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INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations

Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase

Deciphering the Chemical Basis of Fluorescence of a Selenium-Labeled Uracil Probe when Bound at the Bacterial Ribosomal A-Site

Influence of the Environment on Shaping the Absorption of Monomeric Infrared Fluorescent Proteins

Q-Force: Quantum Mechanically Augmented Molecular Force Fields

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)(3)(Dmp)(His124)(Trp122)]+ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study

PySurf: A Framework for Database Accelerated Direct Dynamics

Singlet fission in tetracene: An excited state analysis

Light-Induced Mechanistic Divergence in Gold(I) Catalysis: Revisiting the Reactivity of Diazonium Salts

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