Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W. Quantum Mechanics/Molecular Mechanics Dual Hamiltonian Free Energy Perturbation. The Journal of Chemical Physics 2013, 139, 064105/1–064105/11.

Crespo-Otero, R.; Bravo-Rodriguez, K.; Roy, S.; Benighaus, T.; Thiel, W.; Sander, W.; Sánchez-García, E. Interactions of Aromatic Radicals with Water. ChemPhysChem 2013, 14, 805–811.

Benighaus, T.; Thiel, W. Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2011, 7, 238–249.

Altarsha, M.; Benighaus, T.; Kumar, D.; Thiel, W. Coupling and Uncoupling Mechanisms in the Methoxythreonine Mutant of Cytochrome P450cam: A Quantum Mechanical/Molecular Mechanical Study. Journal of Biological Inorganic Chemistry 2010, 15, 361–372.

Altarsha, M.; Benighaus, T.; Kumar, D.; Thiel, W. How is the Reactivity of Cytochrome P450cam Affected by Thr252X Mutation? A QM/MM Study for X = Serine, Valine, Alanine, Glycine. Journal of the American Chemical Society 2009, 131, 4755–4763.

Altarsha, M.; Wang, D.; Benighaus, T.; Kumar, D.; Thiel, W. QM/MM Study of the Second Proton Transfer in the Catalytic Cycle of the D251N Mutant of Cytochrome P450cam. Journal of Physical Chemistry B 2009, 113, 9577–9588.

Benighaus, T.; Thiel, W. A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems. Journal of Chemical Theory and Computation 2009, 5, 3114–3128.

Benighaus, T.; Thiel, W. Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians. Journal of Chemical Theory and Computation 2008, 4, 1600–1609.

Benighaus, T. Boundary Potentials for Hybrid Quantum Mechanical/Molecular Mechanical Simulations of Solvated Biomolecules. PhD Thesis, Heinrich-Heine-Universität Düsseldorf, Düsseldorf, 2011.