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Simulators can produce all sorts of numbers, but the numbers themselves aren't terribly meaningful until they are put into context by visualization techniques. For example, the coordinates of the various atoms in a molecule don't readily convey the shape of the molecule, but once those coordinates are loaded into VMD, the the resulting picture conveys not only the shape of the molecule, but other important properties as well.
Learn more about visualization techniques from the resources on this site, listed below.
Add Rappture to Your Software Development - Learning Module
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01 Nov 2005 | | Contributor(s):: Michael McLennan
This series is a set of presentations formerly known as a "Learning Module." The presentations are meant to be viewed in sequence to get a full understanding of the topic. Please click on the following links in order to access each of the presentations in sequence. Overview Wrapping...
AIDA: A tool for exhaustive enumeration of solutions to the quantized Frank-Bilby equation
05 Jan 2018 | | Contributor(s):: Ali Sangghaleh, Michael J. Demkowicz
We present a tool called Arrangement of Interface Dislocation Arrays (AIDA) for enumerating all dislocation networks that satisfy the quantized Frank-Bilby equation for any interface between cubic crystals with a single-atom basis, i.e. FCC/FCC, BCC/BCC, and FCC/BCC interfaces. The set of...
Bandstructure in Nanoelectronics
01 Nov 2005 | | Contributor(s):: Gerhard Klimeck
This presentation will highlight, for nanoelectronic device examples, how the effective mass approximation breaks down and why the quantum mechanical nature of the atomically resolved material needs to be included in the device modeling. Atomistic bandstructure effects in resonant tunneling...
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...
Computer Graphics Imagery for Motion Pictures and Commercial Advertising: The Achievement of Highly-Realistic Images
30 Jul 2011 | | Contributor(s):: Kenneth Torrance
The talk will review some of the underlying concepts from Radiation Heat Transfer that have now been implemented in synthetic images. In many cases, researchers in graphics have created algorithms that are many times faster and more detailed than the engineering algorithms from which they were...
EDA Challenges in Nanoscale Design: A Synopsys Perspective
11 Apr 2006 | | Contributor(s)::
Rich Goldman gives an overview of the current state ofthe semiconductor and EDA (Electronic Design Automation) industry with aspecial focus on the impact of nanometer scale design on design tools andthe economics of the industry.
Electron and Ion Microscopies as Characterization Tools for Nanoscience and Nanotechnology
27 Feb 2006 | | Contributor(s):: Eric Stach
This tutorial presents a broad overview of the basic physical principles of techniques used in scanning electron microscopy (SEM), as well as their application to understanding processing/structure/property relationships in nanostructured materials. Special emphasis is placed on the capabilities...
Electron Density in a Nanowire
30 Jan 2011 | | Contributor(s):: Gerhard Klimeck, Saumitra Raj Mehrotra
Electron Density in a circular Silicon nanowire transistor.
Electrons in Two Dimensions: Quantum Corrals and Semiconductor Microstructures
04 Dec 2007 | | Contributor(s):: Eric J. Heller
The images generated by a scanning tunneling microscope are iconic. Some of the most famous are Don Eigler’s quantum corrals, which reveal not only the guest atoms on a surface but especially the interference patterns of electrons shuttling back and forth along the surface. To understand the...
Embedding science and technology education into students' lifestyles and technology choices
06 Dec 2005 | | Contributor(s):: Krishna Madhavan
Learning experiences of the future will be multi-sensory, engage technologies and significant computational power continuously and invisibly, and will be completely engaging. The emergence of highly cross-disciplinary fields like nanoscale science and technology, bioinformatics, and...
Engineering Nanomedical Systems
06 Mar 2006 | | Contributor(s):: James Leary
This tutorial discusses general problems and approaches to the design of engineered nanomedical systems. One example given is the engineering design of programmable multilayered nanoparticles (PMNP) to control a multi-sequence process of targeting to rare cells in-vivo, re-targeting to...
Enhancing Web-Based Three-Dimensional Visualization of Scientific Data
21 Apr 2004 | | Contributor(s):: Kwame Osei - Wusu
2003 SURI Conference Proceedings
Exploring Electron Transfer with Density Functional Theory
11 Jun 2006 | | Contributor(s)::
This talk will highlight several illustrative applications of constrained density functionaltheory (DFT) to electron transfer dynamics in electronic materials. The kinetics of thesereactions are commonly expressed in terms of well known Marcus parameters (drivingforce, reorganization energy and...
Exploring Materials Properties with Nanomaterial Mechanics Explorer Structure Files
24 Mar 2016 | | Contributor(s):: Tanya Faltens
This document describes how to generate and download simulation output files from the Nanomaterial Mechanics Explorer on nanoHUB and view them locally using OVITO.This can be particularly useful for more advanced manipulations of the trajectory files, and for sharing files with others, such as...
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...
First Principles-based Atomistic and Mesoscale Modeling of Materials
01 Dec 2005 | | Contributor(s):: Alejandro Strachan
This tutorial will describe some of the most powerful and widely used techniques for materials modeling including i) first principles quantum mechanics (QM), ii) large-scale molecular dynamics (MD) simulations and iii) mesoscale modeling, together with the strategies to bridge between them....
First Principles-Based Modeling of materials: Towards Computational Materials Design
20 Apr 2006 | | Contributor(s):: Alejandro Strachan
Molecular dynamics (MD) simulations with accurate, first principles-based interatomic potentials is a powerful tool to uncover and characterize the molecular-level mechanisms that govern the chemical, mechanical and optical properties of materials. Such fundamental understanding is critical to...
From Research to Learning in Chemistry through Visualization and Computation
17 May 2007 | | 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 periodic table instead of the computational methods that drive current chemistry research. In this talk,...
High-Resolution, High-Speed 3D Imaging and Applications
19 Jul 2017 | | Contributor(s):: Song Zhang
How Can Your Educational Modules Contain Interactive Online Simulation?
28 Feb 2005 | | Contributor(s):: Gerhard Klimeck
The Network for Computational Nanotechnology (NCN) is a multi-university, NSF-funded initiative with a mission to lead in research, education, and outreach to students and professionals, while at the same time deploying a unique web-based cyber-infrastructure to serve the nation''s National...