Laboratory of Theoretical Chemistry, Institute of Chemistry, ELTE Eötvös Loránd University, P.O. Box 32, H-1518 Budapest, Hungary.
Published: May 2024
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Article Abstract
The projected atomic orbital (PAO) technique is presented for the construction of virtual orbital spaces in projection-based embedding (PbE) applications. The proposed straightforward procedure produces a set of virtual orbitals that are used in the final, high-level calculation of the embedded active subsystem. The PAO scheme is demonstrated on intermolecular potentials of bimolecular complexes in ground and excited states, including Rydberg excitations. The results show the outstanding performance of the PbE method when used with PAO virtual orbitals compared with those produced using common orbital localization techniques. The good agreement of the resulting PbE potential curves with those from high-level dimer calculations, also in diffuse basis sets, confirms that the PAO technique can be suggested for future applications using top-down embedding methods.
Reliable corrosion inhibition systems are crucial for extending the lifespan of industrial metal structures. Quinolines, with their high adsorption capacity and protective efficiency, are promising next-generation inhibitors. However, the impact of substitutions on their coordination with iron surfaces requires deeper understanding.
The absence of intrinsic magnetism in two-dimensional (2D) materials demands functionalization as necessary for broadening their applications. In this work, doping with transition metals (Mn and Fe) is proposed to modify the electronic and magnetic properties of a GeS monolayer. A pristine monolayer is an indirect gap semiconductor with an energy gap of 0.
Institute of Interdisciplinary Studies, Key Laboratory for Matter Microstructure and Function of Hunan Province, Key Laboratory of Low-dimensional Quantum Structures and Quantum Control, School of Physics and Electronics, Hunan Normal University, Changsha, China.
Unlabelled: Podophage tails are too short to span the cell envelope during infection. Consequently, podophages initially eject the core proteins within the head for the formation of an elongated trans-envelope channel for DNA ejection. Although the core proteins of bacteriophage T7 have been resolved at near-atomic resolution, the mechanisms of core proteins and DNA ejection remain to be fully elucidated.
Tin (Sn)-based two-dimensional (2D) materials exhibit intriguing mechanical and optoelectrical properties owing to their non-centrosymmetric crystallinity and tunable band structures. A judicious integration of these individually decoupled properties is projected to introduce unparalleled functionalities into them, which remain largely unexplored. Herein, we develop wafer-scale tin selenide (SnSe, 0 < < 1) 2D layers composed of thermodynamically stable coexisting phases of SnSe and SnSe with distinct functionalities and identify a strong interplay between their mechanical and optoelectrical characteristics.
Department of Microbial Cellular and Molecular Biology, College of Natural and Computational Sciences, Addis Ababa University, Addis Ababa 9086, Ethiopia.
Head and neck cancers (HNCs) are the sixth most commonly diagnosed cancer and the eighth leading cause of cancer-related mortality worldwide, with squamous cell carcinoma being the most prevalent type. The global incidence of HNCs is steadily increasing, projected to rise by approximately 30% per year by 2030, a trend observed in both developed and undeveloped countries. This study involved serum proteomic profiling to identify predictive clinical biomarkers in cancer patients undergoing chemoradiotherapy (CRT).
