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Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

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Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

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Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials

Solvation of Palladium Clusters in an Ionic Liquid: A QM/MM Molecular Dynamics Study

QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S

turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin

Charge trapping in substoichiometric germanium oxide

The solvent shell structure of aqueous iodide: X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations

Developing Improved Charge Sets for the Modeling of the KcsA K+ Channel Using QM/MM Electrostatic Potentials