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Tags: computational 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. 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

  3. 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

  4. Chemistry of Transition Metal Alloy Nanoparticles with Desired Phase Properties

    20 Jun 2011 | Online Presentations | Contributor(s): Lichang Wang

    In this presentation, I will discuss the results of two alloy nanoparticles, PtAu and PtVFe. I will also present the synergetic results of unraveling PtVFe nanoparticles by coupling computational...

    http://nanohub.org/resources/11434

  5. CNDO/INDO

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

    Semi-empirical Molecular Orbital calculations.

    http://nanohub.org/resources/CNDO

  6. Computational Mathematics: Role, Impact, Challenges

    20 Dec 2007 | Online Presentations | Contributor(s): Juan C. Meza

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of...

    http://nanohub.org/resources/3701

  7. Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I

    15 May 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

    This 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...

    http://nanohub.org/resources/4564

  8. Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II

    15 May 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

    This 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...

    http://nanohub.org/resources/4566

  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. Computational Nanoscience, Pop-Quiz

    15 May 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

    This 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...

    http://nanohub.org/resources/4568

  11. Computational Nanoscience, Pop-Quiz Solutions

    15 May 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

    The solutions to the pop-quiz are given in this handout.University of California, Berkeley

    http://nanohub.org/resources/4570

  12. Dynamics of Quantum Fluids: Path integral and Semiclassical Methods

    21 May 2008 | Online Presentations | Contributor(s): Nancy Makri

    The 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...

    http://nanohub.org/resources/4584

  13. 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

  14. Edmund Moses Ndip

    http://nanohub.org/members/14341

  15. Energy and Nanoscience A More Perfect Union

    29 Mar 2009 | Online Presentations | Contributor(s): Mark A. Ratner

    Huge problems of energy and sustainability confront the science/engineering community, mankind, and our planet. The energy problem comes in many dimensions, including supply, demand, conservation,...

    http://nanohub.org/resources/6554

  16. Excellence in Computer Simulation

    19 Dec 2007 | Workshops | Contributor(s): Mark Lundstrom, Jeffrey B. Neaton, Jeffrey C Grossman

    Computational science is frequently labeled as a third branch of science - equal in standing with theory and experiment, and computational engineering is now an essential component of technology...

    http://nanohub.org/resources/3617

  17. Exploring Physical and Chemical control of molecular conductance: A computational study

    31 Jan 2008 | Online Presentations | Contributor(s): Barry D. Dunietz

    http://nanohub.org/resources/3945

  18. 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

  19. Finite Size Scaling and Quantum Criticality

    09 May 2007 | Online Presentations | Contributor(s): Sabre Kais

    The study of quantum phase transitions, which are driven by quantum fluctuations as a consequence of Heisenberg's uncertainty principle, continues to be of increasing interest in the fields...

    http://nanohub.org/resources/2663

  20. From Research to Learning in Chemistry through Visualization and Computation

    17 May 2007 | Online Presentations | Contributor(s): Eric Jakobsson

    Modern chemistry research and high school chemistry education are separated by institutional and geographical boundaries. As such, much of secondary chemistry education is still based on the...

    http://nanohub.org/resources/2725

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.