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Journal of Chemical Information and Modeling|February 18, 2025
Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm StartYifan Wang, Lorenz Fleitmann, Lukas Raßpe-Lange, et al.Journal of Chemical Theory and Computation|November 18, 2015
Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulationsMalte Döntgen, Marie-Dominique Przybylski-Freund, Leif C Kröger, et al.Chemistryopen|March 3, 2021
Reaction Mechanisms and Rate Constants of Auto-Catalytic Urethane Formation and Cleavage ReactionsChristoph Gertig, Eric Erdkamp, Andreas Ernst, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|April 3, 2023
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition ProcessesLukas Krep, Felix Schmalz, Florian Solbach, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 13, 2022
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition ProcessesLukas Krep, Felix Schmalz, Florian Solbach, et al.Journal of Biotechnology|December 17, 2013
The effect of O-methylated flavonoids and other co-metabolites on the crystallization and purification of artemisininJohn O Suberu, Peyman Yamin, Kai Leonhard, et al.The Journal of Chemical Physics|June 5, 2026
Improved ab initio molecular dynamics-based vibrational spectroscopy for indirect hard modeling for bulk-phase vibrational spectroscopy using vibrational scaling and sampling diagnosticsRaja Armughan Ahmed, Akshdeep Singh, Marvin Kasterke, et al.Chirality|September 17, 2010
A hybrid process for chiral separation of compound-forming systemsLinzhu Gou, Simone Robl, Kai Leonhard, et al.Journal of Biomolecular Structure & Dynamics|August 23, 2021
Determining structure and action mechanism of LBF14 by molecular simulationFlorian Solbach, Austen Bernardi, Shivani Bansal, et al.Journal of the American Chemical Society|August 14, 2025
Solvation Free Energies of Anions: From Curated Reference Data to Predictive ModelsThomas Nevolianis, Jonathan W Zheng, Simon Müller, et al.Pageof 5