Works Categories: Physics
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Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii
Lukas Wittmann, Miquel Garcia-Rates, Christoph Riplinger. Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii. Journal of Computational Chemistry. 2025; Journal of Computational Chemistry; vol. 46(11); article e70099.
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Characterization of Fluorescent Dyes Frequently Used for Bioimaging: Photophysics and Photocatalytical Reactions with Proteins
N. Archipowa, L. Wittmann, J. Köckenberger, F. J. Ertl, J. Gleixner, M. Keller, M. R. Heinrich, R. J. Kutta, Characterization of Fluorescent Dyes Frequently Used for Bioimaging: Photophysics and Photocatalytical Reactions with Proteins. J. Phys. Chem. B 2023, 127 (44), 9532–9542. Abstract Derivatives of the rhodamine-based dye 5-TAMRA (5-carboxy-tetramethylrhodamine) and the indocarbocyanine-type Cy3B (cyclized derivative…
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r²SCAN-Based Double-Hybrid Functionals
L. Wittmann, H. Neugebauer, S. Grimme, M. Bursch, Dispersion-Corrected r²SCAN Based Double-Hybrid Functionals. J. Chem. Phys. 2023, 159 (22), 224103. Abstract The regularized and restored semi-local meta-generalized gradient approximation (meta-GGA) exchange-correlation functional r²SCAN [J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208–8215 (2020)] is…
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Reciprocal Lattice Calculator And Visualizer In 2D And 3D
Simple Python program for calculation and visualization of 2d and 3d reciprocal space Motivation While working with spectroscopic methods to determine surface properties in the field of ultrafast electron dynamics, I wanted a tool to calculate and visualize real and reciprocal space unit cells and lattices in two and three dimensions. Github Real and reciprocal…
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Ѕaved as a favorite, I like your website!
Nett!
Sadly your github links are not actual links. It would be nice to check out your work at and to…