Massive Assessment of the Geometries of Atmospheric Molecular Clusters.

Atmospheric molecular clusters are important for the formation of new aerosol particles in the air. However, current experimental techniques are not able to yield direct insight into the cluster geometries. This implies that to date there is limited information about how accurately the applied computational methods depict the cluster structures.

Current and future machine learning approaches for modeling atmospheric cluster formation.

The formation of strongly bound atmospheric molecular clusters is the first step towards forming new aerosol particles. Recent advances in the application of machine learning models open an enormous opportunity for complementing expensive quantum chemical calculations with efficient machine learning predictions. In this Perspective, we present how data-driven approaches can be applied to accelerate cluster configurational sampling, thereby greatly increasing the number of chemically relevant systems that can be covered.

Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2].

The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions (denoted modals) with vibrational coupled cluster theory (TDMVCC). The TDMVCC method was introduced along with a pilot implementation, which illustrated good accuracy in benchmark computations.

How effective are organizational-level interventions in improving the psychosocial work environment, health, and retention of workers? A systematic overview of systematic reviews.

Objective: This study aimed to systematically review the effectiveness of organizational-level interventions in improving the psychosocial work environment and workers' health and retention.

Methods: We conducted an overview of systematic reviews on organizational-level interventions published between 2000 and 2020. We systematically searched academic databases, screened reference lists, and contacted experts, yielding 27 736 records.

Bivariational time-dependent wave functions with biorthogonal adaptive basis sets: General formulation and regularization of equations of motion through polar decomposition.

We derive general bivariational equations of motion (EOMs) for time-dependent wave functions with biorthogonal time-dependent basis sets. The time-dependent basis functions are linearly parameterized and their fully variational time evolution is ensured by solving a set of so-called constraint equations, which we derive for arbitrary wave function expansions. The formalism allows division of the basis set into an active basis and a secondary basis, ensuring a flexible and compact wave function.

Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters.

Quantum chemical studies of the formation and growth of atmospheric molecular clusters are important for understanding aerosol particle formation. However, the search for the lowest free-energy cluster configuration is extremely time consuming. This makes high-level benchmark data sets extremely valuable in the quest for the global minimum as it allows the identification of cost-efficient computational methodologies, as well as the development of high-level machine learning (ML) models.

A general implementation of time-dependent vibrational coupled-cluster theory.

The first general excitation level implementation of the time-dependent vibrational coupled cluster (TDVCC) method introduced in a recent publication [J. Chem. Phys.

Decarboxylative trichloromethylation of aromatic aldehydes and its applications in continuous flow.

Two new protocols for the efficient synthesis of 2,2,2-trichloromethylcarbinols, starting from aromatic aldehydes, have been developed. A combination of sodium trichloroacetate in the presence of malonic acid proved efficient for the transformation of electron deficient aldehydes using DMSO as solvent. Electron-rich aldehydes did, however, not require the addition of malonic acid, affording the desired 2,2,2-trichloromethylcarbinols without a trace of the competing Cannizzaro reaction.