A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical–molecular-mechanical calculations

A hybrid quantum mechanical molecular mechanical method: Application to hydration free energy calculations

A hybrid quantum mechanical molecular mechanical ~QMMM! approach is used to study H3O , H2O, NH4 1 , NH3 , Cl , HCl, F, HF, CH3COO , CH3COOH, Ag 1 and glycine in both zwitterionic and nonzwitterionic forms in water. The free energies of hydration of these species are presented and are shown to compare favorably with experimental values. The difference in water– glycine interaction energy betwee...

Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules.

Biomolecular simulations with atomistic detail are often required to describe interactions with chemical accuracy for applications such as the calculation of free energies of binding or chemical reactions in enzymes. Force fields are typically used for this task but these rely on extensive parameterisation which in cases can lead to limited accuracy and transferability, for example for ligands ...

Asymptotic Completeness for a Renormalized Non-relativistic Hamiltonian in Quantum Field Theory: the Nelson Model

Quantum Mechanical Calculations of Photovoltaic and Photoelectronic Properties of Oligoselenophene/Fullerene BHJ Solar Cells

To model the active layer in the hetero-junction solar cells, the C60, C70, PC60BM, PCBDAN fullerenes as acceptor, and (OS)n=1) oligoselenophenes as donor were considered. The (OS)n=14/C60, (OS)n=14/C70, (OS)n=14/PC60BM, and (OS)n=14/PCBDAN blends as a model of the active layer in the BHJ solar cell were chosen, and the optoelectronic properties were studied. The calculated efficiency of these ...

Charge-dependent model for many-body polarization, exchange, and dispersion interactions in hybrid quantum mechanical/molecular mechanical calculations.

This work explores a new charge-dependent energy model consisting of van der Waals and polarization interactions between the quantum mechanical (QM) and molecular mechanical (MM) regions in a combined QMMM calculation. van der Waals interactions are commonly treated using empirical Lennard-Jones potentials, whose parameters are often chosen based on the QM atom type (e.g., based on hybridizatio...