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Computational chemistry lectures

Figure 1 A computational chemistry lecture in the main auditorium of the Department of Chemistry of the University of Geneva, with the videodata projector (top right) displaying on the screen a space-filling model of the butane molecule generated on a PC by HYPERCHEM... Figure 1 A computational chemistry lecture in the main auditorium of the Department of Chemistry of the University of Geneva, with the videodata projector (top right) displaying on the screen a space-filling model of the butane molecule generated on a PC by HYPERCHEM...
With the pressure to find enough time for all of the topics in the lecture course, you might decide to move some topics from the lecture course into the laboratory course. For example, you might not include polymer chemistry in the lecture course, but might include a polymer experiment in the laboratory, along with some discussion of polymer chemistry. You might also decide to include computational chemistry and molecular modeling in the laboratory course instead of in the lecture course. [Pg.38]

Computational chemistry is essential in a modem physical chemistry course. One approach would be to use laboratory time to have students work through a number of exercises accompanied by elaboration of the concepts in lecture or pre-laboratory discussions. Each of die major computational chemistry software packages come with workbooks or tutorials for learning the software. For example, students can learn by completing exercises in the Spartan tutorials (57). Similar approaches can be taken when using Gaussian (38) and Hyperchem (39) tutorial or exercise collections. [Pg.190]

The prerequisites for the course include two years of chemistry, including organic, analytical, and an introductory inorganic chemistry course, one year of calculus-based physics, three terms of calculus, and introduction to differential equations usually taken concurrently. Most students take the computational laboratory concurrent with the physical chemistry lecture course covering... [Pg.221]

Each unit is introduced by a sixty to ninety-minute lecture providing an overview of the method, some necessary background information not otherwise covered in the curriculum, and an oudine of the goals of die experiments and exercises. Thus die total lecture time over die course of the semester is four or five hours. The course is designed to facilitate hands-on exploration and active learning as much as possible. In this context the course cannot and does not provide comprehensive coverage of computational chemistry. [Pg.222]

The present book grew out of a series of lecture notes diat I have used for teaching a course in computational chemistry at Odense University, and the style of the book reflects it origin. It is difficult to master all disciplines in the vast field of computational chemistry. A special thanks to H. J. Aa.. Tensen. K. V. Mikkelsen, T. Sane, 5>. P. A. Saner,... [Pg.443]

At the second level is the use of the computer in a laboratory-like setting to accompany and support the quantum chemistry lectures. In the 1970s an effort was begun to develop a series of computer exercises that could serve as the laboratory component for theoretical chemistry. Students find quantum chemistry to be an abstract, highly mathematical subject, and unless its concepts are translated into action in some way it is unlikely that they will master its principles or discover its applications in other disciplines. Hands on in quantum chemistry means hands on the keyboard of a computer. Therefore, the goal was to create a repertoire of computer exercises that juxtaposes the theoretical framework of quantum chemistry and its computational methodology. [Pg.202]

The students who encounter the exercises given below have completed two semesters of calculus and two semesters of calculus-based physics. They have previously made extensive use of spreadsheets in an analytical course. These exercises are built around an extensive laboratory manual for computational chemistry. Integration of the laboratory exercises with lecture material is important for pedagogical success. [Pg.202]

Chapter 9 is an elaboration of the lecture notes presented by one of us (DBB) at the Workshop on Molecular Modeling at the American Chemical Society National Meeting, Dallas, Texas, April 1989. Rather than being a comprehensive review, the chapter treats the subject matter from a very elementary point of view so as to acquaint newcomers with some of the tools of computational chemistry. At the workshop there was considerable interest expressed in the notes, so hopefully this distribution will help satisfy that need. [Pg.432]

D, Heidrich, W. Kliesch, and W. Quapp, Properties of Chemically Interesting Potential Energy Surfaces, in Lecture Notes in Chemistry, Vol. 56, Springer-Verlag, Heidelberg, 1991. T. Schlick, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1992, Vbl. 3, pp. 1-71. Optimization Methods in Computational Chemistry. [Pg.94]

Yu-San Cheung obtained his B.Sc. (1992) and M.Phil. (1994) degrees from CUHK, and Ph.D. (1999) from Iowa State University. His research interests in his postgraduate studies included computational chemistry and laser spectroscopy, and he has published about 30 papers in international journals. In July 1999 he joined CUHK and he is now a Lecturer in the Department of Chemistry. In this capacity he is in charge of all the undergraduate physical chemistry laboratory courses in the department. [Pg.324]

Dr Carole A. Morrison is a senior lecturer in structural chemistry at the University of Edinburgh. Her research interests involve developing new computational chemistry strategies to aid in the interpretation and understanding of structural data derived from experiments that yield only partial results. Particular applications include proton transport systems and dynamic processes in molecular crystals. [Pg.498]

The present Lecture Notes contain the Proceedings of the 1999 Mariapfarr workshop in Theoretical Chemistry. These annual winter workshops, which draw their name from their traditional home , a pleasant resort in the Austrian Alps, are organized by the Computational Chemistry Section of the Austrian Chemical Society. The 1999 event, dedicated to Reaction Dynamics , presented an overview of computational methods developed for the calculation of quantum reaction cross sections and reaction rates. [Pg.200]

At the Swiss Federal Institute of Technology Zurich, Computational Chemistry, or Computer-Based Chemistry, is offered as an optional (or minor) specialization during the final three semesters. There are a total of four specialization programs the students can select from. The specialization in Chemical Crystallography also offers certain lectures in the general area of CC (Molecular Modeling, work with structural databases). The courses in CC are provided by the Institute for... [Pg.2961]

Although computational chemistry has developed into a classroom subject, there is no major change with regard to introductory-level textbooks commonly used. In computational quantum chemistry, textbooks such as Ab initio Molecular Orbital Theory of Hehre, Radom, Pople, and Schleyer or Modem Quantum Chemistry of Szabo and Ostlund are still among the most frequently used. With regard to advanced-level textbooks, the situation is quite different. Several new publications, mainly in the form of monographs, have appeared and help to disseminate the state-of-the-art methods. Examples are Modern Electronic Structure Theory edited by D. R. Yarkony, or the Lecture Notes in Quantum... [Pg.2963]

Whereas there are several sources on the Web offering textbooks and lecture notes (see Section 2.3.2), there are not (yet) too many servers listing practical assignments for computational chemistry classes. There are, however, a number of sites that present items that could be of value in practical exercises. Many of these are Java applets an educator may want to download to add to the course materials. An example is the Java applet created by Mosley and Andre which performs an SCF calculation on the helium atom using user-defined Slater exponents. We anticipate that this situation will change rapidly, and we also expect commercial suppliers of such materials to fill this market-niche soon. [Pg.2966]

As DFT (at least below the fifth rung of Jacob s Ladder [34] ) is a single-determinant theory, diagnostics based on the structure of the multideterminantal wavefunction require additional wavefunction calculations, as do the %TAE[SCF] and %TAE[(7)] diagnostics. However, while preparing a lecture about the adiabatic connection [35] and hybrid DFT methods [36] for a graduate-level computational chemistry course, an alternative suggested itself, which is the subject of the present paper. [Pg.245]


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