Tags: computational chemistry

Resources (1-20 of 31)

  1. Forces That Govern Life: On the Way to Understanding Intermolecular Interactions

    20 Jul 2017 | | Contributor(s):: Lyudmila V. Slipchenko

    This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing non-covalent interactions. The absence of fitted parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and...

  2. Molecular Modeling and Electronic Structure Calculations

    01 May 2017 | | Contributor(s):: George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden

    This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool can...

  3. Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics

    07 Apr 2015 | | Contributor(s):: Alejandro Strachan

    Presentation slides with embedded videos are available for download. Please see the Support Docs tab.

  4. [Illinois] PHYS466 2013: Atomic Scale Simulations

    06 Feb 2013 | | Contributor(s):: David M. Ceperley

    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 results and real properties of...

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

    20 Jun 2011 | | 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 chemistry with experimental work.

  6. ABINIT: First-Time User Guide

    09 Jun 2009 | | 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 the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

  7. Energy and Nanoscience A More Perfect Union

    29 Mar 2009 | | Contributor(s):: Mark 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, transportation, and storage. This overview will stress the nature of these problems, and offer a...

  8. Facio

    25 May 2008 | | 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 include:(1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks.(2) Manual fragmentation for the...

  9. Northwestern University Initiative for Teaching Nanoscience

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

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

  10. Theoretical Electron Density Visualizer

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

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

  11. Ionic Selectivity in Channels: complex biology created by the balance of simple physics

    05 Jun 2008 | | Contributor(s):: Bob Eisenberg

    An important class of biological molecules—proteins called ionic channels—conduct ions (like Na+ , K+ , Ca2+ , and Cl− ) through a narrow tunnel of fixed charge (‘doping’). Ionic channels control the movement of electric charge and current across biological membranes and so play a role in...

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

    21 May 2008 | | 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 fluids, some of which remain poorly understood. Recent advances in theory and methodology have...

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

    15 May 2008 | | 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 the mean field approximation. We describe briefly the Slater-Jastrow expansion of the wavefunction,...

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

    15 May 2008 | | 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 of a functional form for the wavefunction. The DMC approach is explained, and the fixed node...

  15. Computational Nanoscience, Pop-Quiz

    15 May 2008 | | 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 California, Berkeley

  16. Computational Nanoscience, Pop-Quiz Solutions

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

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

  17. UV/Vis Spectra simulator

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

    This tool computes molecular electronic spectra.

  18. Calculating Resonances Using a Complex Absorbing Potential

    13 Mar 2008 | | 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 computationally simple and efficient technique for calculating the complex Siegert energy of a resonance...

  19. CNDO/INDO

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

    Semi-empirical Molecular Orbital calculations.

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

    13 Feb 2008 | | 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 importance of the starting guess and how to find or generate good initial structures. We also briefly...