nanoHUB.org - Tags: computational chemistry: resources
http://nanohub.org/tags/
Thu, 31 Jul 2014 20:55:36 -0400HUBzero - The open source platform for scientific and educational collaborationen-gbCopyright 2014 nanoHUB.orgTags[Illinois] PHYS466 2013: Atomic Scale Simulations
http://nanohub.org/resources/16703
http://nanohub.org/resources/16703

Application of Monte Carlo and Molecular Dynamics techniques in primarily classical simulations to understand and predict properties of microscopic systems in materials science, physics, biology, and chemistry. Numerical algorithms, connections between simulation...]]>6Wed, 06 Feb 2013 21:20:47 -0500Chemistry of Transition Metal Alloy Nanoparticles with Desired Phase Properties
http://nanohub.org/resources/11434
http://nanohub.org/resources/114341Mon, 20 Jun 2011 19:08:08 -0400ABINIT: 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 -0400Energy and Nanoscience A More Perfect Union
http://nanohub.org/resources/6554
http://nanohub.org/resources/65541Sun, 29 Mar 2009 20:12:58 -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 -0400Ionic Selectivity in Channels: complex biology created by the balance of simple physics
http://nanohub.org/resources/4726
http://nanohub.org/resources/47261Thu, 05 Jun 2008 19:48:48 -0400Dynamics of Quantum Fluids: Path integral and Semiclassical Methods
http://nanohub.org/resources/4584
http://nanohub.org/resources/4584The interplay of many-body nonlinear interactions and quantum mechanical effects such as zero-point motion or identical particle exchange symmetries lead to intriguing phenomena in low-temperature fluids, some of which remain poorly understood. Recent advances in theory and methodology have...]]>1Thu, 22 May 2008 13:48:17 -0400Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
http://nanohub.org/resources/4564
http://nanohub.org/resources/4564This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond the mean field approximation. We describe briefly the Slater-Jastrow expansion of the wavefunction,...]]>39Tue, 20 May 2008 15:08:45 -0400Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II
http://nanohub.org/resources/4566
http://nanohub.org/resources/4566This is our second lecture in a series on Quantum Monte Carlo methods. We describe the Diffusion Monte Carlo approach here, in which the approximation to the solution is not restricted by choice of a functional form for the wavefunction. The DMC approach is explained, and the fixed node...]]>39Tue, 20 May 2008 15:08:43 -0400Computational Nanoscience, Pop-Quiz
http://nanohub.org/resources/4568
http://nanohub.org/resources/4568This quiz summarizes the most important concepts which have covered in class so far related to Molecular Dynamics, Classical Monte Carlo Methods, and Quantum Mechanical Methods.University of California, Berkeley

]]>39Tue, 20 May 2008 15:08:41 -0400Computational Nanoscience, Pop-Quiz Solutions
http://nanohub.org/resources/4570
http://nanohub.org/resources/4570The solutions to the pop-quiz are given in this handout.University of California, Berkeley]]>39Tue, 20 May 2008 15:08:38 -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 -0500Exploring Physical and Chemical control of molecular conductance: A computational study
http://nanohub.org/resources/3945
http://nanohub.org/resources/3945]]>1Fri, 01 Feb 2008 14:03:12 -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 -0500MIT Atomic Scale Modeling Toolkit
http://nanohub.org/resources/ucb_compnano
http://nanohub.org/resources/ucb_compnano7Thu, 24 Jan 2008 23:26:28 -0500