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3 min. Research Talk: The Exciton Spectra Simulator of Photosynthetic Protein-pigment Complex
04 Feb 2019 | | Contributor(s):: Qifeng Chen
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...
Searle Aichelle Santos Duay
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...
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...
07 Jun 2017 | Datasets | Contributor(s):
Robert Radcliffe Gotwals
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...
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.
ALDO JAVIER GUZMAN DUXTAN
[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...
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.