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Extension of the D3 and D4 London dispersion corrections to the full actinides series.
Phys Chem Chem Phys
August 2024
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
Article Synopsis
- Modern computational chemistry relies on efficient dispersion corrections, like the D3 and D4 models, to improve modeling accuracy for actinides and related compounds.
- This work successfully expands these models to include the entire series of actinides, plus francium and radium, utilizing a slightly adjusted parameterization strategy and a new data set called AcQM for actinide compounds.
- The new models show comparable accuracy to more complex methods while maintaining a good balance between computational cost and performance, and they will be available in both standalone codes and the upcoming ORCA 6.0 package.
Core Excitations of Uranyl in CsUOCl from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations.
Inorg Chem
July 2023
Univ. Lille, CNRS, UMR 8523-PhLAM-Physique des Lasers Atomes et Molécules, F-59000 Lille, France.
X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insights into the electronic structures of molecules and materials. Interpreting experimental results requires reliable theoretical models, accounting for environmental, relativistic, electron correlation, and orbital relaxation effects in a balanced manner. In this work, we present a protocol for the simulation of core excited spectra with damped response time-dependent density functional theory based on the Dirac-Coulomb Hamiltonian (4c-DR-TD-DFT), in which environmental effects are accounted for through the frozen density embedding (FDE) method.
View Article and Find Full Text PDFHigh resolution electronic spectroscopy of uranium mononitride, UN.
J Chem Phys
June 2023
School of Molecular Sciences, Arizona State University, Tempe, Arizona 85287, USA.
The isoelectronic molecules UN and UO+ are known to have Ω = 3.5 and Ω = 4.5 ground states, respectively (where Ω is the unsigned projection of the electronic angular momentum along the internuclear axis).
View Article and Find Full Text PDFModeling thermodiffusion in aqueous sodium chloride solutions-Which water model is best?
J Chem Phys
April 2022
Research School of Biology, Australian National University, Canberra, Australia.
Article Synopsis
- Thermodiffusion is the movement of particles caused by a temperature difference, relevant in applications like cancer detection and uranium enrichment.
- Molecular dynamics (MD) simulations are used to study this behavior, but current models struggle to accurately predict the Soret coefficient, which indicates how species migrate in a temperature gradient.
- This study evaluates various water models to improve MD accuracy for thermodiffusion in NaCl solutions, finding that the TIP3P-FB model best matches experimental values and can guide future research in this area.
Influence of Alkaline Earth Metal Ions on Structures and Luminescent Properties of NaMUO(CO) (M = Mg, Ca; , = 0-2): Time-Resolved Fluorescence Spectroscopy and Studies.
Inorg Chem
October 2020
UMR 8523-PhLAM-Physique des Lasers Atomes et Molécules, Université de Lille, CNRS, 59000 Lille, France.
The luminescence spectra of triscarbonatouranyl complexes were determined by experimental and theoretical methods. Time-resolved laser-induced fluorescence spectroscopy was used to monitor spectra of uranyl and bicarbonate solutions at 0.1 mol kg ionic strength and pH 8.
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