1. Michael P. Sigalas Nickolas D. Charistos
Laboratory of Applied Quantum Chemistry
Department of Chemistry
Aristotle University of Thessaloniki
Greece

2. Our Background Laboratory of Applied Quantum Chemistry Molwave
Computational Chemistry / Molecular Visualization
Molwave
Development of Educational Chemistry Software
Molecular Visualization
Own software (Adobe Director)
Jmol
Simulations
Our research in chemistry educational technology emerged from the field of quantum and computational chemistry. The usage of molecular modeling software in our scientific research and our engagement in teaching theoretical chemical concepts has driven our practices to the development of molecular visualization tools.
Enantiomerix3D
Molecular Visualization
Director
Exploring Proteins
Molecular Visualization
Jmol
juniorLAB
Simulation
Director
3DMolSym
Molecular Visualization
Director

3. Our Approach Development of Educational Chemistry Software
A multidisciplinary field
Multidisciplinary collaborations: Problematic
Focus on software development
Embody principles from multiple disciplines
Expand our research interests
Software
Development
Chemical
Theory
Educational
Psychology
Chemistry
Learning
Computational
HCI
The design and development of effective educational chemistry software requires a specialized approach taking into consideration principles and research findings from multiple disciplines such as chemistry and chemistry learning, technology and software development, cognitive science and pedagogy.
However developing collaborations between scientists from different disciplines in order to accomplish a common task can be proven a complex and time consuming effort as barriers between different epistemological viewpoints, research practices and scientific terminologies have to be overwhelmed.
Instead of struggling to establish multidisciplinary collaborations, we expand our research through a creative process focusing on the development of molecular visualization educational tools embodying principles from multiple disciplines. The production of new tools and their integration in social educational contexts creates new knowledge that is subsequently used as resource for further research and development .

4. The Team Michael Sigalas Nickolas Charistos Postgraduate Students
Chemistry Professor
Project Manager \ Software Designer
Nickolas Charistos
Chemist, PhD
Software Developer \ Webpage Developer \ Graphic Designer
Postgraduate Students
Chemistry Educators
Department of Chemistry, Aristotle University of Thessaloniki, Greece

5. Molecular Symmetry Symmetry Operation Symmetry Element
An action that, if carried out on an object (in our case a molecule) leaves it in a configuration that is indistinguishable from the original configuration.
Symmetry Element
An abstract geometrical entity (line, plane or point) which respect to which one or more symmetry operations can be carried out.
The symmetry of a molecule is described by the whole set of symmetry operations that can be applied to it and hence by the whole set of symmetry elements that it possesses.
Molecules are then classified to point groups on the basis of type and number of the symmetry elements they possess.
The point group of a molecule determines in great extend its physicochemical behavior.

6. Symmetry Elements Axis of Rotation, Cn
an n-fold rotation, the molecule is rotated by an angle 2π/n around a symmetry axis. If a molecule has many rotational axes, the axis with the largest n is called the principal axis.

7. Symmetry Elements Plane of Reflection, σ
the molecule is reflected in respect to a plane. Planes including the principal axis are termed vertical planes, σv, or diagonal axes, σd, and planes perpendicular to the principal axis are called horizontal planes, σh.

8. Symmetry Elements Center of Inversion, i
All atoms are projected through the center of symmetry.

9. Symmetry Elements Improper Rotation, Sn
a composite operation of an n-fold rotation followed by a reflection in a plane perpendicular to this axis.

10. Difficulties in Learning
Cognitive Tasks
Form a 3D mental image of the molecular structure
Imagine a possible symmetry element of the molecular structure
Perform the corresponding symmetry operation to the 3D image mentally
Check if the final 3D image is identical to the initial 3D image
These tasks challenge students to create dynamic 3D mental models of the corresponding molecular concepts by viewing 2D symbolic representations.
Traditional instructional media and 2D symbolic representations do not provide adequate surface features to help students visualize the dynamic nature of these concepts.

11. Difficulties in Teaching
Textbooks can provide only a limited number of examples.
Only a few cases can be depicted by 2D symbolic representations
Classical media do not give the opportunity to practice and actively explore these dynamic concepts.

12. 3DMolSym: Functionality
Searchable database of molecules
3D molecular visualization
Free manipulation of models
Visualization of symmetry elements
Application of symmetry operations
3DMolSym operates as a searchable database containing structural and symmetry data of 50 organic and inorganic molecules, spread to all symmetry point groups of chemical interest and covering all characteristic cases. It consists of two modules: the Symmetry Elements mode and the Point Groups mode. In the Symmetry Elements mode the user can search the database to find all molecules having symmetry elements of a certain type (e.g. Cn) or a particular symmetry element (e.g. C3). In the Point Groups mode the user can search the database to find all molecules belonging to a point group of a certain type (e.g. Dnd) or to a particular point group
Select and display a molecule in simultaneous multiple representations such as, 3D molecular models in ball and stick, wireframe or space-filling format, 2D structural formula, molecular formula and name.
Freely manipulate (rotate, translate or zoom) the molecule to any viewpoint.
Display any combination or class of the symmetry elements of a selected molecule.
Select a particular symmetry element and actively perform and view animation of the application of the associated symmetry operation on the selected molecule.

13. 3DMolSym:Design Characteristics
Multiple representations of molecules.
Promote transformation between 2D and 3D.
Present dynamic visualizations and animations of the corresponding chemical concepts.
Examples that cover all characteristic cases.
Open-ended learning environment.
Extensive practice and active exploration.
Each molecule is represented simultaneously by its chemical name, molecular formula, structural formula and 3D model. The multiple representations allow students with different learning styles to choose their preferred symbol systems and encourage them to make connections between verbal and visual representations
by simultaneously presenting symbolic structural formulas and three-dimensional molecular models. Also, letting the user to freely rotate the model in order to compare it with the two dimensional representation gives him/her the opportunity to decode the depth cues and other graphic conventions that are embedded in the symbolic representation
providing unique representations with dynamic surface features that support visuospatial thinkingand help the learner create dynamic mental representations of the corresponding concepts which can then transfer to other molecules.
Examples that can not be visualized by other media.
The user can actively perform the animations of the operations and have direct experience with the represented concepts to achieve a deeper understanding.

14. Application in Education
Presentation tool
to promote deeper understanding during instruction, as it provides novel visualizations that can complement the verbal representations of the tutor to exploit the dual processing capabilities of learners’ cognitive system.
Self-pace tool
in conjunction with classical textbooks, where the learners can actively explore the represented molecular concepts, be engaged in extensive practice with these concepts and have experiences that help them create their own knowledge
working with user-friendly and learner-centered molecular visualization tools, students are introduced into the practices of chemistry researchers

15. 3DMolSym: Development Adobe Director Object Oriented Programming
3D graphics programming
2D graphics programming
Database
Text files
Property lists

16. Lets have a Look!