Tags: computational chemistry

All Categories (1-20 of 47)

  1. 3 min. Research Talk: The Exciton Spectra Simulator of Photosynthetic Protein-pigment Complex

    04 Feb 2019 | | Contributor(s):: Qifeng Chen

  2. 3 min. Research Talk: Computational Catalysis - Creating a User-Friendly Tool for Research and Education

    31 Jan 2019 | | Contributor(s):: Kevin Greenman

    Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...

  3. Yuriy Snyder

    https://nanohub.org/members/218827

  4. Searle Aichelle Santos Duay

    https://nanohub.org/members/191833

  5. James Kubicki

    Kubicki is a 2016 Interdisciplinary Research (IDR) Fellow responsive to the Office of Research and Sponsored Projects as well as the Office of the Provost. As an IDR Fellow, he will form a research...

    https://nanohub.org/members/191499

  6. Frank Schuhmacher

    In 1987 graduated shortened training as a physics laboratorywith special distinction.Then work as a physics laboratory at Hoechst AG. Subsequently, a study of the physical technology.Working as an...

    https://nanohub.org/members/188874

  7. NNCI Modeling/Simulation Tools List

    24 Jul 2017 | Datasets | Contributor(s):

    By NNCI Computation

    NNCI Modeling/Simulation Tools List provides a collective inventory of modeling and simulation resources and capabilities across NNCI sites and includes helpful information such as a point of...

    https://nanohub.org/publications/172/?v=2

  8. Forces That Govern Life: On the Way to Understanding Intermolecular Interactions

    20 Jul 2017 | | Contributor(s):: Lyudmila V. Slipchenko

    This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing non-covalent interactions. The absence of fitted parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and...

  9. NNCI Modeling/Simulation Tools List

    07 Jun 2017 | Datasets | Contributor(s):

    By NNCI Computation

    NNCI Modeling/Simulation Tools List provides a collective inventory of modeling and simulation resources and capabilities across NNCI sites and includes helpful information such as a point of...

    https://nanohub.org/publications/172/?v=1

  10. Robert Radcliffe Gotwals

    https://nanohub.org/members/172027

  11. Aliaskei Bakavets

    https://nanohub.org/members/170620

  12. Molecular Modeling and Electronic Structure Calculations

    01 May 2017 | | Contributor(s):: George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden

    This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool can...

  13. Fazel Shojaei

    https://nanohub.org/members/124276

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

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

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

  15. Kapil Adhikari

    https://nanohub.org/members/91449

  16. ALDO JAVIER GUZMAN DUXTAN

    https://nanohub.org/members/91073

  17. [Illinois] PHYS466 2013: Atomic Scale Simulations

    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...

  18. Olga Dmitrenko

    https://nanohub.org/members/71663

  19. Nicolas Torres

    https://nanohub.org/members/68656

  20. Chemistry of Transition Metal Alloy Nanoparticles with Desired Phase Properties

    20 Jun 2011 | | 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 chemistry with experimental work.