption or single-shot images. We solve the underlying time-dependent many-boson Schrödinger equation using the multiconfigurational time-dependent Hartree method for indistinguishable particles (MCTDH-X). We find that the artificial gauge field implants angular momentum in the system. Fragmentation-multiple macroscopic eigenvalues of the reduced one-body density matrix-emerges in sync with the dynamics of angular momentum: the bosons in the many-body state develop non-trivial correlations. Fragmentation and angular momentum are experimentally difficult to assess; here, we demonstrate that they can be probed by statistically analyzing the variance of the image entropy of single-shot images that are the standard projective measurement of the state of ultracold atomic systems.

Detecting One-Dimensional Dipolar Bosonic Crystal Orders via Full Distribution Functions.

We explore the ground states of a few dipolar bosons in optical lattices with incommensurate filling. The competition of kinetic, potential, and interaction energies leads to the emergence of a variety of crystal state orders with characteristic one- and two-body densities. We probe the transitions between these orders and construct the emergent state diagram as a function of the dipolar interaction strength and the lattice depth. We show that the crystal state orders can be observed using the full distribution functions of the particle number extracted from simulated single-shot images.

Excitation spectra of systems of indistinguishable particles by the autocorrelation function technique: Circumventing the exponential scaling for bosons.

We consider the autocorrelation function technique for obtaining excitation spectra for indistinguishable particles. The interacting particles are described by coherent superpositions of configurations built from time-dependent spin-orbitals. The fermionic or bosonic character of the particles is taken into account by considering Slater determinants or permanents, respectively. The approach involves the calculation of overlaps between nonorthonormal Slater determinants for fermions and permanents for bosons. Efficient methods already exist for fermions. In the case of bosons, the evaluation of permanents generally scales exponentially with system size. We present an efficient approach for bosons for calculating the excitation spectrum, which circumvents this scaling. The approach is illustrated and validated by comparison with an analytical model for interacting bosons, for a system with a number of bosons so large that the autocorrelation technique could not be applied without the present development.

Signatures of a Conical Intersection in Attosecond Transient Absorption Spectroscopy.

We characterize attosecond transient absorption spectroscopy (ATAS) in molecules with coupled nuclear and electronic dynamics in the vicinity of a conical intersection between adiabatic potential energy surfaces. With respect to ATAS, the nonadiabatic vibronic coupling strength can be divided into weak, intermediate, and strong, and the characteristics of spectra belonging to each of these domains are discussed. The results can guide the analysis of ATAS experiments in molecules with conical intersections.

Communication: Theoretical prediction of the importance of the (3)B2 state in the dynamics of sulfur dioxide.

Even though the sulfur dioxide molecule has been extensively studied over the last decades, its photo-excitation dynamics is still unclear, due to its complexity, combining conical intersections, and spin-orbit coupling between a manifold of states. We present a comprehensive ab initio study of the intersystem crossing of the molecule in the low energy domain, based on a wave-packet propagation on the manifold of the lowest singlet and triplet states. Furthermore, spin-orbit couplings are evaluated on a geometry-dependent grid, and diabatized along with the different conical intersections. Our results show for the first time the primordial role of the triplet (3)B2 state and furthermore predict novel interference patterns due to the different intersystem crossing channels induced by the spin-orbit couplings and the shapes of the different potential energy surfaces. These give new insight into the coupled singlet-triplet dynamics of SO2.

Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization.

We present an ab initio quantum study of the photoelectron spectra of sulfur dioxide, based on wavepacket propagations on manifolds of ionic, and excited/Rydberg states. We obtain excellent agreement for two different cases. First, the one photon ionization case where we can reproduce all details of the experimental spectrum and demonstrate the influence of the conical intersection between two of the ionic states. Then the multiphoton ionization regime, in which the dynamics of the wave packet on the two lowest singlet states is directly mapped in the spectra via a pump-probe scheme, as proposed in the experimental companion paper [I. Wilkinson et al., J. Chem. Phys. 140, 204301 (2014)].

Ab initio quantum study of the photodynamics and absorption spectrum for the coupled 1(1)A2 and 1(1)B1 states of SO2.

The nonadiabatic photoinduced dynamics occurring in the coupled 1(1)A(2) and 1(1)B(1) excited states of SO(2) is investigated using ab initio quantum dynamical methods. To this end, large scale calculations of the potential energy surfaces have been carried out at the multireference configuration interaction level. All vibrational degrees of freedom of the molecule are considered in the potential energy surface calculations and the quantum dynamical treatment. To deal with the symmetry-allowed conical intersection which occurs between the potential energy surfaces, we use the diabatic picture in the framework of regularized diabatic states. Wave-packet propagation on the coupled surfaces was performed and allowed to reproduce with good accuracy the complex absorption band observed experimentally in the 29,000-42,000 cm(-1) range. This provides a basis for a subsequent theoretical treatment of the high order harmonic spectra of SO(2).

Laser-induced blurring of molecular structure information in high harmonic spectroscopy.

High harmonic spectroscopy gives access to molecular structure with Angström resolution. Such information is encoded in the destructive interferences occurring between the harmonic emissions from the different parts of the molecule. By solving the time-dependent Schrödinger equation, either numerically or with the molecular strong-field approximation, we show that the electron dynamics in the emission process generally results in a strong spectral smoothing of the interferences, blurring the structural information. However we identify specific generation conditions where they are unaffected. These findings have important consequences for molecular imaging and orbital tomography using high harmonic spectroscopy.

Direct observation of spin-forbidden transitions through the use of suitably polarized light.

The study of excited triplet states of a molecular system is a difficult task because accessing them involves forbidden transitions from the singlet ground state. Nevertheless, absorption spectra of many molecules present, at low energies, the weak fingerprint of these triplet states. At higher energies this information is usually masked by the intense signal of the singlet states. Here we show, for the specific case of the sulphur dioxide molecule, that the combined use of polarized light and molecular alignment can enhance the triplet part of the spectrum, even making it the only absorption process.