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 …

https://nanohub.org/resources/11434

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, …

https://nanohub.org/resources/6554

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

05 Jun 2008 | Online Presentations | 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 …

https://nanohub.org/resources/4726

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 …

https://nanohub.org/resources/4584

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 …

https://nanohub.org/resources/4143

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

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

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https://nanohub.org/resources/3945

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 …

https://nanohub.org/resources/3951

Perspectives on Computational Quantum Chemistry

20 Dec 2007 | Online Presentations | Contributor(s): Martin P. Head-Gordon

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 computational …

https://nanohub.org/resources/3726

Session 4: Discussion

20 Dec 2007 | Online Presentations

Discussion led by Mark Allendorf, Sandia National Laboratory.

https://nanohub.org/resources/3737

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 computational …

https://nanohub.org/resources/3701

MCW07 Electronic Level Alignment at Metal-Molecule Contacts with a GW Approach

05 Sep 2007 | Online Presentations | Contributor(s): Jeffrey B. Neaton

Most recent theoretical studies of electron transport in single-molecule junctions rely on a Landauer approach, simplified to treat electron-electron interactions at a mean-field level within density …

https://nanohub.org/resources/3094

MCW07 Modeling Charging-based Switching in Molecular Transport Junctions

23 Aug 2007 | Online Presentations | Contributor(s): Sina Yeganeh, Misha Galperin, Mark A. Ratner

We will discuss several proposed explanations for the switching and negative differential resistance behavior seen in some molecular junctions. It is shown that a proposed polaron model is …

https://nanohub.org/resources/3076

The basics of quantum Monte Carlo

15 Jun 2007 | Online Presentations | Contributor(s): Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton

Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. I explain quantum Monte Carlo in a way that should be accessible to someone who is somewhat familiar …

https://nanohub.org/resources/2816

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 periodic …

https://nanohub.org/resources/2725

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 of …

https://nanohub.org/resources/2663