Zobrazeno 1 - 10
of 221
pro vyhledávání: '"Shahbazian, Shant"'
Publikováno v:
Physical Review B 108 (2023) 245155
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation functionals. He
Externí odkaz:
http://arxiv.org/abs/2310.02397
In [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) for crystals/molecules containing positively charged muons. In order to
Externí odkaz:
http://arxiv.org/abs/2309.03345
Publikováno v:
Physical Chemistry Chemical Physics 25 (2023) 29531
The nature of the newly proposed two-positron bond in (PsH)2, which is composed of two protons, four electrons and two positrons, is considered in this contribution. The study is done at the multi-component-Hartree-Fock (MC-HF) and the Diffusion Mont
Externí odkaz:
http://arxiv.org/abs/2306.12899
Autor:
Goli, Mohammad, Shahbazian, Shant
Publikováno v:
Physical Chemistry Chemical Physics 25 (2023) 5718
The proton between the two oxygen atoms of the malonaldehyde molecule experiences an effective double-well potential in which the proton wavefunction is delocalized between the two wells. Herein we employed the state-of-the-art multi-component quantu
Externí odkaz:
http://arxiv.org/abs/2205.12090
Autor:
Shahbazian, Shant
Publikováno v:
Comprehensive Computational Chemistry 2 (2024) 69-81
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 satisfactory
Externí odkaz:
http://arxiv.org/abs/2204.09604
Autor:
Goli, Mohammad, Shahbazian, Shant
Publikováno v:
J. Chem. Phys. 156 (2022) 044104
It is well-known experimentally that the positively-charged muon and the muonium atom may bind to molecules and solids, and through muon$'$s magnetic interaction with unpaired electrons, valuable information on the local environment surrounding the m
Externí odkaz:
http://arxiv.org/abs/2111.00475
Autor:
Shahbazian, Shant
Publikováno v:
Book: Advances in Quantum Chemical Topology Beyond QTAIM (2023)
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 composed o
Externí odkaz:
http://arxiv.org/abs/2109.15008
Autor:
Goli, Mohammad, Shahbazian, Shant
Publikováno v:
ChemPhysChem 20 (2019) 831
Recently it has been proposed that the positron, the anti-particle analog of the electron, is capable of forming an anti-matter bond in a composite system of two hydride anions and a positron [Angew. Chem. Int. Ed. 57, 8859 (2018)]. In order to dig i
Externí odkaz:
http://arxiv.org/abs/1902.02987
Autor:
Goli, Mohammad, Shahbazian, Shant
Publikováno v:
Physical Chemistry Chemical Physics 20 (2018) 16749
Recently we have proposed an effective Hartree-Fock (EHF) theory for the electrons of the muonic molecules that is formally equivalent to the HF theory within the context of the Nuclear-Electronic Orbital theory [Phys. Chem. Chem. Phys. 20, 4466 (201
Externí odkaz:
http://arxiv.org/abs/1806.01025
Publikováno v:
Physical Chemistry Chemical Physics 20 (2018) 8802
A set of effective electronic-only Kohn-Sham (EKS) equations are derived for the muonic molecules (containing a positively charged muon), which are completely equivalent to the coupled electronic-muonic Kohn-Sham equations derived previously within t
Externí odkaz:
http://arxiv.org/abs/1803.02404