Correlation Effects in the Stopping Power of Multiply Charged Ions
Sign Up to like & getrecommendations! Published in 2018 at "Russian Physics Journal"
DOI: 10.1007/s11182-018-1240-x
Abstract: Corrections to polarization losses of the energy of multiply charged ions in condensed media, caused by recharge processes, are considered. Charge fluctuations lead to an additional correlation contribution to the stopping power of an ion.… read more here.
Keywords: multiply charged; stopping power; correlation; correlation effects ... See more keywords
Electronic and optical correlation effects in bulk gold: Role of spin–orbit coupling
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2018.e00360
Abstract: Abstract The modified Becke-Johnson exchange potential proposed by Tran and Blaha (TB-mBJ) is useful for accurate calculations of electronic band structures of solids. In this view, we used such potential together with spin–orbit coupling to… read more here.
Keywords: optical correlation; electronic optical; orbit coupling; spin orbit ... See more keywords
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c01610
Abstract: Macromolecular recognition and ligand binding are at the core of biological function and drug discovery efforts. Water molecules play a significant role in mediating the protein–ligand interaction, acting as more than just the surrounding medium… read more here.
Keywords: solvation correlation; water; thermodynamics; correlation effects ... See more keywords
Capturing Correlation Effects on Photoionization Dynamics.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00303
Abstract: A highly correlated combination of the equation-of-motion coupled cluster (EOM-CC) Dyson orbital and the multicentric B-spline time-dependent density functional theory (TDDFT)-based approach is proposed and implemented within the single-channel approximation to describe molecular photoionization processes.… read more here.
Keywords: photoionization dynamics; photoionization; capturing correlation; effects photoionization ... See more keywords
Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials
Sign Up to like & getrecommendations! Published in 2021 at "npj Computational Materials"
DOI: 10.1038/s41524-020-00469-2
Abstract: Despite serious effort, the nature of the magnetic interactions and the role of electron-correlation effects in magnetic two-dimensional (2D) van der Waals materials remains elusive. Using CrI 3 as a model system, we show that… read more here.
Keywords: van der; der waals; electron correlation; correlation effects ... See more keywords
Reduced electronic correlation effects in half substituted Ba(Fe1−xCox)2As2
Sign Up to like & getrecommendations! Published in 2018 at "Applied Physics Letters"
DOI: 10.1063/1.5034488
Abstract: We report a comprehensive study of the tridimensional nature and orbital character of the low-energy electronic structure in 50% Cobalt doped Ba(Fe1−xCox)2As2 (d6.5), by using polarization- and photon energy-dependent angle-resolved photoemission spectroscopy. An extra electron-like… read more here.
Keywords: correlation; spectroscopy; correlation effects; xcox 2as2 ... See more keywords
Structural properties and isomerisation of simple S-nitrosothiols: ab initio studies with a simplified treatment of correlation effects
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Physics"
DOI: 10.1080/00268976.2019.1641639
Abstract: Despite the enormous biological significance, the structure-stability relationship in S-Nitrosothiols (RSNOs) that govern their activity in vivo is not well understood. We provide useful structural properties (bond length, vibrational frequency, dissociation energy, and interconversion barrier)… read more here.
Keywords: structural properties; bond; isomerisation simple; properties isomerisation ... See more keywords
Propagation of surface waves in semi-bounded quantum collisional plasmas with electron exchange-correlation effects
Sign Up to like & getrecommendations! Published in 2020 at "Physica Scripta"
DOI: 10.1088/1402-4896/ab69b8
Abstract: The propagation of surface waves in semi-bounded quantum collisional plasmas are investigated by taking into account the quantum Bohm potential, Fermi statistical pressure, electron exchange-correlation effects and collisional effects. The modified quantum hydrodynamic (QHD) model… read more here.
Keywords: electron exchange; plasmas; surface waves; surface ... See more keywords
Sensitivity of correlation effects and Shannon entropy in Be@C60 to the nature of confinement potentials
Sign Up to like & getrecommendations! Published in 2021 at "Physica Scripta"
DOI: 10.1088/1402-4896/ac098c
Abstract: The multi-configuration Dirac-Fock (MCDF) method is used to study the correlation effects in Be@C60 by investigating the localization properties of the electronic probability density distribution. The confinement environment is simulated by two types of model… read more here.
Keywords: confinement potentials; confinement; nature; correlation ... See more keywords
Roles of electron correlation effects for the accurate determination of gj factors of low-lying states of Cd+113 and their applications to atomic clocks
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review A"
DOI: 10.1103/physreva.100.042508
Abstract: We investigate roles of electron correlation effects in the determination of $g_j$ factors of the $ns~^2S_{1/2}$ ($n$=5,6,7), $np~^2P_{1/2,3/2}$ ($n$=5,6), $5d~^2D_{3/2,5/2}$, and $4f~^2F_{5/2,7/2}$ states of the singly ionized cadmium (Cd$^+$) ion. Single and double excited configurations… read more here.
Keywords: roles electron; electron correlation; correlation effects; determination factors ... See more keywords
Effects of strong correlations on the nonlinear response in Weyl-Kondo semimetals
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review B"
DOI: 10.1103/physrevb.104.085151
Abstract: Nonlinear responses give rise to various exciting phenomena, which are forbidden in linear responses. Among them, one of the most fascinating phenomena is the recently observed giant spontaneous Hall effect in Ce3Bi4Pd3. This material is… read more here.
Keywords: response; correlation effects; strong correlations; weyl kondo ... See more keywords