We propose an articulated computational experiment in which both quantum mechanics (QM) and molecular mechanics (MM) methods are employed to investigate environment effects on the free energy surface for the backbone dihedral angles rotation of the small dipeptide N-Acetyl-N'-methyl-L-alanylamide. This computation exercise is appropriate for an…

This paper deals with the modern development of matrices, linear transformations, quadratic forms and their applications to geometry and mechanics, eigenvalues, eigenvectors and characteristic equations with applications. Included are the representations of real and complex numbers, and quaternions by matrices, and isomorphism in order to show…

Teachers regularly use stories to amplify the concepts taught and to encourage student engagement. The literary form of a parable is particularly suitable for classroom use, and examples are given, including a longer one intended to stimulate discussion on the nature of quantum physics (and the wave-particle duality in particular).

The usefulness of the JANAF tables is demonstrated with specific equilibrium calculations. An emphasis is placed on the nature of standard chemical potential calculations. Also, the use of the JANAF tables for calculating partition functions is examined. In the partition function calculations, the importance of the zero of energy is highlighted.

We have designed an exercise suitable for a lab or project in an undergraduate physical chemistry course that creates a Microsoft Excel spreadsheet to calculate the energy of the S[subscript 0] ground electronic state and the S[subscript 1] and T[subscript 1] excited states of H[subscript 2]. The spreadsheet calculations circumvent the…

Chemistry students in Israel have two options for studying chemistry: basic or honors (advanced placement). For instruction in high school honors chemistry courses, we developed a module focusing on abstract topics in quantum mechanics: Chemistry--From the Nanoscale to Microelectronics. The module adopts a visual-conceptual approach, which…

There is no consensus on the genuine meaning of wave-particle duality and the interpretation of quantum theory. How can we teach duality and quantum theory despite this lack of consensus? This study attempts to answer this question. This research argues that reality issues are at the core of both the endless debates concerning the interpretation…

This computational experiment presents qualitative molecular orbital (QMO) and computational quantum chemistry exercises of NO, NO[superscript+], and NO[superscript-]. Initially students explore several properties of the target molecules by Lewis diagrams and the QMO theory. Then, they compare qualitative conclusions with EHT and DFT calculations…

The essentials of Monte Carlo integration are presented for use in an upper-level physical chemistry setting. A Mathcad document that aids in the dissemination and utilization of this information is described and is available in the Supporting Information. A brief outline of Monte Carlo integration is given, along with ideas and pedagogy for…

The chemical elements present in the modern periodic table are arranged in terms of atomic numbers and chemical periodicity. Periodicity arises from quantum mechanical limitations on how many electrons can occupy various shells and subshells of an atom. The shell model of the atom predicts that a maximum of 2, 8, 18, and 32 electrons can occupy…

A hands-on model of scanning tunnelling microscopy (STM) is presented. It uses near-field imaging with sound and computer assisted visualization to create acoustic mappings of resonator arrangements. Due to the (partial) analogy of matter and sound waves the images closely resemble STM scans of atoms. Moreover, the method can be extended to build…

The proposed revision of SI units would embed Planck's constant into the definition of the kilogram, as a fixed constant of nature. Traditionally, Planck's constant is not readily interpreted as the size of something physical, and it is generally only encountered by students in the mathematics of quantum physics. Richard Feynman's…

This study has the key premise of teaching history and philosophy of physical sciences to illustrate how controversies and rivalries among scientists play a key role in the progress of science and why scientific development is not only founded on the accumulation of experimental data. The author is a defender of teachers who consider…

Solid-state nuclear magnetic resonance (NMR) spectroscopy finds growing application to inorganic and organic materials, biological samples, polymers, proteins, and cellular membranes. However, this technique is often neither included in laboratory curricula nor typically covered in undergraduate courses. On the other hand, spectroscopy and…

In the group exercise described, students are guided through an inductive justification for the spin conservation selection rule ([delta]S = 0). Although the exercise only explicitly involves various states of helium, the conclusion is one of the most widely applicable selection rules for the interaction of light with matter, applying, in various…