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Tags: quantum chemistry

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  1. ABINIT: First-Time User Guide

    09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley

    This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We...

    http://nanohub.org/resources/6874

  2. Allan Maple Oliveira

    http://nanohub.org/members/57468

  3. Baudilio Tejerina

    Since November 2004, Baudilio Tejerina manages the computer facilities of the Theory Group in the Department of Chemistry at Northwestern University. After receiving his PhD in Physical Chemistry...

    http://nanohub.org/members/8744

  4. Calculating Resonances Using a Complex Absorbing Potential

    13 Mar 2008 | Online Presentations | Contributor(s): Robin Santra

    The Siegert (or Gamow) wave function associated with a resonance state is exponentially divergent at large distances from the scattering target. A complex absorbing potential (CAP) provides a...

    http://nanohub.org/resources/4143

  5. Carbon Nanotube Fracture

    PDF document: nanotubes.pdf Due to their mechanical properties, carbon nanotubes (CNTs) hold promise as nanoreinforcements in a variety of composites. As a result, numerous theoretical and...

    http://nanohub.org/wiki/CarbonNanotubeFracture

  6. Christopher Browne

    http://nanohub.org/members/95196

  7. Christopher J O'Brien

    http://nanohub.org/members/68452

  8. CNDO/INDO

    09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.

    http://nanohub.org/resources/CNDO

  9. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

    13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

    In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the...

    http://nanohub.org/resources/4035

  10. Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces

    31 Jan 2008 | Online Presentations | Contributor(s): Oleg Prezhdo

    Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing...

    http://nanohub.org/resources/3951

  11. ECE 495N F07 Homework 1 (Lectures 1-6)

    17 Oct 2007 | Teaching Materials | Contributor(s): Saptarshi Das

    http://nanohub.org/resources/3406

  12. Facio

    25 May 2008 | Downloads | Contributor(s): Masahiko Suenaga

    Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian). It is a GUI for FMO (Fragment MO) calculation. Selected features...

    http://nanohub.org/resources/4628

  13. Francesco Evangelista

    http://nanohub.org/members/54944

  14. Francisco Murphy

    Studying biochemistry and molecular biology Want to do a master

    http://nanohub.org/members/45284

  15. NCN at Northwestern Tools

    NCN@Northwestern Tool Support We have identified a list of tools for which we commit the following level of service: monitor support tickets, questions, and wishlists and provide a...

    http://nanohub.org/wiki/NCNatNWTools

  16. Northwestern University Initiative for Teaching Nanoscience

    12 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina

    This package allows users to study and analyze of molecular properties using various electronic structure methods.

    http://nanohub.org/resources/nuitns

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

    PDF document: AuNanoParticles.pdf Objective This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical...

    http://nanohub.org/wiki/OpticalandthermodynamicpropertiesofgoldmetalnanoparticlesEffectofchemicalfunctionalization

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

    06 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...

    http://nanohub.org/resources/6741

  19. QC-Lab

    14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina

    Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

    http://nanohub.org/resources/qclab

  20. Quantum Chemistry for Engineers: Nanohub Nanoscience Projects

    Electronic structure calculations play a major role in science and engineering, providing valuable information about molecular structure, thermodynamic and spectroscopic properties, and for...

    http://nanohub.org/wiki/QuantumChemistryforEngineers

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.