Search Results for "j-interop"
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9 projects for "j-interop" with 2 filters applied:
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A Suite of Programs implementing a fast approach to the Debye Function Analysis (DFA) of powder diffraction data from nanocrystalline and/or non-ordered materials. See J. Appl. Cryst. 2015, 48, 2026-2032
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AnalyzeNNLS
MRI Multiple Echo T2 Analysis
...Please reference: Bjarnason TA, Mitchell JR. JMR 206:200-4 (2010). Temporal Phase Correction included in version 2.5. If you use this functionality, please reference: Bjarnason TA, Laule C, Bluman J, Kozlowski P. JMR 232:22-31 (2013). -
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J-ICE stands for Jmol interface for crystallographic and electronic properties. Is an extension of the powerful, platform independent molecular visualizer Jmol, towards crystallographic and electronic properties. More info will be given soon.
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orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
...If you use orbkit in your work, please cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. Comput. Chem. 2016, DOI: 10.1002/jcc.24358. orbkit's documentation can be found at http://orbkit.github.io/ -
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piv_clustering
structural clustering of atomic trajectories based on PIV
...The output is a partitioning of the trajectory into a few structural clusters (i.e., sets of frames), allowing for simpler analysis and visualization. Please read and cite Gallet & Pietrucci, J. Chem. Phys. 139, 074101 (2013) -
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RaTrav
mean first passage times and node occupancies calculations
...Torchala, P. Chelminiak and P. A. Bates, 'Mean first-passage time calculations: comparison of the deterministic Hill's algorithm with Monte Carlo simulations', Eur. Phys. J. B 85, 116 (2012). -
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...Forcade, "Generating derivative structures from multilattices: Application to hcp alloys," Phys. Rev. B 80 014120 (July 2009) http://msg.byu.edu/papers/multi.pdf Gus L. W. Hart, Lance J. Nelson, and Rodney W. Forcade, "Generating derivative structures at a fixed concentration," Comp. Mat. Sci. 59 101-107 (March 2012) http://msg.byu.edu/papers/enum3.pdf
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ThoughtFlow-Sys is a new computer neuropsychological test developed in Python to study the verbal expression of thought flow, using a modification of Jung´s Word-Association Test. © 2008 - UNIFESP / Rodrigo C. Vertulo / Prof. Dr. Carlos J. R. Campos
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An analytical generalized Born model to calculate electrostatic solvation energy that accurately reproduces the linearized Poisson-Boltzmann equation. More about this method is explained in J. Phys. Chem. B, 111, 3055-3061 (2007).
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