Search Results for "j-interop"
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Showing 13 open source projects for "j-interop"
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Hex
Hydrogen-Electron Collisions
...Several more solvers are being developed right now - namely the second order of Born approximation for use in Born subtraction and the intermediate energy regime, and the relativistic variant of ECS for solution of (n,l,j,m,σ) ⟶ (n',l',j',m',σ') transitions. -
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Matrix Product State (MPS) Simulations
Numerical routines for variational matrix product state simulations.
...We offer various time evolution methods with an emphasis on the support of long-range interactions through the matrix product state formalism. For more algorithms, see the list of features below. Please cite "M. L. Wall and L. D. Carr, New J. Phys. 14, 125015 (2012)" and "D. Jaschke, M. L. Wall, and L. D. Carr, Computer Physics Communications 225, 59–91 (2018)" if your publication involves OSMPS. -
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htcontrol
controls high-temperature single-crystal XRD experiments using IPDSII
...htcontrol is written in Perl and runs on a cygwin platform to be installed on the WinXP/10 host. Data collections are performed with Stoe's WinXpose (>=1.7.3) via the non-interactive XML interface. For details see: J. Appl. Crystallogr. 42(1), 140-142, DOI:10.1107/S0021889808035607 -
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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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10
OFR Analysis Tool
For the analysis of output data from the OFR method
...OFR-AT is a fast and convenient program for analyzing large output data files from the OFR method, and returns the information necessary to quickly and easily calculate the PMF and D(z) in a spreadsheet. The software is described in detail in the following article: J. Comp. Phys., 231(11): 4355-4364. -
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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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