Dr. Serge Gorelsky conducts Computational Chemistry Workshops aimed to help graduate students, postdoctoral fellows and researchers to use computational chemistry tools in the most effective way. A typical AOMix workshop consists of two 2-and-a half hour sessions. Levels: beginner, intermediate, and advanced.
Topics discussed during the AOMix workshop:
- wave functions and chemical bonding
- electronic structure and electron population analysis; electronic structure descriptors
- covalent bonding and its MO description; overlap populations; overlap density-of-states (ODOS)
- Mulliken population analysis (MPA); basis set dependence: "good" basis sets versus "bad" basis sets; how to spot issues with MPA-derived descriptors
- partial density-of-states (PDOS)
- MO-derived reactivity rules; condensed Fukui functions
- formal 2-center bond orders and quantum chemical bond orders
- 2-center Mayer bond orders and valence indices; basis set dependence for Mayer bond orders
- symmetry decomposition of quantum chemical bond orders
- orbital occupancy-perturbed bond orders (OOPBO)
- 3-center interactions and 3-center bond orders; usage to identify agostic interactions
- 4, 5-, and 6-center interactions; aromaticity
- charge transfer (CT) interactions and their MO description; quantification of CT from one fragment to another; orbital contributions to CT
- energy decomposition analysis; orbital contributions to the electronic interaction energy; electronic polarization; MO description of polarization
- construction of orbital interaction diagrams
- charge decomposition analysis (CDA)
- open-shell species and spin-unrestricted MO formalism
- overlap between alpha- and beta-spin molecular orbitals; concept of corresponding orbitals
- frozen orbital approximation: when does it work and can be useful?
- electronic relaxation in redox processes; effects of covalency on electronic relaxation
- broken-symmetry calculations; construction of open-shell wave functions for multi-nuclear systems
Upcoming AOMix software workshops
TBA. Please contact Dr. Serge Gorelsky (firstname.lastname@example.org) if you are interested to arrange a workshop at your Department / Institution.
Past AOMix software workshops
March 22, 2016: University of Toronto in Missisauga. AOMix seminar at noon. Host: Professor Fekl.
May 21-22, 2015: Department of Chemistry, University of Rochester, Rochester, NY. The workshop is free to attend for any current license holders for AOMix. Attendance for all other faculty or students requires the purchase of an AOMix license which is required for use of the software in your research.
Thursday, May 21: morning session from 10 AM till 11:30 AM, lunch break, afternoon session from 1:00 PM till 3:00 PM
Friday, May 22: morning session from 10 AM till 11:30 AM, lunch break, afternoon session from 1:00 PM till 3:00 PM
Host: Professor Michael Neidig
- September 26, 2014: 1-day workshop at University of Paderborn, Paderborn, Germany. Host: Professor Gerald Henkel.
- September 23, 2014: 1-day workshop at Department Chemie, Ludwig-Maximilians-Universität München (Butenandtstr. 5-13, Haus D 81377 München), Germany. Host: Professor Sonja Herres-Pawlis.
The other workshop topics are being offered:
Getting Started in Computational Chemistry. Basics of QM calculations. Gaussian tutorial (4 hours; levels: beginner).
Connecting QM Calculations With The Experiment: Electronic Structure and Spectroscopy. (2 hours; levels: beginner, intermediate).
Visualization of Small and Large Molecular Structures. UCSF Chimera computer tutorial (2-3 hours; levels: beginner, intermediate).
Useful books in getting started with QM calculations:
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