Laboratory in Computational Chemistry

updated: 19.11.2015

Laboratory in Computational Chemistry

Semester 2

​The Computational chemistry Lab is devoted to students of all degrees, starting from the third year of BS program, who completed the following courses: General Chemistry (1st year), the basic course in physical chemistry (2nd year), including an introduction to quantum chemistry and the chemical bond.


The purpose of the lab

Acquisition of the initial knowledge and the basic ability in solving problems of computational chemistry using the most advanced commercial software (GAUSSIAN 03, HYPERCHEM 8.0) available for Windows workstations. Acquiring experience with this software allows students to understand their basic molecular characteristics (e.g. structure, energetics, electronic properties), as well as the chemical processes to be studied. This lab is based on seven sets of computational exercises and advanced calculations using different approaches of quantum and computational chemistry, namely: optimization energy by variation of geometric structures, calculation of physical properties and pathways of chemical reactions by a variety of methods (such as Force – Field, DFT, SCF, CI), NMR and IR spectroscopy of free and solvent molecules, molecular dynamics simulations, etc.


The lab is built to study the computational chemistry tools, while working independently or in couples with GAUSSIAN and HYPERCHEM software, using the knowledge and skills acquired during theoretical lectures and performing pre-laboratory exercises. Students are required to demonstrate planning and execution capabilities, carrying out advanced calculations with an emphasis on theoretical knowledge, computer skills, data analyses and calculation interpretations and presentation skills.



Computational Chemistry Laboratory is located at the Exact Sciences Building, Ornstein, 1st floor, room 101. 

Computational chemistry lab website:



Teaching stuff:

  • Dr. Ephraim Eliav

  • Dr. Vladimir Yurovsky


Technical stuff:

  • Boris Roichman      


Lab instructors:

TAU students studying for their PhD degree in chemistry:

  • Vadim Krivitsky

  • Itai Leven 



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