Metadynamics with Discriminants: a Tool for Understanding Chemistry

We introduce an extension of a recently published method\cite{Mendels2018} to obtain low-dimensional collective variables for studying multiple states free energy processes in chemical reactions. The only information needed is a collection of simple statistics of the equilibrium properties of the reactants and product states. No information on the reaction mechanism has to be given. The method allows studying a large variety of chemical reactivity problems including multiple reaction pathways, isomerization, stereo- and regiospecificity. We applied the method to two fundamental organic chemical reactions. First we study the \ce{S_N2} nucleophilic substitution reaction of a \ce{Cl} in \ce{CH_2 Cl_2} leading to an understanding of the kinetic origin of the chirality inversion in such processes. Subsequently, we tackle the problem of regioselectivity in the hydrobromination of propene revealing that the nature of empirical observations such as the Markovinikov's rules lies in the chemical kinetics rather than the thermodynamic stability of the products

Expanding Learning, Enriching Learning: Portraits of Five Programs

These "Stories From the Field" describe five Wallace-funded programs working to expand learning and enrichment for disadvantaged children, so they can benefit from the types of opportunities their wealthier counterparts have access to, from homework help to swimming classes. The report details each program's approach, successes and challenges, offering a well-rounded picture of the effort nationally to expand learning opportunities for low-income children -- and the work that remains

From collection to reflection : on designing Freed, a tool for free and flexible organization of designers' digital work

Designers collect a lot of information during the design process, such as background research, ideas, notes, sketches, photos, videos and feedback from various stakeholders. A large part of this information gets lost in folders on individual computers, inside documents and presentations, or on pages in designers' notebooks. This is wasteful, because this information can be used for reflection. Reflection enables designers to give meaning to their experience and to develop. When reflecting designers think about what, how and why they design, or more specifically: It allows them to gain overview of, gain insight in and give direction to their design process, ideas, designs, skills, knowledge, interests, ambitions, identity and community. Reflection concerns integration, i.e., to explore relations, and diversity, i.e., to explore new perspectives. Reflection has a dual nature. On the one hand, it is an explicit action that requires designers to step out of the flow of designing. On the other hand, it is an implicit process that happens automatically while designing. This dual nature also holds true for how reflection can be supported. On the one hand, one can specifically dedicate time for reflection. On the other hand, reflection can be captured ¿in the action', during or right after other activities that are part of the design process. This project adopts a Research-through-Design approach: By designing and evaluating a software application called Freed, insight is gained in how designers' reflection can be supported by means of their digital collections. Freed is discussed and evaluated with design students and designer-researchers at the department of Industrial Design at the Eindhoven University of Technology. This context, which has strongly inspired and influenced this work, is introduced in the first chapter. In the second chapter, the foundations, goals and approach of this research are outlined. Based on the goal of supporting both integration and diversity, the case is made for free and flexible organization. Freedom is defined as the possibility to let structure and meaning emerge during interaction, instead of being imposed by the structure of the application. It can also be referred to as the openness of the application, or its ability to be appropriated and used in diverse situations. Flexibility is defined as the possibility to easily reorganize and reuse design work and to switch between perspectives on this work. Related work concerning reflection, design and collection, is discussed in the third chapter. This chapter ends with the conclusion that design is about action and exploration, and that reflection cannot be seen independent from action. Opportunities for reflection can be provided by a flexible person- and context- dependent design process that allows for many switches between activities, and regular reframing of the design situation. A system for supporting reflection should fit this flexible nature, and give designers the freedom to use the system for their own purposes. This desired combination of freedom and flexibility is not found in existing tools and systems. For example, existing tools and systems include elements that may inhibit free and flexible organization of the collection, such as similarity criteria, IBIS notations, and hierarchical relations. The main process of design and evaluation is discussed chronologically in chapters four to seven. The fourth chapter introduces initial design concepts, and argues for a focus on software. A first software prototype called ¿The Magnetic Collage Software' is discussed, along with a personal reflection on the use of it. From this reflection is concluded that the initial prototype works well for gaining overview quickly, but that it needed to be improved in order to support more active exploration of relations and perspectives. In chapter five the initial version of Freed is discussed. The main elements of Freed are a zoomable unconstrained canvas, a forcebased layout, and the possibility to create multiple organizations of the same content. The purpose of the force-based layout, in which related content attracts each other and non-related content repulses each other, is to encourage the exploration of relations and different spatial organizations. These organizations, or ¿views', can for example be used for a specific design activity or project phase (e.g. presenting, mapping related work), for creating an overview of the entire design process, for a portfolio of multiple projects, or for explaining the perspective of a given designer or stakeholder. The chapter concludes with a discussion of first feedback from design students and a case study in which the software was used for building a presentation and collection of the research group in which this research is carried out. The case study showed how the activities of building a presentation and collection can support each other and how this active, integrated use can lead to reflection. Chapter six focuses on the use of Freed during the design process. It discusses a design iteration, an introductory workshop and questionnaire, and a semester-long evaluation during student design projects. This evaluation showed that Freed was valued as a tool for gaining overview of and revisiting design work and process. Additionally, it showed that in order to support more exploration and reflection during and after the design process, the threshold for documentation and communication needed to be lowered, a better balance between organization and visualization needed to be obtained, and the integration and overview of views needed to be improved. Chapter seven focuses on using Freed as a tool for exploring relations and perspectives. It discusses a final design iteration, an evaluation during which students used Freed to explore their personal views on design theory, a case study of designerresearchers using the software for organizing student projects, and a reflection on personal use of Freed. These cases showed how Freed provides the freedom to be used differently by various design students and how multiple views can help to integrate work and to explore relations and perspectives. They also showed that both freedom and structure are needed for reflection, and how Freed can be used complementary to other activities such as physical diagramming or clustering. For example, physical clustering (e.g. of Post-it notes or printed images) helps to quickly gain consensus among a group and to make decisions, while Freed provides input for more dynamic discussions, allows for personal exploration (i.e. to temporarily loose the group consensus), and allows for insight to develop gradually. Chapter 8 concerns a reflection on this research as a whole, and discusses ¿conditions for collection and reflection', future work, and Research-through-Design. The main conclusions are that reflection builds on active use of a digital collection, that active use benefits from having a rich, visual, integrated collection, that reflection requires both freedom and structure, that structure emerges from direct, expressive local interaction, and that using a digital collection for reflection requires time and skill. In future work, there's a need to move beyond the confinements of a single software application, and to explore how to design for systems that integrate diverse products and applications. Additionally, there's a need to explore the integration of collection and reflection in a collaborative setting (and) in design practice

Job seekers' toolbox : key employers & current trends

http://deepblue.lib.umich.edu/bitstream/2027.42/96922/1/MBA_MendelsW_1997Final.pd

Getting Intentional About Principal Evaluations

To develop effective school leaders, six school districts turn their focus to providing more meaningful feedback and follow-up. This article shares The Wallace Foundation's work with school districts and developing an effective evaluation process