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Relativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements.
Phys Chem Chem Phys
January 2025
Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, Pfaffenwaldring 57, Stuttgart, 70569, Germany.
In this study, we report a comprehensive calculation of the static dipole polarizabilities of group 12 elements using the finite-field approach combined with the relativistic coupled-cluster method, including single, double, and perturbative triple excitations. Relativistic effects are systematically investigated, including scalar-relativistic, spin-orbit coupling (SOC), and fully relativistic Dirac-Coulomb contributions. The final recommended polarizability values are 37.
View Article and Find Full Text PDFProteins drive biochemical transformations by transitioning through distinct conformational states. Understanding these states is essential for modulating protein function. Although X-ray crystallography has enabled revolutionary advances in protein structure prediction by machine learning, this connection was made at the level of atomic models, not the underlying data.
View Article and Find Full Text PDFNanoscale visualization of crack tips inside molten corium-concrete interaction debris using 3D-FIB-SEM with multiphase positional misalignment correction.
Microscopy (Oxf)
January 2025
Faculty of Engineering, Kyushu University, Fukuoka 819-0395, Japan.
Characterizing molten corium-concrete interaction (MCCI) fuel debris in Fukushima reactors is essential to develop efficient methods for its removal. To enhance the accuracy of microscopic observation and focused ion beam (FIB) microsampling of MCCI fuel debris, we developed a three-dimentional FIB scanning electron microscopy (SEM) technique with a multiphase positional misalignment (MPPM) correction method. This system automatically aligns voxel positions, corrects contrast, and removes artifacts from a series of over 500 SEM images.
View Article and Find Full Text PDFAuthor Correction: An atomically controlled insulator-to-metal transition in iridate/manganite heterostructures.
Nat Commun
January 2025
Anhui Key Laboratory of Low-Energy Quantum Materials and Devices, High Magnetic Field Laboratory, HFIPS, Chinese Academy of Sciences, Hefei, Anhui, China.
A Highly Correlated, Multireference Study of the Lowest Lying Singlet and Triplet States of the Four Thiophene Diradicals.
J Comput Chem
January 2025
Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia, USA.
The energies and geometries of the lowest lying singlet and triplet states of the four diradicals formed by removing two H atoms from thiophene have been characterized. We utilized the highly correlated, multireference methods configuration interaction with single and double excitations with and without the Pople correction for size-extensivity (MR-CISD+Q and MR-CISD) and averaged quadratic coupled cluster theory (MR-AQCC). CAS (8,7) and CAS (10,8) active spaces involving σ, σ*, π, and π* orbitals were employed along with the cc-pVDZ and cc-pVTZ basis sets.
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