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 …

In this work, we present a general route to hybrid Quantum Mechanics/Molecular Mechanics
(QM/MM) Molecular Dynamics for complex systems using a polarizable embedding. We …

QM/MM calculations of electronic excitations with diffuse basis sets often have large errors
due to spill-out of electrons from the quantum subsystem. The Pauli repulsion of the …

Horseradish peroxidase (HRP) is an enzyme that oxidizes pollutants from wastewater. A
previous report indicated that peroxidases can have an enhancement in initial enzymatic …

Long-range electrostatic effects are fundamental for describing chemical reactivity in the
condensed phase. Here, we present the methodology of an efficient quantum …

The word “sequence” is perhaps the most likely to be named next to “nucleic acids” in any
word-association game related to science. However, there are many examples of natural …

Long-range electrostatic effects are fundamental for describing chemical reactivity in the
condensed phase. Here, we present the methodology of an efficient quantum …

Ion mobility–mass spectrometry (IM-MS) is fundamentally a separation technique that can be
used in the same manner as solution-phase chromatography (LC), with numerous analytical …

An accurate first-principles treatment of complex systems, such as surfaces, continues to be
a major challenge in computational chemistry. A popular approach to treat such systems is …

A pseudoatoms approach was proposed for combined quantum mechanics and molecular
mechanics (QM/MM) calculations of polypeptide to ensure that each amino acid residue was …