Both top-down and bottom-up localization schemes are proposed for constructing localized molecular orbitals (LMOs) of open-shell systems, via least change from fragments to molecule. The success of both schemes stems from (1) the primitive fragment LMOs that are local not only in space but also in energy and (2) the "conquer step" that allows arbitrary assignment of the unpaired electrons to fragments. Moreover, integral occupations are retained, so as to facilitate subsequent treatment of electron correlation and excitation.
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http://dx.doi.org/10.1063/1.4977929 | DOI Listing |
Nano Lett
January 2025
Institute of Physics, Center for Nanotechnology (CeNTech), University of Münster, 48149 Münster, Germany.
Transition metal complexes are well-known for their efficient light emission and are promising for applications ranging from bioimaging to light-emitting diodes. In solution, interactions between the metal centers of two complexes become possible and drastically change the photophysical properties. For real-world devices, solid-state materials consisting of these molecules are preferable.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
Department of Chemistry and Biochemistry, University of California, Santa Barbara, Santa Barbara, California 93106, United States.
Subsurface oxygen in oxide-derived copper catalysts significantly influences CO activation. However, its effect on the molecular charging process, the key to forming the CO intermediate, remains poorly understood. We employ many-body perturbation theory to investigate the impact of the structural factors induced by the subsurface oxygen on the charged activation of CO.
View Article and Find Full Text PDFSmall Methods
January 2025
Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, Uttar Pradesh, 208016, India.
Molecular electronics exhibiting resistive-switching memory features hold great promise for the next generation of digital technology. In this work, electrosynthesis of ruthenium polypyridyl nanoscale oligomeric films is demonstrated on an indium tin oxide (ITO) electrode followed by an ITO top contact deposition yielding large-scale (junction area = 0.7 × 0.
View Article and Find Full Text PDFBioinform Adv
December 2024
Structural and Computational Biology Group, Nutritional and Industrial Biochemistry Research Unit, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan 200005, Nigeria.
Motivation: Investigating novel drug-target interactions is crucial for expanding the chemical space of emerging therapeutic targets in human diseases. Herein, we explored the interactions of dipeptidyl peptidase-4 and protein tyrosine phosphatase 1B with selected terpenoids from African antidiabetic plants.
Results: Using molecular docking, molecular dynamics simulations, molecular mechanics with generalized Born and surface area solvation-free energy, and density functional theory analyses, the study revealed dipeptidyl peptidase-4 as a promising target.
Chem Asian J
January 2025
Kyoto Institute of Technology: Kyoto Kogei Sen'i Daigaku, Faculty of Molecular Chemistry and Engineering, Goshokaido-cho, Matsugasaki, Sakyo-ku, 606-0962, Kyoto, JAPAN.
Heteroarene-fused heteroles have attracted considerable attention owing to their unique electronic and photophysical properties. The bridging element plays a crucial role in determining the electronic characteristics of the resulting π-conjugated molecules. In this study, we synthesized a series of heteroarene-fused benzo[b]arsoles and investigated their structures and photophysical properties.
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