Through incremental change, Nature reworks and repurposes its functional machinery. In
this way, proteins that photochemically repair DNA by moving protons and electrons have a …

In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …

The quantum mechanical treatment of both electrons and protons in the calculation of
excited state properties is critical for describing nonadiabatic processes such as …

ABSTRACT In pre-Born–Oppenheimer (pre-BO) theory a molecule is considered as a
quantum system as a whole, including the electrons and the atomic nuclei on the same …

The any particle molecular orbital (APMO) approach extends regular electronic structure
methods to study atomic and molecular systems in which electrons and other particles are …

Multicomponent quantum chemical methods seek to include nuclear quantum effects of
select nuclei in quantum chemistry calculations by not invoking the Born–Oppenheimer …

Multicomponent density functional theory (DFT) allows the consistent quantum mechanical
treatment of both electrons and nuclei. Recently the epc17 electron-proton correlation …

In an ultrastrong magnetic field, with field strength B≈ B 0= 2.35× 10 5 T, molecular structure
and dynamics differ strongly from that observed on the Earth. Within the Born–Oppenheimer …

Multicomponent systems are defined as chemical systems that require a quantum
mechanical description of two or more different types of particles. Non-Born–Oppenheimer …

The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on
the same level as the electrons and includes nonadiabatic effects between the electrons and …