nanoHUB.org - Tags: quantum chemistry: resources
http://nanohub.org/tags/
Fri, 22 Aug 2014 06:24:50 -0400HUBzero - The open source platform for scientific and educational collaborationen-gbCopyright 2014 nanoHUB.orgTagsQuantum-chemical Theory of Cumulenes - perspective molecular conductors for nanoelectronics
http://nanohub.org/resources/13408
http://nanohub.org/resources/13408The theory of pi-electronic structure is presented for molecules of organic cumulenes CnH4 which have two perpendicular subsystems of pi-AO. Elementary considerations from MO theory show stability of planar D2h conformations for cumulenes with an even number of carbon atoms and of...]]>3Thu, 08 Mar 2012 03:21:59 -0500Valence Shell Electron Pair Repulsion simulator
http://nanohub.org/resources/vsepr
http://nanohub.org/resources/vsepr7Wed, 09 Dec 2009 16:11:58 -0500ABINIT: First-Time User Guide
http://nanohub.org/resources/6874
http://nanohub.org/resources/6874This 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 discuss the default simulation (what happens if you don't change any inputs,...]]>39Wed, 10 Jun 2009 03:56:10 -0400Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
http://nanohub.org/resources/6741
http://nanohub.org/resources/6741This 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...]]>39Wed, 06 May 2009 17:47:41 -0400Facio
http://nanohub.org/resources/4628
http://nanohub.org/resources/4628image 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 include: (1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks.9Sun, 19 Oct 2008 03:57:06 -0400Northwestern University Initiative for Teaching Nanoscience
http://nanohub.org/resources/nuitns
http://nanohub.org/resources/nuitns7Wed, 20 Aug 2008 14:27:44 -0400Theoretical Electron Density Visualizer
http://nanohub.org/resources/tedvis
http://nanohub.org/resources/tedvis7Mon, 07 Jul 2008 14:55:55 -0400UV/Vis Spectra simulator
http://nanohub.org/resources/uvspec
http://nanohub.org/resources/uvspec

ORCA:...]]>
7Tue, 15 Apr 2008 17:35:45 -0400Calculating Resonances Using a Complex Absorbing Potential
http://nanohub.org/resources/4143
http://nanohub.org/resources/4143The 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 computationally simple and efficient technique for calculating the complex Siegert energy of a...]]>1Fri, 14 Mar 2008 12:30:17 -0400CNDO/INDO
http://nanohub.org/resources/CNDO
http://nanohub.org/resources/CNDO

The program is based on QCPE 174, but it...]]>
7Sat, 01 Mar 2008 01:41:32 -0500Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
http://nanohub.org/resources/4035
http://nanohub.org/resources/4035In 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 importance of the starting guess and how to find or generate good initial structures. We also...]]>39Wed, 13 Feb 2008 15:24:46 -0500Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
http://nanohub.org/resources/3951
http://nanohub.org/resources/3951Device 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 the excitation, charge, spin, and vibrational dynamics in a variety of novel materials,...]]>1Fri, 01 Feb 2008 14:01:00 -0500ECE 495N F07 Homework 1 (Lectures 1-6)
http://nanohub.org/resources/3406
http://nanohub.org/resources/340639Tue, 20 Nov 2007 15:12:43 -0500The basics of quantum Monte Carlo
http://nanohub.org/resources/2816
http://nanohub.org/resources/2816Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. I explain quantum Monte Carlo in a way that should be accessible to someone who is somewhat familiar with quantum mechanics. The discussion is mostly conceptual.

Lucas Wagner is a...]]>1Mon, 18 Jun 2007 17:35:47 -0400Renormalization Group Theories of Strongly Interacting Electronic Structure
http://nanohub.org/resources/2616
http://nanohub.org/resources/2616Our work is in the area of the electronic structure and dynamics of complex processes. We engage in developing new and more powerful theoretical techniques which enable us to describe strong electronic correlation problems.

Of particular theoretical interest are the construction of fast...]]>
1Fri, 20 Apr 2007 19:36:32 -0400QC-Lab
http://nanohub.org/resources/qclab
http://nanohub.org/resources/qclab7Tue, 14 Feb 2006 20:03:30 -0500Quantum Chemistry Part I
http://nanohub.org/resources/496
http://nanohub.org/resources/496This tutorial will provide an overview of electronic structure calculations from achemist's perspective. This will include a review of the basic electronic structuretheories: Hartree-Fock and beyond, density functional theories and semiempiricaltheories; the atomic orbital basis sets used to...]]>1Tue, 15 Feb 2005 05:00:00 -0500