-
A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles
Lukas Wittmann, Christian Erik Selzer, Stefan Grimme. A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles. Chemical Science. 2025; Chemical Science; vol. 16(48); pp. 22976-22995. Continue reading »
-
Extension of the D3 and D4 London dispersion corrections to the full actinides series
L. Wittmann, I. Gordiy, M. Friede, B. Helmich-Paris, S. Grimme, A. Hansen, and M. Bursch. Extension of the D3 and D4 London dispersion corrections to the full actinides series. Phys. Chem. Chem. Phys. 2024. Abstract Efficient dispersion corrections are an indispensable component of modern density functional theory, semi-empirical quantum mechanical, and even force field methods. In this work, we extend the well established D3 and D4 London dispersion corrections to the full actinides series,… Continue reading »
-
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 of the cyanine dye Cy3), both representing important fluorophores frequently used for the labeling of biomolecules (proteins, nucleic acids)… Continue reading »
-
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 used to create adiabatic-connection-derived global double-hybrid functionals employing spin-opposite-scaled MP2. The 0-DH, CIDH, QIDH, and 0-2 type double-hybrid functionals… Continue reading »
-
Molecular Dynamics Simulator
Introduction This is a molecular dynamics simulator I programmed in Fortran in order to understand MD in more detail. Periodic boundary conditions, energy minimizer, thermostat and barostat, as well as a correct physical scale and forcefields for the noble gasses are already implemented and working well. Future steps might include parallelization of the calculation of particle interactions and maybe introducing electrostatics and more complex molecules like water. Github Molecular dynamics simulator I programmed in… Continue reading »
-
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 lattice calculator and visualizer in 2D and 3D. This project aims to just implement the transformation of 2D surface… 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.