The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

Nature has developed large groups of enzymatic catalysts with the aim to transfer substrates
into useful products, which enables biosystems to perform all their natural functions. As …

We present a general framework for the development of data-driven many-body (MB)
potential energy functions (MB-QM PEFs) that represent the interactions between small …

We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …

Density functional theory (DFT) has become a routine tool for the computation of electronic
structure in the physics, materials and chemistry fields. Yet the application of traditional DFT …

Photoinduced charge transfer (CT) excited states and their relaxation mechanisms can be
highly interdependent on the environment effects and the consequent changes in the …

The novel polarizable FQFμ force field is proposed and coupled to a quantum mechanical
(QM) SCF Hamiltonian. The peculiarity of the resulting QM/FQFμ approach stands in the fact …

We introduce an initial implementation of the LICHEM software package. LICHEM can
interface with Gaussian, PSI4, NWChem, TINKER, and TINKER–HP to enable QM/MM …