相关论文: Topological and AIM analyses beyond the Born-Oppen…

The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems…

The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently…

The concept of atoms in molecules (AIM) is one of the cornerstones of the structural theory of chemistry however, in contrast to the free atoms a comprehensive quantum mechanical theory of AIM has never been proposed. Currently the most…

The Structural theory of chemistry introduces chemical/molecular structure as a combination of relative arrangement and bonding patterns of atoms in molecule. Nowadays, the structure of atoms in molecules is derived from the topological…

In this contribution, pursuing our research program extending the atoms in molecules analysis into unorthodox domains, another key ingredient of the two-component quantum theory of atoms in molecules (TC-QTAIM) namely, the theory of…

This report is a primarily survey on the chemical nature of some exotic species containing the positively charged muon and the muonic Helium, i.e., the negatively charged muon plus helium nucleus, as exotic isotopes of hydrogen, using the…

It is customary to conceive the interactions of all the constituents of a molecular system, i.e. electrons and nuclei, as Coulombic. However, in a more detailed analysis one may always find small but non-negligible non-Coulombic…

Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…

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 footing. This approach is fundamentally different from the traditional quantum…

In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We…

Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…

Atomic properties such as partial charges or multipoles encode chemically meaningful information that can inform downstream molecular property prediction, but their evaluation as machine learning targets has been complicated by the absence…

The previously applied independent atom model (IAM) for highly charged ion-molecule collisions which implemented the suppression of multiple ionization and capture on the basis of geometric overlaps of cross-sectional areas representing…

We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…

Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…

Molecular quantum magnets adsorbed on surfaces exhibit rich spin and orbital excitations that can be probed by scanning tunneling microscopy with inelastic electron tunneling spectroscopy (STM-IETS). However, the quantitative extraction of…

The quantum theory of atoms in molecules (QTAIM) gives access to well-defined local atomic energies. Due to their locality, these energies are potentially interesting in fitting atomistic machine learning models as they inform about…

A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…

Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…

We review the simple linear muffin-tin orbital method in the atomic-spheres approximation and a tight-binding representation (TB-LMTO-ASA method), and show how it can be generalized to an accurate and robust Nth order muffin-tin orbital…