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Name: Sebastian Dechert
Type: User
Name: Sebastian Dechert
Type: User
A collection of Alfred workflows
Easily calibrate Mößbauer (MB) spectra
Ciflord2 is a console application that can manipulate CIFs (Crystallographic Information Files) and generate (nice) tables from the CIF. The application philosophy is automation. User input should be as low as possible. Ciflord2 is compatible with CIFs generated by `SHELXL` program starting from SHELXL-97, though support for SHELXL-97 is limited. The application is written in PureBasic.
Tables with selected bond lengths and angles from CIF (Crystallographic Information File)
Python 3 script for (hassle-free) fitting of Mößbauer (MB) spectra
Several MATLAB scripts
Plots IR spectra from from ORCA output files
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
Easily transfer selected states from ORCA output files into tables
Plots absorption spectra from from ORCA output files
Plots Mößbauer spectra from parameter files or ORCA output files
Calculation of radioactive decay using the Bateman equation.
Baseline correction, smoothing, processing and plotting of Raman spectra
TablemasterG2 generates (nice) "experimental data" tables from SHELXL generated CIFs (Crystallographic Information File). The program is written in PureBasic.
Calculates the geometry indices tau_4 and tau_5 from crystallographic information file (CIF)
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.
Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.
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