Cadmium Selenide Synthesis, Characterization and Modeling
Teaching Materials | 22 Oct 2021 | Contributor(s): Shelby Hatch, Evan R. Trivedi, Baudilio Tejerina, George C. Schatz
This is a combined experiment/computational lab in which cadmium selenide quantum dot nanoparticles are synthesized, their spectra are studied, and the results are modeling using the CNDO/INDO semiempirical electronic structure code. Synthesis and Size Dependent Properties of CdSe Quantum...
Optical and Thermodynamic Properties of Gold Metal Nanoparticles - Effect of Chemical Functionalization
Teaching Materials | 27 May 2021 | Contributor(s): Baudilio Tejerina, George C. Schatz, Marcelo Carignano
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with discrete molecular systems such as pyridine.
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...
Valence Shell Electron Pair Repulsion simulator
Tools | 06 Dec 2009 | Contributor(s): Baudilio Tejerina
This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.
Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
Teaching Materials | 04 May 2009 | Contributor(s): Baudilio Tejerina, George C. Schatz
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with molecules such as pyridine. The reactivity of the...
Theoretical Analysis of Gold Nanoparticles
Teaching Materials | 04 May 2009 | Contributor(s): Jon Camden, George C. Schatz, Baudilio Tejerina
All physical and chemical properties are size dependent, and the properties of materials on the nanosize scale have important consequences in wide ranging fields. Exploiting nanoscale behavior will eventually lead scientists to develop devices that can selectively attack diseased cells, increase...
EPR - ESR
Tools | 14 Apr 2009 | Contributor(s): Baudilio Tejerina, Joshua Telser
This program calculates the powder pattern EPR spectra of a 2-spin electronic system.
Northwestern University Initiative for Teaching Nanoscience
Tools | 12 Aug 2008 | Contributor(s): Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
Coarse Grain Lipid Simulator
Tools | 31 Jul 2008 | Contributor(s): Baudilio Tejerina, Elizabeth Brezinski, Martin McCullagh, George C. Schatz
CGLS is a tool intended to aid in the modeling, construction and analysis of lipid systems.
Theoretical Electron Density Visualizer
Tools | 01 Jul 2008 | Contributor(s): Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
Active Media FDTD Nanophotonic Device Simulator
Tools | 04 Apr 2008 | Contributor(s): Baudilio Tejerina, zhengquan zhang, Yunan Zheng, Seng-Tiong Ho
Modeling and analysis of solid state, molecular or atomic semiconductor photonics media.
UV/Vis Spectra simulator
Tools | 04 Mar 2008 | Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
Molecular Structure Tracer
Tools | 05 Feb 2008 | Contributor(s): Baudilio Tejerina
This tool provides a high quality display of molecular structures.
CNDO/INDO
Tools | 09 Oct 2007 | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
Nanosphere Optics Lab Field Simulator
Tools | 09 Aug 2007 | Contributor(s): Baudilio Tejerina, Tyler Takeshita, Logan Ausman, George C. Schatz
Study of the Electric field induced by Light-Nanoparticle interaction.
QC-Lab
Tools | 14 Feb 2006 | Contributor(s): Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules