Special Issue "Symmetry Group Methods for Molecular Systems"

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: lellzey@utep.edu
Phone: +1 915 747 7557
Interests: quantum chemistry; finite groups and their algebras; symmetry adaptation; computational methods; effective Hamiltonian methods; irreducible tensorial sets

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 500 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.

• representation theory
• group algebras
• Wigner-Eckart theorem
• lie algebraic methods
• symmetric group
• symmetry adaptation
• effective Hamiltonian methods