Special Issue "Symmetry Group Methods for Molecular Systems"
QuicklinksA special issue of Symmetry (ISSN 2073-8994).
Deadline for manuscript submissions: closed (31 July 2011)
Special Issue Editor
Guest Editor
Prof. Dr. M. Lawrence Ellzey, Jr.
Department of Chemistry, The University of Texas at El Paso, 500 West University, El Paso, Texas 79968, USA
Website: http://psci203d.utep.edu/
E-Mail:
Phone: +1 915 747 7557
Interests: quantum chemistry; finite groups and their algebras; symmetry adaptation; computational methods; effective Hamiltonian methods; irreducible tensorial sets
Published Papers
Special Issue Information
Dear Colleagues,
Symmetry in chemistry ranges from the properties of atoms to the structure of molecules and the nature of chemical reactions. The theory of group representations is applied to the quantum mechanical treatment of electronic structure obtained from solution of the Schroedinger equation. It has two principle uses: on the one hand to identify states and wave functions and on the other to facilitate computations. Certain levels of symmetry have been included in DFT and ab initio programs. Approximation methods for determining molecular structure and analyzing chemical reactions also employ symmetry even when the structure is not precisely symmetrical. Semi empirical and effective Hamiltonian methods continue to be useful for understanding reaction pathways and structure function correlations and these profit from symmetry considerations.
Contributions are invited on all aspects of symmetry group methods as applied to molecular systems. Pure mathematical treatments that are applicable to chemical concepts are welcome. Possible themes include, but are not limited to:
- representation theory
- group algebras
- irreducible tensorial sets and the Wigner-Eckart theorem
- lie algebraic methods
- symmetric group Young-Yamanouchi basis
- symmetry adaptation
- effective Hamiltonian methods such as Pauling-Wheland Valence, Bond, Heisenberg, Hubbard, PPP, and Hueckel models, etc.
Prof. Dr. M. Lawrence Ellzey, Jr.
Guest Editor
Submission
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Symmetry is an international peer-reviewed Open Access quarterly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 300 CHF (Swiss Francs). English correction and/or formatting fees of 250 CHF (Swiss Francs) will be charged in certain cases for those articles accepted for publication that require extensive additional formatting and/or English corrections.
Keywords
- representation theory
- group algebras
- Wigner-Eckart theorem
- lie algebraic methods
- symmetric group
- symmetry adaptation
- effective Hamiltonian methods
Submitted Papers
Authors: Jaime Nava, Vladik Kreinovich *
Affiliation: Department of Computer Science, University of Texas at El Paso, 500 W. University, El Paso TX 79968, USA
Abstract: Protein structure is invariably connected to protein function. There are two important secondary structure elements: alpha helices and beta-sheets – which also come in a shape of beta-barrels. The actual shapes of these structures can be complicated, but in the first approximation, they are usually approximated by spirals, planes, and cylinders. In this paper, following Misha Gromov’s ideas, we use natural symmetries to show that, under reasonable assumptions, these sets are indeed the best approximating families for secondary structures.
Planned Papers
Title: Icosahedral Symmetries and Complex Systems
Author: Maia Angelova
Affiliation: Intelligent Modelling Lab, Northumbria University, Newcastle upon Tyne, NE2 1XE, UK; E-Mail: maia.angelova@northumbria.ac.uk
Abstract: Icosahedral symmetries play an important role in nature, they can be observed in complex molecules, molecular and crystalline formations, and live organisms. Icosahedral symmetries appear as local symmetries as they are not allowed by translational invariance. This paper will review the variety of icosahedral symmetries and groups that describe them. It will review some important chemical and biological complex systems that possess such symmetries such as fullerene molecules and nanotubes, quisi crystals and viruses. It will also consider some interactions in these systems that are influenced by the icosahedral symmetries and possibilities for phase transitions compared with experimental data.
Last update: 10 January 2012