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Symmetry Breaking of Electronic Structure upon the π→π* Excitation in Anthranilic Acid Homodimer.
Molecules
November 2024
Institute of Physics, University of Rzeszów, 35-310 Rzeszów, Poland.
The main purpose of this study is to characterize the nature of the low-energy singlet excited states of the anthranilic acid homodimer (AA) and their changes (symmetry breaking) caused by deformation of the centrosymmetric, ground state structure of AA towards the geometry of the S state. We employ both the correlated ab initio methods (approximate Coupled Clusters Singles and Doubles-CC2 and CASSCF/NEVPT2) as well as the DFT/TDDFT calculations with two exchange-correlation functionals, i.e.
View Article and Find Full Text PDFExcited-State Forces with the Gaussian and Augmented Plane Wave Method for the Tamm-Dancoff Approximation of Time-Dependent Density Functional Theory.
J Chem Theory Comput
October 2024
Institute for Physical Chemistry, Christian-Albrechts-University, Max-Eyth-Strasse 1, 24118 Kiel, Germany.
Augmented plane wave methods enable an efficient description of atom-centered or localized features of the electronic density, circumventing high energy cutoffs and thus prohibitive computational costs of pure plane wave formulations. To complement existing implementations for ground-state properties and excitation energies, we present the extension of the Gaussian and augmented plane wave method to excited-state nuclear gradients within the Tamm-Dancoff approximation of time-dependent density functional theory and its implementation in the CP2K program package. Benchmarks for a test set of 35 small molecules demonstrate that maximum errors in the nuclear forces for excited states of singlet and triplet spin multiplicity are smaller than 0.
View Article and Find Full Text PDFOn Chemical Bonding in -GaRh and Its Effect on Structural Organization and Thermoelectric Behavior.
Inorg Chem
July 2024
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden, Germany.
In the course of systematic studies of intermetallic compounds GaTM (TM─transition metal), the compound GaRh is synthesized by direct reaction of the elements at 700 °C. The material obtained is characterized as a high-temperature modification of GaRh. Powder and single-crystal X-ray diffraction analyses reveal tetragonal symmetry (space group 4/, No.
View Article and Find Full Text PDFStrategies for improving the superconductivity of hydrides under high pressure.
J Phys Condens Matter
June 2024
Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, People's Republic of China.
The successful prediction and confirmation of unprecedentedly high-temperature superconductivity in compressed hydrogen-rich hydrides signify a remarkable advancement in the continuous quest for attaining room-temperature superconductivity. The recent studies have established a broad scope for developing binary and ternary hydrides and illustrated correlation between specific hydrogen motifs and high-s under high pressures. The analysis of the microscopic mechanism of superconductivity in hydrides suggests that the high electronic density of states at the Fermi level (E), the large phonon energy scale of the vibration modes and the resulting enhanced electron-phonon coupling are crucial contributors towards the high-phonon-mediated superconductors.
View Article and Find Full Text PDFThe origin of exceptionally large ductility in molybdenum alloys dispersed with irregular-shaped LaO nano-particles.
Nat Commun
May 2024
Center of Electron Microscopy and State Key Laboratory of Silicon and Advanced Semiconductor Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou, 310027, China.
Molybdenum and its alloys are known for their superior strength among body-centered cubic materials. However, their widespread application is hindered by a significant decrease in ductility at lower temperatures. In this study, we demonstrate the achievement of exceptional ductility in a Mo alloy containing rare-earth LaO nanoparticles through rotary-swaging, a rarity in Mo-based materials.
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