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 …

Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …

In the first part of this report experimental results are discussed which focus onto the
importance of hydrogen atoms in the interaction of imidazolium-based ionic liquids. These …

The nuclear-electronic orbital (NEO) method treats all electrons and specified nuclei,
typically protons, quantum mechanically on the same level with molecular orbital …

The intermediate bond forces in ionic liquids are investigated from static quantum chemical
calculations at various methods and two basis sets. The experimentally observed red-shift of …

We present the methodology and applications of multicomponent molecular orbital
(MC_MO) method, which can take into account of the quantum effect of light particles, such …

We review a recent development in a rigorous non‐Born–Oppenheimer method, ie, nuclear
orbital plus molecular orbital (NOMO) method, which determines the nuclear and electronic …

A method that includes explicit electron− proton correlation directly into the nuclear−
electronic orbital self-consistent-field framework is presented. This nuclear− electronic …

Multicomponent density functional theory (DFT) has many practical advantages for
incorporating nuclear quantum effects into quantum chemistry calculations. Within the …