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DOCSIC: A Mean-Field Method for Orbital-by-Orbital Self-Interaction Correction
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Correction to “Intra- and Inter-Molecular Charge Transfer Dynamics of Carbene–Metal–Amide Photosensitizers”
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Correction to “Toward Chemical Accuracy for Chemi- and Physisorption with an Efficient Density Functional”
In the original manuscript, the value of parameter c was not explicitly provided. We wish to clarify that c was refitted to the hydrogen atom exchange energy, using the updated value of κ. With the updated κ = 0.2501, the optimized value of the parameter is c = 0.391596228. These values supersede any implicit assumptions about c in the original manuscript, and readers are encouraged to use these parameters for reproducing the results presented therein.
Surface and Optoelectronic Properties of Ultrathin Trigonal Selenium: A Density Functional Theory Study with van der Waals Correction
Selenium is a crucial earth-abundant and non-toxic semiconductor with a wide range of applications across the semiconductor industries. Selenium has drawn attention from scientific communities for its wide range of applicability: from photovoltaics to imaging devices. Its usage as a photosensitive material largely involves the synthesis of the amorphous phase (a-Se) via various experimental techniques. However, the ground state crystalline phase of this material, known as the trigonal selenium (\textit{t}-Se), is not extensively studied for its optimum electronic and optical properties. In this work, we present density functional theory (DFT) based systematic studies on the ultra-thin $(10\overline{1}0)$ surface slabs of \textit{t}-Se. We report the surface energies, work function, electronic and optical properties as a function of number of layers for $(10\overline{1}0)$ surface slabs to access its suitability for applications as a photosensitive material.
Correction to “Development of Fmoc-Protected Bis-Amino Acids toward Automated Synthesis of Highly Functionalized Spiroligomers”
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Correction to “First-Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/InSb Interface”
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Correction to “Influence of Adhesion on the Chemical Potential of Supported Nanoparticles as Modeled with Spherical Caps”
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Correction to “Impact of Sn Lewis Acid Sites on the Dehydration of Cyclohexanol”
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Correction to “Fe-Doped Ni-Based Catalysts Surpass Ir-Baselines for Oxygen Evolution Due to Optimal Charge-Transfer Characteristics”
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Correction to “Anions in Corrosion: Influence of Polymer Electrolytes on the Interfacial Ion Transfer Kinetics of Cu at Au(111) Surfaces”
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Testing the r 2 SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction
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Correction to “Self-Assembly of Accumulated Sphingolipids into Cytotoxic Fibrils in Globoid Cell Leukodystrophy and Their Inhibition by Small Molecules in Vitro”
Dr. Laor Bar-Yosef was significantly involved in the introduction and use of the Raman microspectroscopy part of this project. She was a major contributor to the novel conceptual use of this technology for detecting and monitoring sphingolipids in vitro and in cells. As expected from her deep involvement, Dr. Laor Bar-Yosef took part in analyzing the corresponding results.