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

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

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 …

Multicomponent methods seek to treat select nuclei, typically protons, fully quantum
mechanically and equivalent to the electrons of a chemical system. In such methods, it is …

We recently extended the electron propagator theory to any type of quantum species based
in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E …

Computational studies have shown that one or more positrons can stabilize two repelling
atomic anions through the formation of two-center positronic bonds. In the present work, we …

We report positron binding energies (PBEs) for the 20 standard amino acids in the global
minimum, hydrogen-bonded, and zwitterionic forms. The calculations are performed at the …

More attention needs to be drawn to the high application value of the gasification reaction
between carbonaceous materials and water in industry. In this study, density functional …

A practical, accurate, and cost-and implementation-free method (ΔMP2-SOS (IP)) for the
calculation of vertical ionization potentials is proposed. The simple method is based on a …