Quantum-chemical Theory of Cumulenes - perspective molecular conductors for nanoelectronics

07 Mar 2012 | Publications | Contributor(s): Yuri A Kruglyak

The 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 …

https://nanohub.org/resources/13408

Valence Shell Electron Pair Repulsion simulator

06 Dec 2009 | Tools | Contributor(s): Baudilio Tejerina

This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.

https://nanohub.org/resources/vsepr

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 discuss …

https://nanohub.org/resources/6874

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

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 …

https://nanohub.org/resources/6741

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 …

https://nanohub.org/resources/4628

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.

https://nanohub.org/resources/nuitns

Theoretical Electron Density Visualizer

01 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina

TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

https://nanohub.org/resources/tedvis

UV/Vis Spectra simulator

04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina

This tool computes molecular electronic spectra.

https://nanohub.org/resources/uvspec

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 …

https://nanohub.org/resources/4143

CNDO/INDO

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

Semi-empirical Molecular Orbital calculations.

https://nanohub.org/resources/CNDO

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 …

https://nanohub.org/resources/4035

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 …

https://nanohub.org/resources/3951

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

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

https://nanohub.org/resources/3406

The basics of quantum Monte Carlo

15 Jun 2007 | Online Presentations | Contributor(s): Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton

Quantum 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 …

https://nanohub.org/resources/2816

Renormalization Group Theories of Strongly Interacting Electronic Structure

20 Apr 2007 | Online Presentations | Contributor(s): Garnet Chan, NCN SLC@Northwestern

Our 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 …

https://nanohub.org/resources/2616

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

https://nanohub.org/resources/qclab

Quantum Chemistry Part I

08 Jul 2004 | Online Presentations | Contributor(s): Mark A. Ratner

This tutorial will provide an overview of electronic structure calculations from a chemist's perspective. This will include a review of the basic electronic structure theories.

https://nanohub.org/resources/496