Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear–electronic orbital method
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 …
mechanically with either density functional theory or wave function based methods. In …
The any particle molecular orbital approach: A short review of the theory and applications
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 …
methods to study atomic and molecular systems in which electrons and other particles are …
Multicomponent density functional theory: Impact of nuclear quantum effects on proton affinities and geometries
Nuclear quantum effects such as zero point energy play a critical role in computational
chemistry and often are included as energetic corrections following geometry optimizations …
chemistry and often are included as energetic corrections following geometry optimizations …
Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework
The nuclear-electronic orbital (NEO) method treats all electrons and specified nuclei,
typically protons, quantum mechanically on the same level with molecular orbital …
typically protons, quantum mechanically on the same level with molecular orbital …
LOWDIN: The any particle molecular orbital code
LOWDIN is a computational program that implements the Any Particle Molecular Orbital
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
Calculation of positron binding energies using the generalized any particle propagator theory
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 …
in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E …
Calculation of positron binding energies of amino acids with the any-particle molecular-orbital approach
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 …
minimum, hydrogen-bonded, and zwitterionic forms. The calculations are performed at the …
A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator
We have recently extended the electron propagator theory to the treatment of any type of
particle using an Any-Particle Molecular Orbital (APMO) wavefunction as reference state …
particle using an Any-Particle Molecular Orbital (APMO) wavefunction as reference state …
Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique
A simple modification of the quasiparticle second order electron propagator (EP2) method
based on the spin-component-scaled technique is proposed. In this new approach, the …
based on the spin-component-scaled technique is proposed. In this new approach, the …
A comprehensive theoretical study of positron binding and annihilation properties of hydrogen bonded binary molecular clusters
D Yoshida, Y Kita, T Shimazaki… - Physical Chemistry …, 2022 - pubs.rsc.org
We studied the positron binding and annihilation of hydrogen bonded binary molecular
clusters containing small inorganic molecules such as water, hydrogen fluoride, ammonia …
clusters containing small inorganic molecules such as water, hydrogen fluoride, ammonia …