Tags: molecular simulations

All Categories (1-20 of 43)

  1. Abdullah Arafat

    https://nanohub.org/members/174451

  2. Akshat Saraf

    Chemistry PhD Student at Georg August Universität GöttingenUsing computational chemistry to better inform electrochemical experiments

    https://nanohub.org/members/190860

  3. Andrew Ferguson

    https://nanohub.org/members/84967

  4. BioMOCA Suite

    04 Feb 2008 | | Contributor(s):: David Papke, Reza Toghraee, Umberto Ravaioli, Ankit Raj

    Simulates ion flow through a channel.

  5. BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation

    04 Jun 2008 | | Contributor(s):: Jayathi Murthy

    This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the upcoming year.

  6. Chunyu Li

    https://nanohub.org/members/34504

  7. CNDO/INDO

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

    Semi-empirical Molecular Orbital calculations.

  8. 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...

  9. Computing the Horribleness of Soft Condensed Matter

    19 Oct 2007 | | Contributor(s):: Eric Jakobsson

    A great triumph of computer simulations 40 years ago was to make the liquid state of matter understandable in terms of physical interactions between individual molecules. Prior to the first simulations of liquid argon and liquid water in the 1960's, there was no quantitatively rigorous molecular...

  10. Dan Karls

    https://nanohub.org/members/55419

  11. Dibya Prakash Rai

    https://nanohub.org/members/187116

  12. Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces

    31 Jan 2008 | | 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 the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including...

  13. Hina Fakirabhai Badgujar

    https://nanohub.org/members/140155

  14. How to create two element input file for Aluminum (Al) and Silicon carbide (SiC).

    Q&A|Closed | Responses: 1

    The tool is very useful for the generation of input script for the LAMMPS file. The tool uses the atomic masses of the individual crystal to generate the input structure. 

    How we...

    https://nanohub.org/answers/question/2344

  15. Jimmy Mangalam

    https://nanohub.org/members/77017

  16. LAMMPS Data-File Generator

    01 Aug 2017 | | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan

    The LAMMPS Data-File Generator generates LAMMPS data files to perform molecular dynamics simulations in LAMMPS using Dreiding or PCFF force field energy terms

  17. Marius Stan

    https://nanohub.org/members/156713

  18. Michele Visciarelli

    '''7/2004''': Maturità scientifica (High School Degree) from "Liceo Scientifico Gregorio RIcci Curbastro", Lugo (RA).'''12/2007''': Bachelors Degree in Electrical Engineering from "Alma Mater...

    https://nanohub.org/members/68352

  19. Microscale Ionic Wind for Local Cooling Enhancement

    26 Oct 2007 | | Contributor(s):: David B Go

    As the electronics industry continues to develop small, highly functional, mobile devices, new methods of cooling are required to manage the thermal requirements of the not only the chip but the entire system. Comfortable skin temperatures, small form factors, and limited power consumption are...

  20. MIT Atomic-Scale Modeling Toolkit

    15 Jan 2008 | | Contributor(s):: David Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley

    Tools for Atomic-Scale Modeling