Tags: QC-Lab

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Description

QC-Lab

QC-Lab is to facilitates the elaboration and study of molecular theoretical models in Gas Phase and Solution. QC-Lab uses GAMESS and automatically submits the job for execution. Once the task has bcompleted, QC-Lab retrieves the results where a variety of molecular properties may be read including: optimum molecular structure, atomic charge distribution, dipole moment, thermodynamic state functions, etc.

QC-Lab Simulation Tool

Teaching Materials (1-4 of 4)

  1. Chemical and Physical Properties of Endohedrally Doped Nanodiamonds

    Teaching Materials | 09 Nov 2022 | Contributor(s):: Tomekia Simeon

    The semiempirical electronic structure Parametric Method 3 (PM3) at the nanoHUB.org website is introduced to the student in this assignment. In particular, this semiempirical method is applied to study dopant semiconductor materials intercalated in two types of nanodiamond (ND) complexes:...

  2. Retinal Isomerization

    Teaching Materials | 28 May 2021 | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano

    In this project you will use QC-Lab to examine the isomerization thermodynamics for a number of electronic structure methods and basis sets.

  3. Carbon Nanotube Fracture

    Teaching Materials | 27 May 2021 | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano

    Due to their mechanical properties, carbon nanotubes (CNTs) hold promise as nanoreinforcements in a variety of composites. As a result, numerous theoretical and experimental studies have been performed in order to understand the behavior of CNTs under axial tension. Whereas quantum mechanical...

  4. Molecular Modeling and Electronic Structure Calculations with QC-Lab

    Teaching Materials | 01 May 2017 | Contributor(s):: George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden

    This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool...