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Novel EM Nanoscale Techniques
27 Nov 2017 | | Contributor(s):: Brian Demczyk
Describes unconventional use of conventional techniques (SAD,CBED, HREM and Fourier analysis) to elucidate hard-to-access structural information at the nano scale.
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Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?
14 Aug 2017 | | Contributor(s):: Hanjing Xu, Pradeep Kumar Gurunathan
Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions...
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Monte Carlo Simulation (Mark Asta)
17 Jan 2017 |
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kinetic Monte Carlo Simulations (kMC)
25 Mar 2014 | | Contributor(s):: Jingyuan Liang, R. Edwin García, Ding-Wen Chung
kMC is a set of scientific libraries designed to deploy kinetic Monte Carlo simulations (kMC). kMC allows the user to intuitively generate single component crystal lattices to simulate, post process, and visualize the kinetic Monte Carlo-based dynamics of materials.Philosophically, kMC was...
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Lecture 7: Initialization and Equilibrium
05 Jan 2010 | | Contributor(s):: Ashlie Martini
Topics:Initial positionsInitial velocitiesEvaluating equilibrium