1. TRANSpull: computes pulling coupled to transport properties of single molecules.

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   total: updated 19 Jun 2013
   Users:	19
   Jobs:	342
   Avg. exec. time:	38 secs

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   27 Jul 2011 | Tools | Contributor(s): Jason Hutcheson, Ignacio Franco, Renaud Nicolas, Marcelo Carignano, Mark Ratner, George C. Schatz

   Calculates the electronic transport properties of single molecules as they are mechanically elongated.

2. MOLpull: A tool for molecular free energy reconstruction along a pulling coordinate

   PLG_GROUPS_RESOURCES_THIS_HAS 9.0 Ranking

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   total: updated 19 Jun 2013
   Users:	18
   Jobs:	1935
   Avg. exec. time:	2 mins

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   24 Aug 2010 | Tools | Contributor(s): Lisa Felberg, Ignacio Franco, Martin McCullagh, Mark Ratner, George C. Schatz, Marcelo Carignano

   Estimates the force required for stretching a molecule and determines the potential of mean force along the extension coordinate.

3. Coarse Grain Lipid Simulator

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   total: updated 19 Jun 2013
   Users:	122
   Jobs:	611
   Avg. exec. time:	38 mins

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   31 Jul 2008 | Tools | 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.

4. Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.

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   total: updated 07 Jun 2013
   Users:	205

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   04 May 2009 | Teaching Materials | 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 …

5. Theoretical Analysis of Gold Nanoparticles

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   total: updated 07 Jun 2013
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   04 May 2009 | Teaching Materials | 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 …

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1. Carbon Nanotube Fracture

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   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 their behavior under axial tension. Whereas quantum mechanical studies …

2. Optical and thermodynamic properties of gold metal nanoparticles. Effect of chemical functionalization.

   Group Wiki Page:

   Objective 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. …

3. Retinal Isomerization

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   Isomerization reactions are very important in vision, as well as in many other chemical processes. When light is adsorbed, the double bond at carbon 11 in retinal (which is bonded to the protein opsin, forming rhodopsin) undergoes a conversion from the cis to the trans configuration. In this …

4. Quantum Chemistry for Engineers: Nanohub Nanoscience Projects

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   Electronic structure calculations play a major role in science and engineering, providing valuable information about molecular structure, thermodynamic and spectroscopic properties, and for modeling chemical reactivity and catalysis. The teaching of electronic structure theory at the undergraduate …

5. General Chemistry. Nanoscience and Computational Chemistry Modules

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   General Chemistry on the Nanohub: Nanoscience and Computational Chemistry Modules George C. Schatz Department of Chemistry, Northwestern University, Evanston IL 60208 General Chemistry courses are taught at every college and university, and usually the goal is to cover the field of …

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