The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculations on individual structures as well as on simple relations between them have become routine in chemistry, new developments have pushed the frontier in the field to high-throughput calculations. Chemical relations may be created by a search for specific molecular properties in a molecular design attempt, or they can be defined by a set of elementary reaction steps that form a chemical reaction network. The software modules of SCINE have been designed to facilitate such studies. The features of the modules are (i) general applicability of the applied methodologies ranging from electronic structure (no restriction to specific elements of the periodic table) to microkinetic modeling (with little restrictions on molecularity), full modularity so that SCINE modules can also be applied as stand-alone programs or be exchanged for external software packages that fulfill a similar purpose (to increase options for computational campaigns and to provide alternatives in case of tasks that are hard or impossible to accomplish with certain programs), (ii) high stability and autonomous operations so that control and steering by an operator are as easy as possible, and (iii) easy embedding into complex heterogeneous environments for molecular structures taken individually or in the context of a reaction network. A graphical user interface unites all modules and ensures interoperability. All components of the software have been made available as open source and free of charge.

Interdisciplinary teamwork and team interventions are highly valued in the rehabilitation sector because they can improve outcomes of care for persons with complex health problems. However, little is known about expectations and requests regarding team interventions, especially in medical rehabilitation. This study aimed to explore how clinical managers and health professionals within multidisciplinary rehabilitation teams describe their expectations and requests regarding team-training interventions in the field of medical rehabilitation. Considering the methodology of qualitative research, data were collected using semi-structured interviews and focus groups at five rehabilitation clinics in Germany. We conducted face-to-face interviews with 5 clinical managers and 13 department heads of health care teams as well as five focus groups with a total of 35 members of interdisciplinary rehabilitation teams. Afterwards, the data were analyzed through qualitative content analysis encompassing data coding and using inductive thematic analysis. The exploration of team members´ and clinical managers´ descriptions showed that, to them, interdisciplinary team training programs should include a wide array of training contents. Seven common core themes emerged from the interviews, including participation of employees, leadership, communication, team meetings, team composition, coordination, and equal esteem. Additionally, 13 themes were identified by either managers or team members. The body of expectations regarding team training content in healthcare spans the continuum of changes on the team and organizational levels. On the organizational level, a number of structural factors were mentioned (e.g. improving the general conditions for team meetings, organized workshops to exchange interdisciplinary experiences, and leadership training), and on the team level, changes in procedural factors were listed (e.g. optimizing the consecutive planning and coordination of patient treatments, clarity with regard to roles and responsibilities of team members, and mutual esteem and appreciation between different professions). The synthesis underscores that there is meaningful heterogeneity in team training needs; training interventions should be locally adapted for each clinic in terms of training content and training strategies. Tailored team interventions are important for rehabilitation clinics. Future work should evaluate employed team training concepts over time as well as training contents, implementation strategies, and learning outcomes. This includes using robust study designs and evaluating team-training effects.

Background: Haptic feedback has been shown to be an effective facilitator of the learning of scientific concepts in a series of studies. However, little is known about the underlying salient learning mechanisms, which are activated when learning from haptic feedback.Objectives: We investigate the learning mechanism in a higher chemistry education setting, in which the students learned about the abstract concept of potential energy in a quantum chemical context.Methods: In this work, we present a mixed‐methods problem‐solving prior to instruction (PS‐I) study with chemistry bachelor students. In an interactive quantum chemistry learning environment, the students explored the energetic profiles of nucleophilic substitution reactions and the corresponding activation barriers experienced as repulsion and attraction. We measured cognitive and affective mechanisms which have been shown to be activated in PS‐I designs, such as knowledge gap awareness, state curiosity, and positive affect as well as the learning outcome quantitatively and the learning trajectories qualitatively.Results and Conclusions: Planned contrasts revealed a small hindering effect of the haptic feedback on the learning outcome. Thematic analysis of the qualitative data lets us attribute this effect to the lack of scaffolding of the haptic feedback and the spontaneous atomic movements in the simulation, which may be interpreted as a visual representation of force in itself.This work highlights the importance of accurate mappings of the haptic feedback unto the target domain and further delivers insight into the prior conceptions of chemistry undergraduate students.

Using the stimulated-emission-pumping/resonant 2-photon ionization (SEP-R2PI) method, we have determined accurate intermolecular dissociation energies D₀ of supersonic jet-cooled intermolecular complexes of 1-naphthol (1NpOH) with alkanes, 1NpOH·S, with S = methane, ethane, propane, and n-butane. Experimentally, the smaller alkanes form a single minimum-energy structure, while 1-naphthol·n-butane forms three different isomers. The ground-state dissociation energies D₀(S₀) for the complexes with propane and n-butane (isomers A and B) were bracketed within ±0.5%, being 16.71 ± 0.08 kJ/mol for S = propane and 20.5 ± 0.1 kJ/mol for isomer A and 20.2 ± 0.1 kJ/mol for isomer B of n-butane. All 1NpOH·S complexes measured previously exhibit a clear dissociation threshold in their hot-band detected SEP-R2PI spectra, but weak SEP-R2PI bands are observed above the putative dissociation onset for the methane and ethane complexes. We attribute these bands to long-lived complexes that retain energy in rotation-type intermolecular vibrations, which couple only weakly to the dissociation coordinates. Accounting for this, we find dissociation energies of D₀(S₀) = 7.98 ± 0.55 kJ/mol (±7%) for S = methane and 14.5 ± 0.28 kJ/mol (±2%) for S = ethane. The D₀ values increase by only 1% upon S₀ → S₁ excitation of 1-naphthol. The dispersion-corrected density functional theory methods B97-D3, B3LYP-D3, and ωB97X-D predict that the n-alkanes bind dispersively to the naphthalene “Face.” The assignment of the complexes to Face structures is supported by the small spectral shifts of the S₀ → S₁ electronic origins, which range from +0.5 to −15 cm⁻¹. Agreement with the calculated dissociation energies D₀(S₀) is quite uneven, the B97-D3 values agree within 5% for propane and n-butane, but differ by up to 20% for methane and ethane. The ωB97X-D method shows good agreement for methane and ethane but overestimates the D₀(S₀) values for the larger n-alkanes by up to 20%. The agreement of the B3LYP-D3 D₀ values is intermediate between the other two methods.

Concreteness and abstraction are key in educational research in mathematics, both when discussing the nature of mathematics in itself, but also when exploring how to learn and teach mathematics. However, while the terms concrete and abstract are often used in the field, they are not always used with the same meaning. For example, the word concrete can be used to mean specific , relatable , visual , and tangible , while the word abstract can be used as general , rigorous , vague , and symbolic . While several scholars have emphasized the need for a multidimensional and fine-grained framework to articulate these differences in meaning, we further argue that it is crucial to precisely define how the terms concrete and abstract are actually used by the research community. Towards this goal, we offer three contributions. First, we empirically and systematically identify the various meanings of concrete and abstract used in the literature. Second, we offer a data-informed taxonomy to organize this semantic landscape and support research inquiry. And third, we offer templates for the design of future mathematics education interventions and studies.