Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure

12 Sep 2011 | Online Presentations | Contributor(s): Adri van Duin

This lecture will describe how the traditional, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it …

https://nanohub.org/resources/11774

Mesoscopic Simulations of Nitromethane

22 Sep 2011 | Online Presentations | Contributor(s): Jean-Bernard Maillet

We present recent developments on the dissipative particle model that allow simulating the physico-chemical behavior of a molecular material at the mesoscale level. Several ingredients have been …

https://nanohub.org/resources/12037

OPV: First Principles Studies of the Electronic Structure of Organic Solids and Interfaces

31 Jan 2011 | Online Presentations | Contributor(s): Sahar Sharifzadeh

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both …

https://nanohub.org/resources/10488

Ripples and Warping of Graphene: A Theoretical Study

08 Jun 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked …

https://nanohub.org/resources/9010

Tutorial 1: Atomistic Material Science - ab initio simulations of materials

03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and …

https://nanohub.org/resources/11917

Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

https://nanohub.org/resources/11918

Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I

14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and …

https://nanohub.org/resources/9683

Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up. “Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective to …

https://nanohub.org/resources/9684

[Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science

20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin

Title: Advances in first-principles computational materials science Subtitle: Things we can calculate now, that we couldn't when I was in grad school. The capability to rationally design new …

https://nanohub.org/resources/15919