Tags: computational chemistry

All Categories (81-100 of 135)

  1. Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics

    Online Presentations | 07 Apr 2015 | Contributor(s):: Alejandro Strachan

    Presentation slides with embedded videos are available for download. Please see the Support Docs tab.

  2. MSE 498 Lesson 18: CALPHAD

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  3. MSE 498 Lesson 19: CALPHAD

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  4. MSE 498 Lesson 4: bash and MATLAB

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  5. MSE 498 Lesson 5: MATLAB

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  6. MSE 498 Lesson 6: DFT

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  7. MSE 498 Lesson 7: DFT

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  8. MSE 498 Lesson 8: DFT

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  9. MSE 498 Lesson 9: DFT

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  10. MSE 498 Lesson 1: CMSE

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  11. MSE 498 Lesson 2: bash

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  12. MSE 498 Lesson 3: bash

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

  13. Mathematics of Ions in Channels and Solutions: Stochastic Derivations, Direct, Variational and Inverse Solutions that fit Data

    Online Presentations | 05 Feb 2014 | Contributor(s):: Bob Eisenberg

    Literally thousands of biologists study the properties of channels in experiments every day. My collaborators and I have shown how the relevant equations can be derived (almost) from stochastic differential equations, and how they can be solved in inverse, variational, and direct problems using...

  14. Kapil Adhikari

    https://nanohub.org/members/91449

  15. ALDO JAVIER GUZMAN DUXTAN

    soy un profesional químico con especialidad en química inorgánica. Actualmente soy docente asociado a dedicación exclusiva e investigador en el Laboratorio de Química Cuántica y Nuevos Materiales...

    https://nanohub.org/members/91073

  16. [Illinois] PHYS466 2013: Atomic Scale Simulations

    Courses | 06 Feb 2013 | Contributor(s):: David M. Ceperley

    Application of Monte Carlo and Molecular Dynamics techniques in primarily classical simulations to understand and predict properties of microscopic systems in materials science, physics, biology, and chemistry. Numerical algorithms, connections between simulation results and real properties of...

  17. Olga Dmitrenko

    https://nanohub.org/members/71663

  18. Nicolas Torres

    https://nanohub.org/members/68656

  19. Luke Anthony Burke

    https://nanohub.org/members/66557

  20. Mario Treviño

    https://nanohub.org/members/64325