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Extension of the D3 and D4 London dispersion corrections to the full actinides series
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L. Wittmann, I. Gordiy, M. Friede, B. Helmich-Paris, S. Grimme, A. Hansen, and M. Bursch. Extension of the D3 and […] Continue reading »
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Characterization of Fluorescent Dyes Frequently Used for Bioimaging: Photophysics and Photocatalytical Reactions with Proteins
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N. Archipowa, L. Wittmann, J. Köckenberger, F. J. Ertl, J. Gleixner, M. Keller, M. R. Heinrich, R. J. Kutta, Characterization […] Continue reading »
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r²SCAN-Based Double-Hybrid Functionals
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L. Wittmann, H. Neugebauer, S. Grimme, M. Bursch, Dispersion-Corrected r²SCAN Based Double-Hybrid Functionals. J. Chem. Phys. 2023, 159 (22), 224103. […] Continue reading »
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Molecular Dynamics Simulator
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Introduction This is a molecular dynamics simulator I programmed in Fortran in order to understand MD in more detail. Periodic […] Continue reading »
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Reciprocal Lattice Calculator And Visualizer In 2D And 3D
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Simple Python program for calculation and visualization of 2d and 3d reciprocal space Motivation While working with spectroscopic methods to […] Continue reading »
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Gray-Scott Model
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Introduction The Gray-Scott model is a rather simple reaction, but can create very interesting patterns and visualisatins, reminiscent of those […] Continue reading »
Lukas Wittmann
I'm a passionate theoretical scientist who finds joy in developing theories and algorithms that try to capture the complex physical nature of chemistry.