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PolymerXtal - Polymer Crystal Structure Generator and Analysis Software
15 Dec 2020 | | Contributor(s):: Tongtong Shen, Jessica Nash, Alejandro Strachan
PolymerXtal is a software designed to build and analyze molecular-level polymer crystal structures.
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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
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Sanda Moldovean
https://nanohub.org/members/221982
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Akshat Saraf
Chemistry PhD Student at Georg August Universität GöttingenUsing computational chemistry to better inform electrochemical experiments
https://nanohub.org/members/190860
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[Illinois] Molecular modeling of structure and salt-responsive morphology of polyelectrolyte-based materials
11 Dec 2015 | | Contributor(s):: Yaroslava G Yingling
In this talk, I will illustrate our recent progress in prediction of responsive morphologies of polyelectrolytes on the example of DNA- based materials. we used atomistic molecular dynamics simulations to determine the sequence, length, and solvent contributions on the persistence length of...
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[Illinois] Optimizing Physisorption of Biomolecules to Surfaces and Nanoparticles via Molecular Modeling
18 Nov 2015 | | Contributor(s):: Yaroslava G Yingling
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nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling
26 May 2015 | | Contributor(s):: Michael Fortunato, Lauren Abbott, Kyle E Hart, coray colina
Simulated polymerization, equilibration, and characterization of molecular models
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DrMohan L Verma
I want to learn ner tools for material characterization. Specially theoretical tools related to computational nanoscience. Solid state battery and other electrochemical device based materials are...
https://nanohub.org/members/95448
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Learning Module: Atomic Picture of Plastic Deformation in Metals
The main goal of this learning module is to introduce students to the atomic-level processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive...
https://nanohub.org/wiki/LearningModulePlasticityMD
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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.
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QC-Lab
14 Feb 2006 | | Contributor(s):: Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules