Tags: molecular simulations

All Categories (1-20 of 31)

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

    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

  2. Thomas A Manz

    Tom Manz is a Chemical & Materials Engineering faculty at New Mexico State University. His research group develops new computational chemistry methods and physical interaction models. He is the...

    https://nanohub.org/members/222347

  3. Dibya Prakash Rai

    https://nanohub.org/members/187116

  4. Abdullah Arafat

    https://nanohub.org/members/174451

  5. Marius Stan

    https://nanohub.org/members/156713

  6. Zanti Giuseppe

    Ph.D. Physical Chemistry 2012

    https://nanohub.org/members/152017

  7. Hina Fakirabhai Badgujar

    https://nanohub.org/members/140155

  8. Andrew Ferguson

    https://nanohub.org/members/84967

  9. Quasicontinuum Method

    17 May 2012 | | Contributor(s):: Ron Earle Miller, Ellad B Tadmor

    Coupled molecular statics and finite element simulation of deformation in crystalline solids

  10. Dan Karls

    https://nanohub.org/members/55419

  11. Valence Shell Electron Pair Repulsion simulator

    06 Dec 2009 | | Contributor(s):: Baudilio Tejerina

    This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.

  12. Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.

    04 May 2009 | | Contributor(s):: Baudilio Tejerina, George C. Schatz

    This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with molecules such as pyridine. The reactivity of the...

  13. Chunyu Li

    https://nanohub.org/members/34504

  14. MSE 597G Lecture 4: Interatomic potentials I

    14 Nov 2008 | | Contributor(s):: Alejandro Strachan

    Interatomic potentials: pairwise potentials.

  15. MSE 597G An Introduction to Molecular Dynamics

    13 Nov 2008 | | Contributor(s):: Alejandro Strachan

    The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify with a few applications applications. The series also includes a tutorial on the nanoMATERIALS...

  16. Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit

    13 Nov 2008 | | Contributor(s):: Alejandro Strachan

    A quick demostration of the nanoHUB tool: nano-Materials Simulation Toolkit.

  17. MSE 597G Lecture 5: Interatomic potentials II

    13 Nov 2008 | | Contributor(s):: Alejandro Strachan

    Embedded atom model for metals,Three body terms for semiconductors: Stillinger-Weber,Electrostatics and Covalent interactions.

  18. MSE 597G Lecture 6: Interatomic potentials III

    12 Nov 2008 | | Contributor(s):: Alejandro Strachan

    Reactive force fields,Parameterization of interatomic potentials

  19. MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations

    12 Nov 2008 | | Contributor(s):: Alejandro Strachan

    Thermostats and barostats,Linear methods for energy and force calculations,Coarse graining or mesodynamics,Validation and Verification.

  20. 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.